#------------------------------------------------------------------------------
#$Date: 2021-05-04 03:32:23 +0300 (Tue, 04 May 2021) $
#$Revision: 264812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562352
loop_
_publ_author_name
'Lv, Jinghuang'
'Chen, Si'
'Xu, Zhenchuang'
'Zhang, Siquan'
'Li, Ya'
'Zhao, Yanchuan'
_publ_section_title
;
 Synthesis and Characterization of Diastereoisomeric Polyesters Derived
 from Bisphenols Bearing Vicinal Trifluoromethyl Groups
;
_journal_issue                   8
_journal_name_full               Macromolecules
_journal_page_first              3716
_journal_page_last               3724
_journal_paper_doi               10.1021/acs.macromol.0c02762
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C18 H16 F6 O2'
_chemical_formula_sum            'C18 H16 F6 O2'
_chemical_formula_weight         378.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7360(7)
_cell_length_b                   5.8240(3)
_cell_length_c                   22.5026(13)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.11
_cell_measurement_theta_min      4.56
_cell_volume                     1669.12(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.01
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8923
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.891
_diffrn_reflns_theta_min         6.046
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1882 before and 0.0977 after correction. The Ratio of minimum to maximum transmission is 0.7079. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1620P)²+2.1434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1119
_reflns_number_total             1526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c02762_si_002.cif
_cod_data_source_block           mj20637
_cod_database_code               1562352
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
F1 F 0.6831(2) 0.3523(5) 0.57400(12) 0.0721(9) Uani 1 1 d . . . . .
F2 F 0.6924(3) 0.3523(5) 0.48025(12) 0.0746(10) Uani 1 1 d . . . . .
F3 F 0.5889(2) 0.1203(4) 0.52331(13) 0.0668(9) Uani 1 1 d . . . . .
O1 O 0.3376(2) 0.4644(5) 0.75227(11) 0.0520(8) Uani 1 1 d . . . . .
C1 C 0.5372(3) 0.5118(7) 0.52668(18) 0.0526(11) Uani 1 1 d . . . . .
H1 H 0.570413 0.667202 0.524461 0.063 Uiso 1 1 calc R . . . .
C2 C 0.6248(3) 0.3345(7) 0.52501(16) 0.0445(10) Uani 1 1 d . . . . .
C3 C 0.4812(3) 0.4937(7) 0.58685(17) 0.0523(11) Uani 1 1 d . . . . .
C4 C 0.4106(4) 0.3164(7) 0.60214(17) 0.0517(11) Uani 1 1 d . . . . .
H4 H 0.395044 0.200272 0.573823 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3634(3) 0.3082(7) 0.65759(17) 0.0467(10) Uani 1 1 d . . . . .
H5 H 0.317234 0.186339 0.667788 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3854(3) 0.4836(7) 0.69824(15) 0.0415(9) Uani 1 1 d . . . . .
C7 C 0.4527(4) 0.6600(7) 0.68365(19) 0.0539(11) Uani 1 1 d . . . . .
H7 H 0.466489 0.778372 0.711645 0.065 Uiso 1 1 calc R . . . .
C8 C 0.5006(4) 0.6656(8) 0.62819(19) 0.0591(12) Uani 1 1 d . . . . .
H8 H 0.546984 0.787851 0.618485 0.071 Uiso 1 1 calc R . . . .
C9 C 0.3553(3) 0.6407(8) 0.79531(17) 0.0573(12) Uani 1 1 d . . . . .
H9A H 0.344686 0.791261 0.776819 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.427339 0.629640 0.810280 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.305859 0.621997 0.828352 0.086 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 O1 C9 118.4(3) . . ?
C1 C1 H1 107.6 5_666 . ?
C2 C1 C1 111.9(4) . 5_666 ?
C2 C1 H1 107.6 . . ?
C2 C1 C3 108.4(3) . . ?
C3 C1 C1 113.4(5) . 5_666 ?
C3 C1 H1 107.6 . . ?
F1 C2 C1 109.6(3) . . ?
F2 C2 F1 105.1(3) . . ?
F2 C2 F3 105.9(3) . . ?
F2 C2 C1 116.1(3) . . ?
F3 C2 F1 106.8(3) . . ?
F3 C2 C1 112.7(3) . . ?
C4 C3 C1 124.2(4) . . ?
C8 C3 C1 117.3(4) . . ?
C8 C3 C4 118.5(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 H5 120.8 . . ?
O1 C6 C5 115.7(3) . . ?
O1 C6 C7 123.4(3) . . ?
C7 C6 C5 120.9(3) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.4(4) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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
F1 C2 1.333(5) . ?
F2 C2 1.329(5) . ?
F3 C2 1.329(5) . ?
O1 C6 1.364(4) . ?
O1 C9 1.429(5) . ?
C1 C1 1.536(8) 5_666 ?
C1 H1 1.0000 . ?
C1 C2 1.521(6) . ?
C1 C3 1.534(5) . ?
C3 C4 1.412(6) . ?
C3 C8 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(5) . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(6) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
