#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:17:24 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544811.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_1544811
loop_
_publ_author_name
'Zhang, Weifeng'
'Mao, Zupan'
'Chen, Zhihui'
'Huang, Jianyao'
'Wei, Congyuan'
'Gao, Dong'
'Lin, Zuzhang'
'Li, Hao'
'Wang, Liping'
'Yu, Gui'
_publ_section_title
;
 Ambipolar tetrafluorodiphenylethene-based donor--acceptor copolymers:
 synthesis, properties, backbone conformation and fluorine-induced
 conformational locks
;
_journal_issue                   5
_journal_name_full               'Polym. Chem.'
_journal_page_first              879
_journal_paper_doi               10.1039/C6PY01922F
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C14 H6 Br2 F4'
_chemical_formula_sum            'C14 H6 Br2 F4'
_chemical_formula_weight         410.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.545(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.453(4)
_cell_length_b                   4.7776(16)
_cell_length_c                   12.787(5)
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4791
_cell_measurement_theta_min      1.5931
_cell_volume                     638.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0944
_diffrn_orient_matrix_UB_12      0.0145
_diffrn_orient_matrix_UB_13      -0.0055
_diffrn_orient_matrix_UB_21      0.0083
_diffrn_orient_matrix_UB_22      0.0252
_diffrn_orient_matrix_UB_23      0.2076
_diffrn_orient_matrix_UB_31      0.0143
_diffrn_orient_matrix_UB_32      -0.0764
_diffrn_orient_matrix_UB_33      0.0087
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         3.187
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    6.382
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0308
_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/[σ²(Fo²)+(0.0299P)²+0.6678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1398
_reflns_number_total             1468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6py01922f2.cif
_cod_data_source_block           sa3515
_cod_depositor_comments
'Adding full bibliography for 1544811--1544813.cif.'
_cod_database_code               1544811
_shelxl_version_number           2013-4
_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.
;
_diffrn_number_total             1649
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br1 Br 0.92851(3) 0.06046(6) 0.65830(2) 0.02639(12) Uani 1 1 d .
F1 F 0.73966(17) 0.6955(4) 0.36443(12) 0.0365(5) Uani 1 1 d .
F2 F 0.53311(17) 0.6958(4) 0.68697(12) 0.0318(4) Uani 1 1 d .
C1 C 0.8085(2) 0.3194(6) 0.60195(19) 0.0197(5) Uani 1 1 d .
C2 C 0.8180(3) 0.4109(6) 0.4995(2) 0.0243(6) Uani 1 1 d .
H2 H 0.8815 0.3439 0.4566 0.029 Uiso 1 1 calc R
C3 C 0.7302(3) 0.6036(6) 0.46404(18) 0.0228(6) Uani 1 1 d .
C4 C 0.6306(2) 0.7172(5) 0.52247(18) 0.0178(5) Uani 1 1 d .
C5 C 0.6278(3) 0.6086(5) 0.62397(18) 0.0190(5) Uani 1 1 d .
C6 C 0.7117(3) 0.4148(6) 0.66532(19) 0.0214(6) Uani 1 1 d .
H6 H 0.7041 0.3495 0.7334 0.026 Uiso 1 1 calc R
C7 C 0.5435(3) 0.9228(5) 0.47540(19) 0.0189(5) Uani 1 1 d .
H7 H 0.5490 0.9497 0.4036 0.023 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C2 C1 Br1 120.2(2) .
C2 C1 C6 121.2(2) .
C6 C1 Br1 118.57(19) .
C3 C2 C1 117.5(2) .
F1 C3 C2 117.7(2) .
F1 C3 C4 116.7(2) .
C2 C3 C4 125.6(2) .
C3 C4 C7 120.2(2) .
C5 C4 C3 112.6(2) .
C5 C4 C7 127.2(2) .
F2 C5 C4 118.1(2) .
F2 C5 C6 116.5(2) .
C6 C5 C4 125.4(2) .
C5 C6 C1 117.7(2) .
C7 C7 C4 126.9(3) 3_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.890(3) .
F1 C3 1.353(3) .
F2 C5 1.358(3) .
C1 C2 1.387(4) .
C1 C6 1.390(4) .
C2 C3 1.368(4) .
C3 C4 1.407(4) .
C4 C5 1.399(3) .
C4 C7 1.458(4) .
C5 C6 1.372(4) .
C7 C7 1.342(5) 3_676
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_4
Br1 C1 C2 C3 -178.4(2) .
Br1 C1 C6 C5 178.2(2) .
F1 C3 C4 C5 179.6(2) .
F1 C3 C4 C7 0.1(4) .
F2 C5 C6 C1 179.2(2) .
C1 C2 C3 F1 179.4(2) .
C1 C2 C3 C4 -0.2(5) .
C2 C1 C6 C5 -1.8(4) .
C2 C3 C4 C5 -0.8(4) .
C2 C3 C4 C7 179.7(3) .
C3 C4 C5 F2 -177.9(2) .
C3 C4 C5 C6 0.6(4) .
C3 C4 C7 C7 -170.0(3) 3_676
C4 C5 C6 C1 0.7(4) .
C5 C4 C7 C7 10.7(5) 3_676
C6 C1 C2 C3 1.5(4) .
C7 C4 C5 F2 1.5(4) .
C7 C4 C5 C6 180.0(3) .
