data_global
loop_
_journal_name_full 'European Journal of Chemistry'
_journal_coden_ASTM EJCUA9
_journal_volume 9
_journal_issue 2
_journal_year 2018
_journal_page_first 147
_journal_page_last 150
_publ_section_related_literature
;
For Chemical contex, synthesis and crystallization, see: Das et al.,
2006; Yerdelen et al., 2015; Gul et al., 2009; Gul et al.,
2007; Bilginer et al., 2013; Bilginer et al., 2014; Yamali
et al., 2016; Singh et al., 2014; Yerdelen, 2009, Dimmock
et al., 1998 For related structures, see: Sarojini et al.
(2007); Sathya et al. (2014). For standard bond-length data,
see: Allen et al. (1987). For semi-empirical quantum chemical
calculations, see: Stewart (1993).
;
_audit_creation_date 'Mar 05 09:35:30 2015'
_audit_creation_method 'PLATON option'
_audit_update_record
;
2015-03-05 # Formatted by publCIF
;
_publ_contact_author_name 'Dr. Abdullah Aydin'
_publ_contact_author_address
;
Department of Mathematics and Science Education
Faculty of Education
Kastamonu University
37200 Kastamonu
Turkey
;
_publ_contact_author_email 'aaydin@kastamonu.edu.tr'
_publ_contact_author_fax '+90-366-2123353'
_publ_contact_author_phone '+90-366-2803310'
_publ_section_title
;
Crystal structure of
(2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
;
loop_
_publ_author_name
_publ_author_address
'Fatma Yesilyurt'
;
Department of Pharmaceutical Chemistry,
Faculty of Pharmacy,
Atat\"urk University,
25240 Erzurum,
Turkey
;
'Abdullah Aydin'
;
Department of Mathematics and Science Education,
Faculty of Education,
Kastamonu University,
37200 Kastamonu,
Turkey
;
'Halise Inci Gul'
;
Department of Pharmaceutical Chemistry,
Faculty of Pharmacy,
Atat\"urk University,
25240 Erzurum,
Turkey
;
'Mehmet Akkurt'
;
Department of Physics,
Faculty of Sciences,
Erciyes University,
38039 Kayseri,
Turkey
;
'Nefise Dilek Ozcelik'
;
Department of Physics,
Arts and Sciences Faculty,
Aksaray University,
68100 Aksaray,
Turkey
;
data_(I)
_chemical_name_systematic
;
(2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C16 H14 O3'
_chemical_formula_structural ?
_chemical_formula_sum
'C16 H14 O3'
_chemical_formula_iupac ?
_chemical_formula_weight 254.27
_chemical_compound_source ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
' 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'
O O 0.0106 0.0060
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a 13.4563(16)
_cell_length_b 11.4986(14)
_cell_length_c 16.720(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2587.1(5)
_cell_formula_units_Z 8
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 9352
_cell_measurement_theta_min 2.33
_cell_measurement_theta_max 27.95
_exptl_crystal_description prism
_exptl_crystal_colour 'translucent light yellow'
_exptl_crystal_size_max 0.668
_exptl_crystal_size_mid 0.380
_exptl_crystal_size_min 0.158
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.306
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 1072
_exptl_absorpt_coefficient_mu 0.090
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS (Bruker, 2012)'
_exptl_absorpt_correction_T_min 0.93
_exptl_absorpt_correction_T_max 0.99
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
;
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 61402
_diffrn_reflns_av_R_equivalents 0.0334
_diffrn_reflns_av_unetI/netI 0.0120
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_theta_min 2.44
_diffrn_reflns_theta_max 28.38
_diffrn_reflns_theta_full 25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process
;
;
_reflns_number_total 3240
_reflns_number_gt 2503
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'APEX2 (Bruker, 2007)'
_computing_cell_refinement 'SAINT (Bruker, 2007)'
_computing_data_reduction 'SAINT (Bruker, 2007)'
_computing_structure_solution 'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material 'PLATON (Spek, 2009)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
Refinement on F^2^ for ALL reflections except those
flagged by the user for potential systematic errors.
Weighted R-factors wR and all goodnesses of fit S
are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The
observed criterion of F^2^ > 2sigma(F^2^) is used only
for calculating -R-factor-obs etc. and is not
relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice
as large as those based on F, and R-factors based on
ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.7794P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method 'none'
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack .
_refine_ls_number_reflns 3240
_refine_ls_number_parameters 174
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_R_factor_all 0.0590
_refine_ls_R_factor_gt 0.0438
_refine_ls_wR_factor_ref 0.1228
_refine_ls_wR_factor_gt 0.1104
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_restrained_S_all 1.041
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.234
_refine_diff_density_min -0.158
_refine_diff_density_rms 0.034
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O Uani 0.56044(8) 0.43745(10) 0.86953(7) 1.000 0.0606(4) d . . .
O2 O Uani 0.70623(7) -0.13924(10) 0.58111(7) 1.000 0.0577(4) d . . .
O3 O Uani 1.17050(7) -0.17719(10) 0.51465(7) 1.000 0.0577(4) d . . .
C1 C Uani 0.63246(14) 0.50062(15) 0.91428(13) 1.000 0.0709(6) d . . .
C2 C Uani 0.59188(10) 0.34586(12) 0.82428(8) 1.000 0.0430(4) d . . .
C3 C Uani 0.51834(10) 0.28209(13) 0.78629(9) 1.000 0.0499(4) d . . .
C4 C Uani 0.54337(10) 0.18849(12) 0.73899(9) 1.000 0.0457(4) d . . .
C5 C Uani 0.64222(10) 0.15542(11) 0.72790(8) 1.000 0.0404(4) d . . .
C6 C Uani 0.71418(10) 0.22069(13) 0.76745(9) 1.000 0.0507(5) d . . .
C7 C Uani 0.69045(10) 0.31462(13) 0.81497(9) 1.000 0.0502(5) d . . .
C8 C Uani 0.66677(10) 0.05684(12) 0.67640(8) 1.000 0.0433(4) d . . .
C9 C Uani 0.75684(11) 0.02032(14) 0.65808(9) 1.000 0.0511(4) d . . .
C10 C Uani 0.77635(10) -0.08013(12) 0.60571(8) 1.000 0.0431(4) d . . .
C11 C Uani 0.88015(9) -0.10679(11) 0.58359(8) 1.000 0.0387(3) d . . .
C12 C Uani 0.90093(10) -0.19947(12) 0.53215(9) 1.000 0.0450(4) d . . .
C13 C Uani 0.99669(10) -0.22530(12) 0.50884(9) 1.000 0.0439(4) d . . .
C14 C Uani 1.07523(9) -0.15835(11) 0.53666(8) 1.000 0.0410(4) d . . .
C15 C Uani 1.05667(10) -0.06654(12) 0.58833(9) 1.000 0.0469(4) d . . .
C16 C Uani 0.96075(10) -0.04144(12) 0.61111(8) 1.000 0.0441(4) d . . .
H1A H Uiso 0.66840 0.44810 0.94830 1.000 0.1060 c RU . .
H1B H Uiso 0.59970 0.55820 0.94640 1.000 0.1060 c RU . .
H1C H Uiso 0.67790 0.53810 0.87830 1.000 0.1060 c RU . .
H3 H Uiso 1.17310 -0.23380 0.48490 1.000 0.0870 c RU . .
H3A H Uiso 0.45200 0.30250 0.79270 1.000 0.0600 c RU . .
H4 H Uiso 0.49330 0.14640 0.71390 1.000 0.0550 c RU . .
H6 H Uiso 0.78060 0.20020 0.76160 1.000 0.0610 c RU . .
H7 H Uiso 0.74030 0.35660 0.84050 1.000 0.0600 c RU . .
H8 H Uiso 0.61380 0.01590 0.65440 1.000 0.0520 c RU . .
H9 H Uiso 0.81090 0.06010 0.67940 1.000 0.0610 c RU . .
H12 H Uiso 0.84880 -0.24490 0.51320 1.000 0.0540 c RU . .
H13 H Uiso 1.00860 -0.28740 0.47460 1.000 0.0530 c RU . .
H15 H Uiso 1.10910 -0.02190 0.60760 1.000 0.0560 c RU . .
H16 H Uiso 0.94930 0.02050 0.64570 1.000 0.0530 c RU . .
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
O1 0.0507(6) 0.0536(6) 0.0774(8) -0.0193(5) -0.0033(5) 0.0119(5)
O2 0.0376(5) 0.0594(6) 0.0761(8) -0.0218(6) -0.0018(5) -0.0035(5)
O3 0.0343(5) 0.0641(7) 0.0746(8) -0.0212(6) 0.0006(5) 0.0052(5)
C1 0.0701(11) 0.0540(9) 0.0885(13) -0.0249(9) -0.0156(10) 0.0107(8)
C2 0.0418(7) 0.0413(7) 0.0460(7) -0.0001(6) 0.0023(6) 0.0053(5)
C3 0.0309(6) 0.0549(8) 0.0639(9) -0.0060(7) 0.0036(6) 0.0046(6)
C4 0.0328(6) 0.0493(7) 0.0551(8) -0.0042(6) 0.0015(6) -0.0036(6)
C5 0.0356(7) 0.0427(7) 0.0430(7) 0.0017(5) 0.0032(5) 0.0011(5)
C6 0.0312(6) 0.0589(9) 0.0620(9) -0.0117(7) -0.0006(6) 0.0051(6)
C7 0.0377(7) 0.0544(8) 0.0585(9) -0.0106(7) -0.0049(6) 0.0003(6)
C8 0.0368(7) 0.0452(7) 0.0480(7) -0.0024(6) 0.0015(6) -0.0010(6)
C9 0.0377(7) 0.0552(8) 0.0604(8) -0.0168(7) 0.0003(7) -0.0006(6)
C10 0.0371(7) 0.0436(7) 0.0485(7) -0.0050(6) -0.0016(6) 0.0010(5)
C11 0.0348(6) 0.0386(6) 0.0426(6) -0.0030(5) -0.0018(5) 0.0020(5)
C12 0.0366(7) 0.0421(7) 0.0564(8) -0.0111(6) -0.0041(6) -0.0021(5)
C13 0.0404(7) 0.0400(7) 0.0512(8) -0.0100(6) -0.0026(6) 0.0042(5)
C14 0.0336(6) 0.0437(7) 0.0458(7) -0.0011(6) -0.0031(5) 0.0048(5)
C15 0.0356(7) 0.0476(7) 0.0575(8) -0.0118(6) -0.0068(6) -0.0018(6)
C16 0.0396(7) 0.0426(7) 0.0500(7) -0.0121(6) -0.0029(6) 0.0025(6)
#===============================================================================
# 10. MOLECULAR GEOMETRY
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.424(2) . . no
O1 C2 1.3640(18) . . no
O2 C10 1.2335(17) . . no
O3 C14 1.3512(16) . . no
O3 H3 0.8200 . . no
C2 C3 1.386(2) . . no
C2 C7 1.3830(19) . . no
C3 C4 1.377(2) . . no
C4 C5 1.3958(19) . . no
C5 C6 1.392(2) . . no
C5 C8 1.4613(19) . . no
C6 C7 1.378(2) . . no
C8 C9 1.319(2) . . no
C9 C10 1.473(2) . . no
C10 C11 1.4771(18) . . no
C11 C16 1.3974(18) . . no
C11 C12 1.3977(19) . . no
C12 C13 1.3786(19) . . no
C13 C14 1.3878(19) . . no
C14 C15 1.3868(19) . . no
C15 C16 1.3764(19) . . no
C1 H1A 0.9600 . . no
C1 H1B 0.9600 . . no
C1 H1C 0.9600 . . no
C3 H3A 0.9300 . . no
C4 H4 0.9300 . . no
C6 H6 0.9300 . . no
C7 H7 0.9300 . . no
C8 H8 0.9300 . . no
C9 H9 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C2 118.32(12) . . . no
C14 O3 H3 109.00 . . . no
O1 C2 C7 124.09(13) . . . no
C3 C2 C7 119.73(13) . . . no
O1 C2 C3 116.19(12) . . . no
C2 C3 C4 120.13(13) . . . no
C3 C4 C5 121.48(13) . . . no
C4 C5 C6 116.93(12) . . . no
C4 C5 C8 120.33(12) . . . no
C6 C5 C8 122.74(12) . . . no
C5 C6 C7 122.35(13) . . . no
C2 C7 C6 119.38(13) . . . no
C5 C8 C9 126.27(13) . . . no
C8 C9 C10 123.47(14) . . . no
O2 C10 C11 121.70(12) . . . no
C9 C10 C11 118.69(12) . . . no
O2 C10 C9 119.60(13) . . . no
C10 C11 C16 122.68(12) . . . no
C12 C11 C16 117.22(12) . . . no
C10 C11 C12 120.10(12) . . . no
C11 C12 C13 121.68(13) . . . no
C12 C13 C14 119.84(13) . . . no
O3 C14 C13 122.84(12) . . . no
O3 C14 C15 117.55(12) . . . no
C13 C14 C15 119.60(12) . . . no
C14 C15 C16 120.06(12) . . . no
C11 C16 C15 121.60(13) . . . no
O1 C1 H1A 109.00 . . . no
O1 C1 H1B 109.00 . . . no
O1 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
C2 C3 H3A 120.00 . . . no
C4 C3 H3A 120.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C2 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
C5 C8 H8 117.00 . . . no
C9 C8 H8 117.00 . . . no
C8 C9 H9 118.00 . . . no
C10 C9 H9 118.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C11 C16 H16 119.00 . . . no
C15 C16 H16 119.00 . . . no
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
C1 O1 C2 C3 175.62(14) . . . . no
C1 O1 C2 C7 -4.3(2) . . . . no
O1 C2 C3 C4 179.63(13) . . . . no
C7 C2 C3 C4 -0.5(2) . . . . no
O1 C2 C7 C6 -179.67(14) . . . . no
C3 C2 C7 C6 0.4(2) . . . . no
C2 C3 C4 C5 -0.1(2) . . . . no
C3 C4 C5 C6 0.6(2) . . . . no
C3 C4 C5 C8 -179.05(13) . . . . no
C4 C5 C6 C7 -0.6(2) . . . . no
C8 C5 C6 C7 179.01(14) . . . . no
C4 C5 C8 C9 176.62(15) . . . . no
C6 C5 C8 C9 -3.0(2) . . . . no
C5 C6 C7 C2 0.1(2) . . . . no
C5 C8 C9 C10 179.90(13) . . . . no
C8 C9 C10 O2 -4.9(2) . . . . no
C8 C9 C10 C11 174.65(14) . . . . no
O2 C10 C11 C12 1.4(2) . . . . no
O2 C10 C11 C16 -179.63(13) . . . . no
C9 C10 C11 C12 -178.16(13) . . . . no
C9 C10 C11 C16 0.8(2) . . . . no
C10 C11 C12 C13 178.56(13) . . . . no
C16 C11 C12 C13 -0.5(2) . . . . no
C10 C11 C16 C15 -178.64(13) . . . . no
C12 C11 C16 C15 0.4(2) . . . . no
C11 C12 C13 C14 0.0(2) . . . . no
C12 C13 C14 O3 -178.36(13) . . . . no
C12 C13 C14 C15 0.6(2) . . . . no
O3 C14 C15 C16 178.32(13) . . . . no
C13 C14 C15 C16 -0.7(2) . . . . no
C14 C15 C16 C11 0.2(2) . . . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
O3 H3 O2 0.82 1.88 2.6926(17) 169 3_546 yes
C8 H8 O2 0.93 2.50 2.8114(18) 100 . no
C8 H8 O1 0.93 2.54 3.4383(18) 161 4_646 yes
_iucr_refine_instructions_details
;
TITL A-A3 in Pbca
CELL 0.71073 13.4563 11.4986 16.7195 90.000 90.000 90.000
ZERR 8.00 0.0016 0.0014 0.0021 0.000 0.000 0.000
LATT 1
SYMM 1/2 - X, - Y, 1/2 + Z
SYMM - X, 1/2 + Y, 1/2 - Z
SYMM 1/2 + X, 1/2 - Y, - Z
SFAC C H O
UNIT 128 112 24
MERG 2
FMAP 2
PLAN 3
SIZE 0.158 0.380 0.668
ACTA
BOND $H
CONF
LIST 4
L.S. 13
TEMP 23.00
WGHT 0.052100 0.779400
FVAR 0.31332
C1 1 0.632459 0.500622 0.914282 11.00000 0.07010 0.05405 =
0.08854 -0.02488 -0.01560 0.01073
AFIX 137
H1A 2 0.668350 0.448131 0.948329 11.00000 -1.50000
H1B 2 0.599688 0.558237 0.946393 11.00000 -1.50000
H1C 2 0.677905 0.538096 0.878299 11.00000 -1.50000
AFIX 0
C2 1 0.591884 0.345862 0.824276 11.00000 0.04179 0.04133 =
0.04596 -0.00007 0.00229 0.00532
C3 1 0.518339 0.282087 0.786291 11.00000 0.03087 0.05489 =
0.06394 -0.00596 0.00362 0.00463
AFIX 43
H3A 2 0.451953 0.302525 0.792749 11.00000 -1.20000
AFIX 0
C4 1 0.543370 0.188492 0.738992 11.00000 0.03281 0.04930 =
0.05508 -0.00425 0.00147 -0.00355
AFIX 43
H4 2 0.493286 0.146387 0.713878 11.00000 -1.20000
AFIX 0
C5 1 0.642223 0.155417 0.727904 11.00000 0.03565 0.04269 =
0.04297 0.00170 0.00324 0.00108
C6 1 0.714184 0.220691 0.767445 11.00000 0.03120 0.05889 =
0.06196 -0.01173 -0.00059 0.00506
AFIX 43
H6 2 0.780642 0.200188 0.761588 11.00000 -1.20000
AFIX 0
C7 1 0.690449 0.314623 0.814965 11.00000 0.03767 0.05436 =
0.05851 -0.01064 -0.00490 0.00032
AFIX 43
H7 2 0.740257 0.356602 0.840529 11.00000 -1.20000
AFIX 0
C8 1 0.666768 0.056837 0.676399 11.00000 0.03681 0.04520 =
0.04801 -0.00236 0.00155 -0.00102
AFIX 43
H8 2 0.613772 0.015921 0.654423 11.00000 -1.20000
AFIX 0
C9 1 0.756837 0.020316 0.658085 11.00000 0.03772 0.05519 =
0.06038 -0.01684 0.00034 -0.00065
AFIX 43
H9 2 0.810899 0.060084 0.679364 11.00000 -1.20000
AFIX 0
C10 1 0.776352 -0.080130 0.605708 11.00000 0.03709 0.04357 =
0.04849 -0.00504 -0.00156 0.00100
C11 1 0.880154 -0.106786 0.583592 11.00000 0.03476 0.03860 =
0.04262 -0.00297 -0.00180 0.00197
C12 1 0.900926 -0.199470 0.532150 11.00000 0.03655 0.04208 =
0.05636 -0.01112 -0.00413 -0.00207
AFIX 43
H12 2 0.848820 -0.244870 0.513163 11.00000 -1.20000
AFIX 0
C13 1 0.996692 -0.225302 0.508840 11.00000 0.04042 0.03995 =
0.05116 -0.01001 -0.00262 0.00423
AFIX 43
H13 2 1.008633 -0.287442 0.474557 11.00000 -1.20000
AFIX 0
C14 1 1.075227 -0.158345 0.536662 11.00000 0.03364 0.04372 =
0.04584 -0.00107 -0.00306 0.00478
C15 1 1.056673 -0.066537 0.588332 11.00000 0.03563 0.04760 =
0.05755 -0.01185 -0.00684 -0.00184
AFIX 43
H15 2 1.109087 -0.021887 0.607606 11.00000 -1.20000
AFIX 0
C16 1 0.960753 -0.041441 0.611114 11.00000 0.03955 0.04263 =
0.05002 -0.01206 -0.00290 0.00245
AFIX 43
H16 2 0.949304 0.020511 0.645665 11.00000 -1.20000
AFIX 0
O1 3 0.560436 0.437450 0.869533 11.00000 0.05066 0.05358 =
0.07745 -0.01931 -0.00334 0.01191
O2 3 0.706232 -0.139240 0.581111 11.00000 0.03764 0.05942 =
0.07610 -0.02183 -0.00176 -0.00354
O3 3 1.170502 -0.177192 0.514653 11.00000 0.03426 0.06414 =
0.07462 -0.02125 0.00065 0.00525
AFIX 147
H3 2 1.173126 -0.233806 0.484906 11.00000 -1.50000
AFIX 0
HKLF 4
REM A-A3 in Pbca
REM R1 = 0.0438 for 2503 Fo > 4sig(Fo) and 0.0590 for all 3240 data
REM 174 parameters refined using 0 restraints
END
WGHT 0.0521 0.7794
REM Highest difference peak 0.234, deepest hole -0.158, 1-sigma level 0.034
Q1 1 0.6367 0.3034 0.8385 11.00000 0.05 0.23
Q2 1 1.0634 -0.0974 0.5510 11.00000 0.05 0.21
Q3 1 1.0343 -0.1816 0.5177 11.00000 0.05 0.21
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