#=============================================================================
data_global
loop_
_journal_name_full 'European Journal of Chemistry'
_journal_coden_ASTM EJCUA9
_journal_volume 13
_journal_issue 2
_journal_year 2022
_journal_page_first 196
_journal_page_last 205
#=============================================================================
data_2253-18410-1-sp
_audit_creation_date 2022-04-12
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number '2018/3'
loop_
_audit_author_name
_audit_author_address
'Ndoye, Cheikh'
;
D\'epartement de Chimie
Facult\'e des Sciences et Techniques
Universit\'e Cheikh Anta Diop
Dakar, S\'en\'egal
;
'Diouf, Ousmane'
;
D\'epartement de Chimie
Facult\'e des Sciences et Techniques
Universit\'e Cheikh Anta Diop
Dakar, S\'en\'egal
;
'Seck, Gorgui Awa'
;
D\'epartement de Chimie
Facult\'e des Sciences et Techniques
Universit\'e Alioune Diop
Bambey, S\'en\'egal
;
'Thiam, Ibrahima Elhadj'
;
D\'epartement de Chimie
Facult\'e des Sciences et Techniques
Universit\'e Cheikh Anta Diop
Dakar, S\'en\'egal
;
'Excoffier, Gr\'egory'
;
Aix Marseille Univ, CNRS, Centrale Marseille, FSCM, Spectropole, Marseille,
France
;
'Gaye, Mohamed'
;
D\'epartement de Chimie
Facult\'e des Sciences et Techniques
Universit\'e Cheikh Anta Diop
Dakar, S\'en\'egal
;
_audit_contact_author_address ?
_audit_contact_author_email ?
_audit_contact_author_fax ?
_audit_contact_author_name ?
_audit_contact_author_phone ?
_audit_update_record
;
2022-04-07 # Formatted by publCIF
;
_publ_section_references
;
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann,
H. (2009). J. Appl. Cryst. 42, 339--341.
Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C8 H18 N6 Ni O2 S2, 2(C N S)'
_chemical_formula_sum 'C10 H18 N8 Ni O2 S4'
_chemical_formula_weight 469.27
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Ni' 'Ni' -3.0029 0.5091
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 11.57520(10)
_cell_length_b 12.32530(10)
_cell_length_c 14.2257(2)
_cell_angle_alpha 90
_cell_angle_beta 106.8550(10)
_cell_angle_gamma 90
_cell_volume 1942.36(4)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 4550
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 30.6214
_cell_measurement_theta_min 4.2925
_shelx_estimated_absorpt_T_max 0.397
_shelx_estimated_absorpt_T_min 0.235
_exptl_absorpt_coefficient_mu 5.672
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_process_details ?
_exptl_crystal_colour green
_exptl_crystal_colour_primary green
_exptl_crystal_density_diffrn 1.605
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description tab
_exptl_crystal_F_000 968
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0348
_diffrn_reflns_av_unetI/netI 0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 16439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 72.814
_diffrn_reflns_theta_min 4.354
_diffrn_ambient_temperature 295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method ?
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 3522
_reflns_number_total 3814
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement ?
_computing_data_collection ?
_computing_data_reduction ?
_computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max 0.537
_refine_diff_density_min -0.449
_refine_diff_density_rms 0.091
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.027
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 234
_refine_ls_number_reflns 3814
_refine_ls_number_restraints 6
_refine_ls_R_factor_all 0.0402
_refine_ls_R_factor_gt 0.0378
_refine_ls_restrained_S_all 1.036
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.6286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1023
_refine_ls_wR_factor_ref 0.1061
_refine_special_details ?
_olex2_refinement_description
;
1. Restrained distances
O2-H2
0.85 with sigma of 0.01
O1-H1
0.85 with sigma of 0.01
C5-H2
1.89105 with sigma of 0.02
Ni1-H2
2.829757 with sigma of 0.02
C1-H1
1.882105 with sigma of 0.02
Ni1-H1
2.815507 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
N2(H2A), N5(H5)
2.c X=CH2 refined with riding coordinates:
N3(H3A,H3B), N6(H6A,H6B)
2.d Idealised Me refined as rotating group:
C3(H3C,H3D,H3E), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.83270(3) 0.75737(2) 0.50035(2) 0.02934(12) Uani 1 1 d D . . . .
S1 S 0.88002(4) 0.61229(4) 0.61764(4) 0.03929(14) Uani 1 1 d . . . . .
S2 S 0.89059(4) 0.89777(4) 0.62040(4) 0.03821(14) Uani 1 1 d . . . . .
S3 S 0.44163(5) 0.39122(6) 0.38134(5) 0.0631(2) Uani 1 1 d . . . . .
S4 S 0.20719(6) 0.88804(5) 0.61296(6) 0.0642(2) Uani 1 1 d . . . . .
O1 O 0.83521(13) 0.85611(12) 0.37858(10) 0.0396(3) Uani 1 1 d D . . . .
H1 H 0.831(2) 0.9267(8) 0.3772(17) 0.059 Uiso 1 1 d D U . . .
O2 O 0.72456(13) 0.65479(12) 0.38946(11) 0.0417(3) Uani 1 1 d D . . . .
H2 H 0.7180(18) 0.5853(7) 0.3959(18) 0.063 Uiso 1 1 d D U . . .
N1 N 0.98869(13) 0.71402(12) 0.47622(11) 0.0296(3) Uani 1 1 d . . . . .
N4 N 0.66564(13) 0.80361(13) 0.49661(11) 0.0319(3) Uani 1 1 d . . . . .
N2 N 1.06242(14) 0.64129(14) 0.53969(12) 0.0349(3) Uani 1 1 d . . . . .
H2A H 1.132590 0.625602 0.534255 0.042 Uiso 1 1 calc R U . . .
N5 N 0.65127(14) 0.87130(14) 0.56867(13) 0.0379(4) Uani 1 1 d . . . . .
H5 H 0.580450 0.885972 0.573207 0.046 Uiso 1 1 calc R U . . .
N3 N 1.10101(17) 0.53357(18) 0.67370(15) 0.0535(5) Uani 1 1 d . . . . .
H3A H 1.172555 0.524798 0.668369 0.064 Uiso 1 1 calc R U . . .
H3B H 1.080494 0.502103 0.720392 0.064 Uiso 1 1 calc R U . . .
N6 N 0.73164(18) 0.97221(18) 0.70516(15) 0.0533(5) Uani 1 1 d . . . . .
H6A H 0.659642 0.980286 0.709682 0.064 Uiso 1 1 calc R U . . .
H6B H 0.791675 1.001633 0.747942 0.064 Uiso 1 1 calc R U . . .
C8 C 0.75007(18) 0.91438(16) 0.63221(14) 0.0353(4) Uani 1 1 d . . . . .
C4 C 1.02272(17) 0.59532(15) 0.61021(14) 0.0338(4) Uani 1 1 d . . . . .
N7 N 0.68541(18) 0.43246(18) 0.40980(18) 0.0575(5) Uani 1 1 d . . . . .
C6 C 0.57526(18) 0.77145(17) 0.42711(15) 0.0370(4) Uani 1 1 d . . . . .
C2 C 1.01773(18) 0.75043(14) 0.40272(15) 0.0344(4) Uani 1 1 d . . . . .
C1 C 0.9310(2) 0.82965(18) 0.33873(16) 0.0421(4) Uani 1 1 d D . . . .
H1A H 0.974013 0.895350 0.331944 0.051 Uiso 1 1 calc R U . . .
H1B H 0.897787 0.798563 0.273842 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5837(2) 0.41563(17) 0.39808(16) 0.0417(4) Uani 1 1 d . . . . .
N8 N 0.4502(2) 0.9295(2) 0.6395(2) 0.0745(7) Uani 1 1 d . . . . .
C5 C 0.6043(2) 0.69503(19) 0.35502(16) 0.0462(5) Uani 1 1 d D . . . .
H5A H 0.548320 0.634551 0.343266 0.055 Uiso 1 1 calc R U . . .
H5B H 0.593918 0.732397 0.293106 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3491(2) 0.91084(19) 0.62545(16) 0.0459(5) Uani 1 1 d . . . . .
C3 C 1.1274(2) 0.7207(2) 0.37412(19) 0.0546(6) Uani 1 1 d . . . . .
H3C H 1.196058 0.758187 0.415603 0.082 Uiso 1 1 calc R U . . .
H3D H 1.116568 0.740835 0.306925 0.082 Uiso 1 1 calc R U . . .
H3E H 1.140369 0.643824 0.381358 0.082 Uiso 1 1 calc R U . . .
C7 C 0.44724(19) 0.8019(2) 0.4122(2) 0.0560(6) Uani 1 1 d . . . . .
H7A H 0.413496 0.757227 0.452906 0.084 Uiso 1 1 calc R U . . .
H7B H 0.402680 0.791344 0.344527 0.084 Uiso 1 1 calc R U . . .
H7C H 0.442657 0.876683 0.429511 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.02486(19) 0.03194(19) 0.0322(2) 0.00023(11) 0.00973(14) 0.00069(11)
S1 0.0330(3) 0.0459(3) 0.0432(3) 0.01291(19) 0.0177(2) 0.00416(18)
S2 0.0273(2) 0.0455(3) 0.0412(3) -0.00917(19) 0.00907(19) -0.00271(18)
S3 0.0384(3) 0.0851(5) 0.0654(4) 0.0270(3) 0.0144(3) -0.0067(3)
S4 0.0433(3) 0.0512(4) 0.0930(5) -0.0092(3) 0.0118(3) -0.0078(2)
O1 0.0417(7) 0.0382(7) 0.0411(7) 0.0074(6) 0.0157(6) 0.0054(6)
O2 0.0365(7) 0.0417(7) 0.0442(8) -0.0095(6) 0.0074(6) -0.0024(6)
N1 0.0274(7) 0.0309(7) 0.0316(7) 0.0007(6) 0.0100(6) 0.0004(6)
N4 0.0258(7) 0.0346(8) 0.0354(8) 0.0001(6) 0.0091(6) 0.0003(6)
N2 0.0257(7) 0.0424(8) 0.0375(8) 0.0050(7) 0.0109(6) 0.0055(6)
N5 0.0263(7) 0.0469(9) 0.0421(9) -0.0047(7) 0.0123(6) 0.0030(6)
N3 0.0414(9) 0.0731(13) 0.0473(10) 0.0232(9) 0.0149(8) 0.0182(9)
N6 0.0421(10) 0.0675(13) 0.0516(11) -0.0197(9) 0.0157(8) 0.0034(9)
C8 0.0338(9) 0.0361(9) 0.0361(9) 0.0007(7) 0.0102(7) 0.0047(7)
C4 0.0327(9) 0.0351(9) 0.0332(9) 0.0014(7) 0.0089(7) 0.0020(7)
N7 0.0373(10) 0.0580(12) 0.0776(15) -0.0085(11) 0.0174(9) 0.0002(9)
C6 0.0296(9) 0.0409(10) 0.0377(10) 0.0068(8) 0.0056(8) -0.0009(7)
C2 0.0344(10) 0.0353(9) 0.0359(10) -0.0026(7) 0.0141(8) -0.0032(7)
C1 0.0478(11) 0.0438(11) 0.0391(10) 0.0088(8) 0.0194(9) 0.0017(9)
C9 0.0431(12) 0.0381(10) 0.0445(11) 0.0023(8) 0.0139(8) 0.0025(8)
N8 0.0463(13) 0.0982(19) 0.0865(17) -0.0294(15) 0.0311(12) 0.0013(12)
C5 0.0401(10) 0.0485(12) 0.0412(11) -0.0063(9) -0.0021(8) -0.0017(9)
C10 0.0450(12) 0.0492(12) 0.0446(11) -0.0152(9) 0.0147(9) 0.0054(9)
C3 0.0486(13) 0.0704(15) 0.0554(14) 0.0088(12) 0.0317(11) 0.0087(11)
C7 0.0282(10) 0.0762(17) 0.0564(13) 0.0068(12) 0.0009(9) 0.0040(10)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.3983(5) . ?
Ni1 S2 2.3867(5) . ?
Ni1 O1 2.1240(14) . ?
Ni1 O2 2.1234(14) . ?
Ni1 N1 2.0057(15) . ?
Ni1 N4 2.0018(15) . ?
S1 C4 1.698(2) . ?
S2 C8 1.695(2) . ?
S3 C9 1.620(2) . ?
S4 C10 1.625(2) . ?
O1 H1 0.871(9) . ?
O1 C1 1.422(3) . ?
O2 H2 0.867(9) . ?
O2 C5 1.424(3) . ?
N1 N2 1.379(2) . ?
N1 C2 1.269(3) . ?
N4 N5 1.369(2) . ?
N4 C6 1.276(3) . ?
N2 H2A 0.8600 . ?
N2 C4 1.344(3) . ?
N5 H5 0.8600 . ?
N5 C8 1.344(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C4 1.320(3) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.326(3) . ?
N7 C9 1.159(3) . ?
C6 C5 1.501(3) . ?
C6 C7 1.483(3) . ?
C2 C1 1.503(3) . ?
C2 C3 1.487(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N8 C10 1.152(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S1 94.74(2) . . ?
O1 Ni1 S1 160.09(4) . . ?
O1 Ni1 S2 95.78(4) . . ?
O2 Ni1 S1 92.26(5) . . ?
O2 Ni1 S2 161.09(4) . . ?
O2 Ni1 O1 83.09(6) . . ?
N1 Ni1 S1 83.40(5) . . ?
N1 Ni1 S2 103.63(5) . . ?
N1 Ni1 O1 77.71(6) . . ?
N1 Ni1 O2 94.60(6) . . ?
N4 Ni1 S1 104.76(5) . . ?
N4 Ni1 S2 83.18(5) . . ?
N4 Ni1 O1 93.25(6) . . ?
N4 Ni1 O2 78.05(6) . . ?
N4 Ni1 N1 169.08(6) . . ?
C4 S1 Ni1 94.51(7) . . ?
C8 S2 Ni1 94.59(7) . . ?
Ni1 O1 H1 125.3(14) . . ?
C1 O1 Ni1 112.98(11) . . ?
C1 O1 H1 105.1(13) . . ?
Ni1 O2 H2 124.1(14) . . ?
C5 O2 Ni1 110.79(12) . . ?
C5 O2 H2 105.9(13) . . ?
N2 N1 Ni1 118.57(11) . . ?
C2 N1 Ni1 120.89(13) . . ?
C2 N1 N2 120.52(16) . . ?
N5 N4 Ni1 118.67(11) . . ?
C6 N4 Ni1 120.05(14) . . ?
C6 N4 N5 121.27(16) . . ?
N1 N2 H2A 120.6 . . ?
C4 N2 N1 118.84(15) . . ?
C4 N2 H2A 120.6 . . ?
N4 N5 H5 120.7 . . ?
C8 N5 N4 118.68(15) . . ?
C8 N5 H5 120.7 . . ?
H3A N3 H3B 120.0 . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
N5 C8 S2 122.63(15) . . ?
N6 C8 S2 121.27(16) . . ?
N6 C8 N5 116.09(18) . . ?
N2 C4 S1 122.94(14) . . ?
N3 C4 S1 121.05(16) . . ?
N3 C4 N2 116.00(18) . . ?
N4 C6 C5 115.37(18) . . ?
N4 C6 C7 126.4(2) . . ?
C7 C6 C5 118.27(19) . . ?
N1 C2 C1 116.00(18) . . ?
N1 C2 C3 126.10(19) . . ?
C3 C2 C1 117.89(19) . . ?
O1 C1 C2 111.63(16) . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N7 C9 S3 179.6(2) . . ?
O2 C5 C6 111.96(16) . . ?
O2 C5 H5A 109.2 . . ?
O2 C5 H5B 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N8 C10 S4 176.1(2) . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C4 N2 -12.15(17) . . . . ?
Ni1 S1 C4 N3 169.07(18) . . . . ?
Ni1 S2 C8 N5 -12.91(17) . . . . ?
Ni1 S2 C8 N6 167.72(18) . . . . ?
Ni1 O1 C1 C2 -9.0(2) . . . . ?
Ni1 O2 C5 C6 -20.2(2) . . . . ?
Ni1 N1 N2 C4 5.5(2) . . . . ?
Ni1 N1 C2 C1 2.1(2) . . . . ?
Ni1 N1 C2 C3 -176.91(18) . . . . ?
Ni1 N4 N5 C8 7.8(2) . . . . ?
Ni1 N4 C6 C5 2.8(2) . . . . ?
Ni1 N4 C6 C7 -177.54(18) . . . . ?
N1 N2 C4 S1 6.7(3) . . . . ?
N1 N2 C4 N3 -174.50(18) . . . . ?
N1 C2 C1 O1 5.0(3) . . . . ?
N4 N5 C8 S2 5.8(3) . . . . ?
N4 N5 C8 N6 -174.75(18) . . . . ?
N4 C6 C5 O2 12.4(3) . . . . ?
N2 N1 C2 C1 -179.72(17) . . . . ?
N2 N1 C2 C3 1.3(3) . . . . ?
N5 N4 C6 C5 -178.33(18) . . . . ?
N5 N4 C6 C7 1.3(3) . . . . ?
C6 N4 N5 C8 -171.03(19) . . . . ?
C2 N1 N2 C4 -172.70(18) . . . . ?
C3 C2 C1 O1 -175.9(2) . . . . ?
C7 C6 C5 O2 -167.2(2) . . . . ?
_shelx_res_file
;
TITL cn05mnino3_a.res in P2(1)/n
2253-18410-1-sp.res
created by SHELXL-2018/3 at 10:24:11 on 06-Apr-2022
REM Old TITL cn05mnino3_a.res in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.203, Rweak 0.006, Alpha 0.025
REM 0.955 for 198 systematic absences, Orientation as input
REM Formula found by SHELXT: C11 N5 O6 K3
CELL 1.54184 11.5752 12.3253 14.2257 90 106.855 90
ZERR 4 0.0001 0.0001 0.0002 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N Ni O S
UNIT 40 72 32 4 8 16
DFIX 0.85 0.01 O2 H2
DFIX 0.85 0.01 O1 H1
DANG 1.89105 0.02 C5 H2
DANG 2.829757 0.02 Ni1 H2
DANG 1.882105 0.02 C1 H1
DANG 2.815507 0.02 Ni1 H1
L.S. 10 0 0
PLAN 5
SIZE 0.2 0.2 0.36
TEMP 21.85
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.068100 0.628600
FVAR 0.30632
NI1 4 0.832701 0.757373 0.500349 11.00000 0.02486 0.03194 =
0.03216 0.00023 0.00973 0.00069
S1 6 0.880017 0.612292 0.617641 11.00000 0.03301 0.04585 =
0.04320 0.01291 0.01765 0.00416
S2 6 0.890592 0.897770 0.620396 11.00000 0.02734 0.04553 =
0.04120 -0.00917 0.00907 -0.00271
S3 6 0.441634 0.391223 0.381338 11.00000 0.03842 0.08509 =
0.06537 0.02703 0.01440 -0.00666
S4 6 0.207195 0.888041 0.612959 11.00000 0.04334 0.05122 =
0.09296 -0.00921 0.01182 -0.00781
O1 5 0.835205 0.856108 0.378584 11.00000 0.04171 0.03821 =
0.04109 0.00739 0.01566 0.00541
H1 2 0.831396 0.926661 0.377206 11.00000 -1.50000
O2 5 0.724560 0.654794 0.389456 11.00000 0.03654 0.04172 =
0.04418 -0.00952 0.00740 -0.00244
H2 2 0.718017 0.585279 0.395883 11.00000 -1.50000
N1 3 0.988688 0.714025 0.476221 11.00000 0.02736 0.03091 =
0.03157 0.00067 0.01004 0.00037
N4 3 0.665639 0.803609 0.496606 11.00000 0.02580 0.03461 =
0.03536 0.00010 0.00909 0.00032
N2 3 1.062417 0.641287 0.539694 11.00000 0.02574 0.04240 =
0.03754 0.00503 0.01091 0.00549
AFIX 43
H2A 2 1.132590 0.625602 0.534255 11.00000 -1.20000
AFIX 0
N5 3 0.651270 0.871296 0.568665 11.00000 0.02635 0.04691 =
0.04210 -0.00467 0.01234 0.00303
AFIX 43
H5 2 0.580450 0.885972 0.573207 11.00000 -1.20000
AFIX 0
N3 3 1.101013 0.533571 0.673696 11.00000 0.04143 0.07308 =
0.04732 0.02325 0.01490 0.01824
AFIX 93
H3A 2 1.172555 0.524798 0.668369 11.00000 -1.20000
H3B 2 1.080494 0.502103 0.720392 11.00000 -1.20000
AFIX 0
N6 3 0.731636 0.972211 0.705159 11.00000 0.04206 0.06751 =
0.05156 -0.01967 0.01571 0.00342
AFIX 93
H6A 2 0.659642 0.980286 0.709682 11.00000 -1.20000
H6B 2 0.791675 1.001633 0.747942 11.00000 -1.20000
AFIX 0
C8 1 0.750074 0.914384 0.632207 11.00000 0.03379 0.03615 =
0.03607 0.00072 0.01016 0.00475
C4 1 1.022716 0.595321 0.610214 11.00000 0.03271 0.03513 =
0.03319 0.00140 0.00886 0.00197
N7 3 0.685409 0.432464 0.409804 11.00000 0.03733 0.05804 =
0.07758 -0.00846 0.01736 0.00022
C6 1 0.575255 0.771447 0.427109 11.00000 0.02963 0.04089 =
0.03775 0.00679 0.00559 -0.00087
C2 1 1.017733 0.750430 0.402722 11.00000 0.03442 0.03532 =
0.03593 -0.00257 0.01412 -0.00319
C1 1 0.930991 0.829651 0.338731 11.00000 0.04780 0.04378 =
0.03907 0.00880 0.01939 0.00174
AFIX 23
H1A 2 0.974013 0.895350 0.331944 11.00000 -1.20000
H1B 2 0.897787 0.798563 0.273842 11.00000 -1.20000
AFIX 0
C9 1 0.583684 0.415631 0.398084 11.00000 0.04310 0.03815 =
0.04448 0.00229 0.01391 0.00249
N8 3 0.450198 0.929532 0.639467 11.00000 0.04635 0.09816 =
0.08651 -0.02935 0.03113 0.00129
C5 1 0.604312 0.695034 0.355022 11.00000 0.04015 0.04850 =
0.04124 -0.00627 -0.00208 -0.00168
AFIX 23
H5A 2 0.548320 0.634551 0.343266 11.00000 -1.20000
H5B 2 0.593918 0.732397 0.293106 11.00000 -1.20000
AFIX 0
C10 1 0.349132 0.910841 0.625450 11.00000 0.04500 0.04921 =
0.04464 -0.01515 0.01465 0.00542
C3 1 1.127397 0.720684 0.374118 11.00000 0.04857 0.07041 =
0.05537 0.00880 0.03166 0.00870
AFIX 137
H3C 2 1.196058 0.758187 0.415603 11.00000 -1.50000
H3D 2 1.116568 0.740835 0.306925 11.00000 -1.50000
H3E 2 1.140369 0.643824 0.381358 11.00000 -1.50000
AFIX 0
C7 1 0.447236 0.801856 0.412199 11.00000 0.02818 0.07620 =
0.05643 0.00680 0.00092 0.00400
AFIX 137
H7A 2 0.413496 0.757227 0.452906 11.00000 -1.50000
H7B 2 0.402680 0.791344 0.344527 11.00000 -1.50000
H7C 2 0.442657 0.876683 0.429511 11.00000 -1.50000
AFIX 0
HKLF 4
REM cn05mnino3_a.res in P2(1)/n
REM wR2 = 0.1061, GooF = S = 1.027, Restrained GooF = 1.036 for all data
REM R1 = 0.0378 for 3522 Fo > 4sig(Fo) and 0.0402 for all 3814 data
REM 234 parameters refined using 6 restraints
END
WGHT 0.0681 0.6285
REM Highest difference peak 0.537, deepest hole -0.449, 1-sigma level 0.091
Q1 1 0.2200 0.9035 0.5575 11.00000 0.05 0.54
Q2 1 0.7492 0.7934 0.4939 11.00000 0.05 0.40
Q3 1 0.9236 0.7171 0.5023 11.00000 0.05 0.35
Q4 1 0.4453 0.4571 0.3984 11.00000 0.05 0.30
Q5 1 1.2045 0.3807 0.7363 11.00000 0.05 0.29
;
_shelx_res_checksum 7430
_shelx_hkl_file
;
0 0 1 1.28 0.22
0 0 2 2633.11 64.50
0 0 3 -0.05 0.30
0 0 4 5181.11 127.14
0 0 5 0.11 0.38
0 0 6 10.59 1.66
0 0 7 0.48 0.36
0 0 8 3467.95 89.74
0 0 9 0.67 0.73
0 0 10 684.79 18.89
0 0 10 636.64 18.00
0 0 11 -0.09 0.38
0 0 11 -0.08 0.25
0 0 11 -0.09 0.68
0 0 12 58.46 3.39
0 0 13 -0.26 0.46
0 0 14 0.75 0.38
0 0 15 0.34 0.33
0 0 16 109.31 3.94
0 0 16 115.30 4.08
0 1 0 0.25 0.08
0 1 0 0.25 0.10
0 1 1 1.76 0.30
0 -1 1 1.91 0.30
0 1 2 289.62 8.42
0 -1 2 285.48 8.04
0 1 3 44.48 2.58
0 -1 3 47.50 2.36
0 1 4 26.94 2.19
0 -1 4 25.80 1.96
0 1 5 33.84 2.74
0 -1 5 32.15 2.56
0 -1 6 258.42 10.21
0 1 6 294.28 10.70
0 -1 7 10.13 1.77
0 1 7 9.98 1.75
0 1 8 34.83 3.56
0 -1 8 30.76 3.39
0 -1 9 1.44 0.90
0 1 9 0.02 0.54
0 -1 10 95.41 4.44
0 1 10 99.23 4.38
0 1 10 89.62 3.78
0 -1 10 91.11 3.85
0 1 10 117.01 7.73
0 -1 10 117.58 7.76
0 1 11 16.33 1.64
0 -1 11 15.71 1.67
0 1 11 16.68 1.40
0 1 11 21.29 3.34
0 -1 11 16.82 2.99
0 -1 12 4.94 0.88
0 1 12 5.54 0.97
0 1 12 4.50 0.69
0 1 13 16.55 1.65
0 -1 13 14.31 1.60
0 -1 14 85.36 4.10
0 1 14 89.62 4.06
0 -1 15 41.00 2.38
0 1 15 39.44 2.31
0 -1 16 12.84 1.08
0 1 16 12.65 1.05
0 1 16 11.83 0.98
0 -1 16 12.40 1.03
0 2 0 1000.56 25.30
0 2 0 1033.56 25.17
0 -2 0 963.71 25.12
0 -2 1 0.23 0.19
0 -2 -1 -0.03 0.11
0 2 1 0.17 0.12
0 2 1 -0.05 0.16
0 -2 2 2588.05 64.21
0 2 2 2680.15 64.49
0 2 2 2575.58 64.30
0 2 3 17.97 1.60
0 -2 3 24.31 1.65
0 -2 4 1355.73 33.74
0 2 4 1227.44 34.28
0 2 5 25.34 2.42
0 -2 5 29.04 2.31
0 2 6 505.85 16.67
0 -2 6 509.07 16.20
0 2 7 1.33 0.60
0 -2 7 2.14 0.85
0 -2 8 200.08 10.09
0 2 8 249.20 10.85
0 -2 9 8.50 2.03
0 2 9 9.45 2.05
0 2 10 75.94 6.21
0 -2 10 72.20 6.14
0 -2 -10 67.55 3.10
0 2 10 64.58 3.00
0 -2 10 61.34 3.49
0 2 10 69.57 3.49
0 2 11 1.65 0.94
0 -2 11 3.13 1.14
0 -2 -11 3.27 0.63
0 2 11 4.15 0.69
0 2 11 3.48 0.72
0 -2 11 3.97 0.88
0 2 12 178.04 6.06
0 2 12 178.48 6.71
0 -2 12 173.30 6.96
0 -2 -12 178.00 6.15
0 -2 13 26.70 2.20
0 2 13 23.66 1.96
0 2 14 89.98 4.01
0 -2 14 87.27 4.13
0 2 15 5.25 0.77
0 -2 15 5.97 0.84
0 2 15 6.39 0.82
0 -2 15 5.51 0.79
0 2 16 6.50 0.65
0 -2 16 6.83 0.72
0 2 16 7.10 0.72
0 2 16 6.72 0.74
0 -2 16 6.71 0.74
0 3 0 0.04 0.22
0 -3 0 0.11 0.22
0 3 1 55.96 2.79
0 3 -1 50.88 2.55
0 -3 -1 53.92 2.50
0 3 1 56.09 2.69
0 -3 1 50.51 2.65
0 3 2 9666.20 235.07
0 -3 2 9496.69 234.81
0 3 2 9654.80 234.78
0 -3 2 9706.57 235.03
0 -3 -2 9999.00 234.46
0 3 3 13.25 1.49
0 -3 3 12.43 1.31
0 -3 3 10.96 1.34
0 -3 4 540.61 15.14
0 3 4 474.63 15.49
0 -3 5 3.68 0.87
0 3 5 1.37 0.59
0 -3 6 1339.09 34.66
0 3 6 1158.96 34.96
0 3 7 0.38 0.37
0 -3 7 0.90 0.44
0 3 8 172.49 9.10
0 -3 8 158.34 8.58
0 3 9 10.48 2.19
0 -3 9 6.70 1.81
0 3 9 7.40 0.99
0 -3 -10 321.47 9.56
0 3 10 346.19 15.25
0 -3 10 322.90 14.98
0 3 10 331.14 10.16
0 -3 11 43.01 5.70
0 3 11 56.62 2.76
0 -3 -11 58.46 2.86
0 -3 11 49.68 3.19
0 3 11 55.15 3.13
0 3 11 51.42 5.53
0 -3 11 52.33 5.58
0 -3 -12 79.06 3.49
0 3 12 81.74 3.94
0 -3 12 71.90 4.00
0 -3 -13 54.62 2.73
0 -3 13 57.56 3.37
0 3 13 58.56 3.17
0 -3 14 49.52 2.87
0 3 14 49.64 2.74
0 3 15 2.58 0.54
0 -3 15 2.53 0.52
0 3 15 2.06 0.46
0 -3 15 1.54 0.40
0 -3 16 8.00 0.75
0 3 16 8.30 0.79
0 -3 16 9.45 0.83
0 3 16 8.79 0.74
0 -3 16 8.96 0.77
0 -4 0 1421.91 37.27
0 4 0 1474.12 37.23
0 4 1 10.68 1.28
0 4 -1 11.78 1.26
0 -4 1 11.39 1.30
0 -4 -1 11.28 1.22
0 4 1 10.88 1.24
0 4 -2 88.76 4.06
0 4 2 88.70 4.34
0 -4 2 89.50 4.26
0 -4 2 84.62 4.23
0 4 2 85.16 4.12
0 -4 -2 83.87 3.88
0 4 3 15.45 1.74
0 -4 3 14.27 1.59
0 -4 3 11.88 1.53
0 4 3 17.75 1.80
0 4 4 5294.24 133.40
0 -4 4 5438.77 132.55
0 -4 4 5403.97 133.28
0 -4 5 1.54 0.60
0 4 5 4.62 1.13
0 -4 5 3.52 1.05
0 -4 6 929.69 25.61
0 -4 6 906.60 26.84
0 -4 7 5.70 1.36
0 4 7 4.36 1.33
0 -4 7 3.30 1.21
0 -4 8 212.55 11.31
0 -4 8 213.26 10.37
0 4 8 199.20 10.55
0 4 9 9.71 1.13
0 -4 9 8.07 1.98
0 4 9 12.15 2.56
0 -4 -9 10.01 1.04
0 -4 9 7.18 2.12
0 -4 9 7.57 1.06
0 4 9 9.15 1.01
0 4 9 9.07 1.04
0 -4 10 33.30 4.79
0 -4 10 35.18 4.54
0 4 10 39.14 4.72
0 -4 10 30.53 2.36
0 4 10 37.20 2.42
0 4 10 37.31 2.20
0 -4 -10 37.13 2.20
0 4 11 7.26 0.88
0 4 11 5.77 0.97
0 -4 -11 6.54 0.89
0 -4 -12 553.47 14.99
0 4 12 570.59 15.69
0 -4 -13 26.04 1.73
0 -4 13 26.38 2.12
0 4 13 28.31 2.05
0 4 14 131.18 4.79
0 -4 14 120.66 4.77
0 4 14 132.77 4.93
0 -4 14 118.75 4.87
0 -4 15 0.31 0.24
0 4 15 0.41 0.23
0 4 15 0.14 0.18
0 -4 15 0.08 0.16
0 4 16 6.53 0.63
0 -4 16 6.26 0.62
0 -5 0 0.46 0.28
0 5 0 0.44 0.36
0 5 1 14.83 1.64
0 -5 -1 17.53 1.70
0 -5 1 17.83 1.84
0 5 -1 18.65 1.82
0 5 1 15.56 1.77
0 5 2 34.11 2.60
0 -5 -2 31.84 2.38
0 -5 2 31.60 2.60
0 5 -2 31.79 2.48
0 5 2 32.44 2.71
0 -5 2 32.26 2.61
0 5 3 211.63 8.28
0 -5 3 199.85 8.21
0 -5 3 208.01 8.17
0 5 3 197.92 8.39
0 5 -3 203.69 7.91
0 -5 4 225.58 9.32
0 5 4 227.00 9.59
0 -5 4 232.01 9.01
0 5 -4 224.59 8.85
0 -5 5 30.29 3.12
0 5 5 31.85 3.30
0 -5 5 31.65 2.87
0 -5 6 28.22 3.28
0 -5 6 28.50 2.91
0 5 6 21.35 2.87
0 -5 7 31.54 3.77
0 -5 7 32.88 3.38
0 5 7 23.94 3.30
0 5 8 4.37 0.73
0 -5 8 4.31 1.59
0 -5 -8 4.79 0.70
0 5 8 2.07 1.02
0 -5 8 5.52 1.60
0 -5 9 31.36 2.27
0 5 9 37.79 2.26
0 5 9 37.81 2.40
0 5 9 36.11 2.30
0 -5 -9 37.88 2.23
0 -5 9 35.89 4.74
0 5 9 35.37 4.51
0 -5 9 38.76 4.51
0 -5 10 4.28 1.69
0 5 10 6.00 1.96
0 5 10 4.26 0.73
0 5 10 4.45 0.83
0 -5 10 5.05 0.89
0 -5 -10 4.38 0.71
0 -5 10 1.92 1.20
0 -5 -11 93.09 3.89
0 5 11 93.21 3.84
0 5 11 93.11 4.19
0 -5 -12 3.51 0.62
0 5 12 4.08 0.81
0 -5 12 2.81 0.68
0 -5 13 1.71 0.42
0 5 13 1.54 0.38
0 -5 -13 2.37 0.52
0 5 13 1.58 0.44
0 -5 13 1.68 0.54
0 5 14 3.00 0.51
0 -5 -14 3.44 0.54
0 5 14 3.54 0.61
0 -5 14 3.58 0.61
0 5 15 1.41 0.34
0 -5 15 1.36 0.34
0 6 0 2132.39 55.74
0 -6 0 2188.50 55.91
0 6 -1 3.77 0.82
0 6 1 8.30 1.32
0 -6 1 4.15 1.03
0 -6 -1 7.04 1.19
0 6 2 597.45 19.49
0 6 -2 609.87 18.80
0 -6 2 642.84 19.40
0 6 2 644.30 19.24
0 -6 -2 633.46 18.77
0 -6 2 621.09 19.27
0 6 3 6.15 1.37
0 -6 3 6.67 1.36
0 6 3 6.44 1.32
0 6 -3 5.74 1.20
0 -6 3 6.26 1.28
0 6 -4 130.83 6.51
0 -6 4 130.16 6.66
0 6 4 126.77 7.16
0 -6 4 127.78 6.88
0 6 5 14.35 2.35
0 -6 5 13.25 1.98
0 6 -5 12.07 1.94
0 -6 5 10.65 1.91
0 -6 6 2.39 0.98
0 6 6 1.22 0.83
0 -6 6 4.03 1.43
0 6 -6 1.83 0.74
0 6 7 0.23 0.79
0 -6 7 0.39 0.42
0 6 -7 0.53 0.67
0 -6 7 0.61 0.48
0 -6 -7 1.37 0.40
0 6 7 1.60 0.41
0 6 8 514.25 14.45
0 -6 -8 497.53 14.15
0 6 8 475.14 20.18
0 -6 8 539.10 19.64
0 -6 8 514.43 20.76
0 6 8 485.32 14.25
0 6 9 91.07 4.14
0 6 9 99.94 4.28
0 -6 -9 96.66 4.08
0 6 9 99.41 4.14
0 -6 9 83.16 7.65
0 6 9 82.33 7.47
0 -6 9 80.83 6.95
0 -6 -10 310.08 9.47
0 6 10 297.34 9.40
0 6 10 293.27 9.66
0 6 10 315.06 9.71
0 -6 -11 62.57 3.08
0 6 11 58.54 3.18
0 6 11 60.11 2.99
0 6 12 0.28 0.17
0 6 12 0.68 0.34
0 -6 -12 0.89 0.29
0 6 13 5.54 0.80
0 -6 -13 5.45 0.73
0 6 14 0.06 0.14
0 -6 14 0.18 0.18
0 -6 -14 0.07 0.16
0 -6 14 0.35 0.27
0 6 15 0.83 0.21
0 -7 0 -0.16 0.51
0 7 0 0.67 0.49
0 7 -1 41.23 3.36
0 7 1 40.12 3.36
0 -7 1 41.90 3.51
0 -7 -1 43.06 3.42
0 -7 1 41.56 3.56
0 -7 -2 1480.43 39.30
0 7 -2 1374.71 39.01
0 7 2 1496.82 39.75
0 -7 2 1433.46 39.76
0 -7 2 1417.55 39.83
0 7 2 1361.74 40.18
0 -7 3 30.70 3.20
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12 -4 -3 0.41 0.31
12 4 -3 0.09 0.18
12 4 -3 0.94 0.41
12 -4 -3 0.35 0.32
12 4 -2 212.79 6.84
12 -4 -2 228.22 7.03
12 4 -2 224.53 7.11
12 -4 -1 1.45 0.45
12 4 -1 2.61 0.53
12 4 -1 3.19 0.64
12 -4 -1 2.62 0.60
12 4 0 177.98 5.92
12 -4 0 188.14 5.91
12 4 0 177.54 5.69
12 4 1 0.57 0.28
12 -4 1 0.59 0.24
12 4 1 0.99 0.38
12 -4 2 0.08 0.17
12 4 2 0.10 0.13
12 -5 -11 0.81 0.23
12 -5 -10 18.32 1.18
12 5 -10 19.41 1.31
12 5 -9 0.43 0.27
12 -5 -9 0.67 0.30
-12 5 9 0.71 0.23
12 5 -8 2.88 0.57
12 -5 -8 3.44 0.54
-12 5 8 3.69 0.54
12 5 -7 0.61 0.25
12 -5 -7 0.95 0.33
12 5 -7 0.38 0.25
12 -5 -7 1.01 0.32
12 5 -7 0.21 0.19
12 -5 -6 9.22 0.93
12 -5 -6 11.41 1.04
12 5 -6 11.56 1.02
12 -5 -6 11.02 1.01
12 5 -6 11.37 1.08
12 5 -6 10.09 0.98
12 -5 -5 5.44 0.74
12 -5 -5 4.43 0.61
12 -5 -5 4.16 0.63
12 5 -5 5.54 0.75
12 5 -4 6.92 0.83
12 -5 -4 5.24 0.70
12 -5 -4 6.55 0.80
12 -5 -3 1.35 0.37
12 -5 -3 2.73 0.57
12 5 -3 2.62 0.53
12 -5 -2 4.80 0.66
12 5 -2 6.27 0.81
12 -5 -2 5.78 0.76
12 5 -1 0.17 0.19
12 -5 -1 0.46 0.26
12 -5 0 13.13 1.11
12 5 0 13.93 1.17
12 -5 1 5.56 0.67
12 5 1 5.27 0.68
12 -5 2 9.63 0.82
12 -6 -10 0.91 0.24
12 -6 -9 0.03 0.13
-12 6 9 0.04 0.12
12 -6 -8 29.08 1.56
-12 6 8 28.17 1.51
12 -6 -7 4.88 0.62
12 6 -7 3.57 0.50
12 -6 -6 70.98 2.88
12 -6 -6 74.09 2.91
12 6 -6 74.77 2.95
12 -6 -5 5.56 0.65
12 -6 -5 5.83 0.72
12 6 -5 4.94 0.67
12 -6 -4 41.46 2.09
12 6 -4 42.57 2.18
12 -6 -3 10.40 0.96
12 6 -3 9.09 0.93
12 6 -2 5.32 0.70
12 -6 -2 6.29 0.75
12 6 -1 0.34 0.24
12 -6 -1 0.56 0.27
12 6 0 2.10 0.42
12 -6 0 2.48 0.44
12 6 1 0.61 0.22
12 -6 1 0.25 0.15
12 -7 -9 4.05 0.45
12 -7 -8 45.82 1.90
-12 7 8 44.17 1.87
12 -7 -7 0.17 0.12
12 7 -7 -0.09 0.14
12 -7 -6 34.23 1.64
12 7 -6 36.71 1.74
12 -7 -5 4.06 0.49
12 7 -5 5.08 0.64
12 -7 -5 4.90 0.59
12 7 -4 51.27 2.29
12 -7 -4 47.67 2.13
12 7 -3 10.47 0.94
12 -7 -3 11.00 0.91
12 7 -2 33.85 1.78
12 -7 -2 33.26 1.70
12 -7 -1 1.92 0.36
12 7 -1 2.10 0.41
12 7 0 29.62 1.51
12 -7 0 29.04 1.48
12 8 -5 5.55 0.58
12 8 -4 34.43 1.65
12 8 -3 0.32 0.18
12 8 -2 0.64 0.21
13 0 -11 28.05 1.47
13 0 -11 27.66 1.45
13 0 -10 -0.26 0.21
13 0 -10 -0.05 0.18
13 0 -9 47.54 2.27
13 0 -9 42.44 2.16
13 0 -8 0.47 0.32
13 0 -8 0.11 0.20
13 0 -7 1.24 0.39
13 0 -7 0.47 0.33
13 0 -6 0.92 0.36
13 0 -6 0.20 0.30
13 0 -5 104.26 4.10
13 0 -4 0.28 0.28
13 0 -3 85.71 3.53
13 0 -2 0.05 0.22
13 0 -1 16.08 1.24
13 0 0 0.30 0.21
13 0 1 31.31 1.64
13 0 2 0.89 0.31
13 1 -11 3.77 0.48
13 -1 -11 3.62 0.48
13 -1 -11 3.37 0.46
13 1 -11 4.06 0.52
13 1 -10 19.03 1.27
13 -1 -10 17.41 1.18
13 1 -10 19.02 1.24
13 1 -9 5.83 0.73
13 -1 -9 5.90 0.72
13 1 -9 5.80 0.71
13 1 -8 15.26 1.22
13 -1 -8 12.55 1.10
13 1 -8 13.77 1.17
13 1 -7 125.74 4.49
13 -1 -7 127.03 4.59
13 1 -7 123.94 4.58
13 1 -6 81.36 3.30
13 -1 -6 82.90 3.49
13 1 -6 88.20 3.58
13 -1 -5 103.66 4.10
13 1 -5 108.66 4.18
13 -1 -4 1.07 0.38
13 1 -4 0.96 0.36
13 -1 -3 7.75 0.88
13 -1 -3 6.10 0.78
13 1 -3 5.19 0.74
13 -1 -2 105.87 3.92
13 -1 -2 102.90 3.98
13 1 -2 106.65 4.02
13 -1 -1 10.53 0.95
13 -1 -1 13.04 1.10
13 1 -1 12.64 1.09
13 -1 0 3.39 0.56
13 1 0 3.15 0.55
13 1 1 114.91 3.89
13 2 -11 5.04 0.55
13 2 -11 4.83 0.53
13 -2 -11 4.74 0.51
13 2 -10 30.95 1.64
13 2 -10 30.03 1.61
13 -2 -10 31.58 1.60
13 2 -9 44.29 2.18
13 -2 -9 47.56 2.17
13 2 -9 44.05 2.15
13 2 -8 120.87 4.32
13 -2 -8 126.03 4.36
13 2 -8 119.45 4.34
13 2 -7 12.04 1.05
13 -2 -7 13.39 1.14
13 2 -7 13.65 1.17
13 2 -6 3.65 0.53
13 -2 -6 4.35 0.66
13 2 -6 3.58 0.62
13 -2 -5 3.25 0.59
13 2 -5 4.04 0.65
13 -2 -5 2.82 0.55
13 2 -5 3.89 0.65
13 -2 -4 167.50 5.82
13 2 -4 172.38 5.85
13 -2 -3 0.11 0.18
13 2 -3 0.13 0.22
13 -2 -3 0.69 0.34
13 -2 -2 5.13 0.71
13 2 -2 4.53 0.65
13 -2 -2 5.08 0.69
13 -2 -1 13.91 1.13
13 2 -1 14.15 1.14
13 -2 -1 14.42 1.12
13 -2 0 117.97 4.05
13 2 0 120.04 4.06
13 -2 0 109.72 3.82
13 3 -10 0.63 0.28
13 -3 -10 1.11 0.26
13 3 -10 0.95 0.30
13 -3 -9 52.19 2.18
13 3 -9 53.25 2.30
13 -3 -9 46.80 2.10
13 3 -9 49.46 2.22
13 3 -8 3.25 0.53
13 -3 -8 2.65 0.46
13 -3 -8 3.09 0.51
13 3 -8 2.37 0.47
13 -3 -7 6.53 0.75
13 3 -7 6.50 0.77
13 -3 -7 6.23 0.68
13 3 -7 6.23 0.72
13 3 -6 11.12 0.89
13 -3 -6 11.65 0.93
13 -3 -6 12.19 1.07
13 3 -6 12.43 1.10
13 -3 -5 1.06 0.31
13 3 -5 1.17 0.34
13 -3 -5 1.97 0.43
13 3 -5 1.54 0.35
13 -3 -4 1.69 0.40
13 3 -4 1.69 0.42
13 -3 -4 2.61 0.55
13 3 -4 2.00 0.47
13 -3 -3 141.93 5.04
13 3 -3 149.88 5.10
13 3 -3 160.33 5.18
13 -3 -3 157.93 5.12
13 -3 -2 16.99 1.24
13 -3 -2 14.64 1.16
13 3 -2 14.94 1.16
13 -3 -1 132.06 4.33
13 -3 -1 119.85 4.27
13 3 -1 128.50 4.32
13 -3 0 0.49 0.26
13 -4 -9 88.12 3.04
13 4 -9 87.99 3.16
13 -4 -8 5.68 0.61
13 4 -8 5.43 0.64
13 -4 -8 3.70 0.48
13 4 -8 4.82 0.57
13 -4 -7 61.11 2.48
13 4 -7 59.42 2.49
13 -4 -7 66.64 2.51
13 4 -6 5.22 0.57
13 -4 -6 3.88 0.50
13 -4 -6 4.29 0.57
13 4 -6 3.90 0.51
13 -4 -5 15.87 1.16
13 4 -5 18.00 1.23
13 4 -5 19.61 1.24
13 -4 -5 19.97 1.30
13 -4 -4 42.35 2.09
13 4 -4 45.80 2.14
13 4 -4 51.53 2.26
13 -4 -4 51.06 2.25
13 -4 -3 3.15 0.53
13 -4 -3 1.46 0.33
13 4 -3 2.73 0.44
13 4 -3 3.38 0.55
13 -4 -2 1.91 0.42
13 -4 -2 1.11 0.29
13 4 -2 1.07 0.29
13 4 -2 1.00 0.31
13 -4 -1 60.07 2.45
13 -4 0 22.07 1.24
13 -5 -8 16.41 0.98
13 -5 -7 18.01 1.05
13 5 -6 70.63 2.55
13 5 -5 15.96 1.07
13 -5 -5 17.70 1.13
13 5 -4 0.64 0.28
13 -5 -4 0.62 0.28
13 5 -3 35.29 1.76
13 -5 -3 34.17 1.71
13 5 -2 64.70 2.56
13 -5 -2 60.62 2.45
13 -5 -1 11.33 0.85
13 6 -4 79.14 2.83
13 -6 -4 81.06 2.80
13 6 -3 24.24 1.31
13 -6 -3 26.05 1.30
13 6 -2 8.06 0.69
13 -6 -2 7.45 0.64
14 0 -8 31.95 1.53
14 0 -8 32.01 1.54
14 0 -7 0.15 0.17
14 0 -6 19.90 1.24
14 0 -5 0.06 0.13
14 0 -4 1.61 0.36
14 0 -3 -0.17 0.22
14 0 -2 -0.05 0.14
14 -1 -8 16.85 1.02
14 1 -8 16.48 1.02
14 -1 -7 1.36 0.29
14 1 -7 1.57 0.31
14 -1 -6 50.69 2.17
14 1 -6 53.44 2.21
14 -1 -5 1.42 0.32
14 1 -5 1.24 0.31
14 -1 -4 22.96 1.32
14 1 -4 23.24 1.34
14 -1 -3 -0.12 0.17
14 1 -3 -0.04 0.13
14 -1 -2 0.83 0.21
14 1 -2 0.83 0.24
14 -2 -7 0.19 0.12
14 2 -7 0.19 0.16
14 -2 -6 7.13 0.66
14 2 -6 7.72 0.70
14 -2 -5 0.88 0.25
14 2 -5 0.96 0.27
14 -2 -4 14.77 0.99
14 2 -4 14.21 0.97
14 -2 -3 3.87 0.47
14 2 -3 4.20 0.49
0 0 0 0.00 0.00
TITL cn05mnino3_auto in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 11.575159 12.325251 14.225702 90.0000 106.8552 90.0000
ZERR 5.00 0.000136 0.000129 0.000187 0.0000 0.0013 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O K Ni
UNIT 30.00 50.00 40.00 35.00 10.00 5.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 63643
_olex2_submission_special_instructions 'No special instructions were received'