#------------------------------------------------------------------------------
#$Date: 2019-09-19 12:40:01 +0300 (Thu, 19 Sep 2019) $
#$Revision: 218549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233965.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_7233965
loop_
_publ_author_name
'Pei-Xin Li'
'Ming-Sheng Wang'
'Li-Zhen Cai'
'Guan-E. Wang'
'Guo-Cong Guo'
_publ_section_title
;
 Rare electron-transfer photochromic and thermochromic difunctional
 compounds
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              253
_journal_page_last               256
_journal_paper_doi               10.1039/C4TC01315H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C12 H10 Br2 N2 O2 Zn'
_chemical_formula_weight         439.41
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.679(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.005(4)
_cell_length_b                   9.1974(9)
_cell_length_c                   16.531(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      2.4576
_cell_volume                     2901.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11155
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    7.198
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2482
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2056
_reflns_number_total             3320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7233965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.18215(3) 0.07561(7) 0.03674(4) 0.0476(2) Uani 1 1 d . . .
Br2 Br 0.27647(3) 0.19215(7) 0.15473(4) 0.0624(2) Uani 1 1 d . . .
Br1 Br 0.13564(4) -0.11897(7) 0.09225(4) 0.0682(2) Uani 1 1 d . . .
O2 O -0.21229(18) 0.9903(4) -0.4489(2) 0.0519(9) Uani 1 1 d . . .
N1 N 0.1109(2) 0.2438(5) -0.0191(3) 0.0461(10) Uani 1 1 d . . .
C4 C 0.1305(3) 0.3828(7) -0.0048(4) 0.0564(15) Uani 1 1 d . . .
H4A H 0.1766 0.4047 0.0332 0.068 Uiso 1 1 calc R . .
C12 C -0.1619(3) 0.9462(6) -0.3782(4) 0.0503(13) Uani 1 1 d . . .
C8 C -0.1529(3) 0.6542(7) -0.2492(5) 0.077(2) Uani 1 1 d . . .
H8A H -0.1991 0.6279 -0.2840 0.092 Uiso 1 1 calc R . .
N2 N -0.1336(2) 0.7912(5) -0.2460(3) 0.0465(10) Uani 1 1 d . . .
C9 C -0.0200(3) 0.7286(6) -0.1425(4) 0.0519(14) Uani 1 1 d . . .
H9A H 0.0248 0.7585 -0.1043 0.062 Uiso 1 1 calc R . .
O1 O -0.0994(2) 0.9439(6) -0.3630(3) 0.0781(14) Uani 1 1 d . . .
C11 C -0.1846(3) 0.8986(6) -0.3053(3) 0.0496(13) Uani 1 1 d . . .
H11A H -0.1866 0.9825 -0.2709 0.060 Uiso 1 1 calc R . .
H11B H -0.2309 0.8554 -0.3322 0.060 Uiso 1 1 calc R . .
C10 C -0.0688(3) 0.8311(7) -0.1911(4) 0.0589(15) Uani 1 1 d . . .
H10A H -0.0564 0.9289 -0.1857 0.071 Uiso 1 1 calc R . .
C6 C -0.0360(3) 0.5838(6) -0.1493(3) 0.0457(12) Uani 1 1 d . . .
C3 C 0.0839(3) 0.4965(6) -0.0451(4) 0.0589(15) Uani 1 1 d . . .
H3A H 0.0992 0.5922 -0.0331 0.071 Uiso 1 1 calc R . .
C5 C 0.0159(2) 0.4678(6) -0.1022(3) 0.0426(12) Uani 1 1 d . . .
C1 C 0.0452(3) 0.2162(7) -0.0727(5) 0.072(2) Uani 1 1 d . . .
H1A H 0.0303 0.1200 -0.0816 0.086 Uiso 1 1 calc R . .
C2 C -0.0025(3) 0.3249(7) -0.1166(5) 0.0689(19) Uani 1 1 d . . .
H2A H -0.0477 0.2999 -0.1563 0.083 Uiso 1 1 calc R . .
C7 C -0.1044(3) 0.5485(8) -0.2006(5) 0.089(3) Uani 1 1 d . . .
H7A H -0.1188 0.4524 -0.2032 0.107 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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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'
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
O2 Zn1 N1 111.21(17) 2_544 .
O2 Zn1 Br2 111.69(10) 2_544 .
N1 Zn1 Br2 103.14(12) . .
O2 Zn1 Br1 107.00(11) 2_544 .
N1 Zn1 Br1 113.06(12) . .
Br2 Zn1 Br1 110.84(3) . .
C12 O2 Zn1 113.8(3) . 2_564
C1 N1 C4 117.6(5) . .
C1 N1 Zn1 120.9(4) . .
C4 N1 Zn1 121.5(3) . .
N1 C4 C3 122.0(5) . .
O1 C12 O2 127.0(5) . .
O1 C12 C11 119.3(5) . .
O2 C12 C11 113.6(4) . .
N2 C8 C7 120.3(6) . .
C10 N2 C8 120.0(5) . .
C10 N2 C11 121.0(5) . .
C8 N2 C11 119.0(5) . .
C6 C9 C10 121.4(5) . .
N2 C11 C12 109.5(4) . .
N2 C10 C9 120.5(5) . .
C9 C6 C7 116.1(5) . .
C9 C6 C5 123.5(5) . .
C7 C6 C5 120.3(5) . .
C5 C3 C4 120.4(5) . .
C2 C5 C3 116.4(5) . .
C2 C5 C6 120.5(4) . .
C3 C5 C6 123.2(5) . .
N1 C1 C2 122.6(6) . .
C5 C2 C1 120.9(5) . .
C6 C7 C8 121.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.973(4) 2_544
Zn1 N1 2.082(4) .
Zn1 Br2 2.3772(9) .
Zn1 Br1 2.3975(9) .
O2 C12 1.272(6) .
O2 Zn1 1.973(4) 2_564
N1 C1 1.315(7) .
N1 C4 1.334(7) .
C4 C3 1.396(8) .
C12 O1 1.228(6) .
C12 C11 1.534(7) .
C8 N2 1.318(8) .
C8 C7 1.395(9) .
N2 C10 1.335(7) .
N2 C11 1.486(7) .
C9 C6 1.367(7) .
C9 C10 1.377(8) .
C6 C7 1.368(8) .
C6 C5 1.491(7) .
C3 C5 1.370(7) .
C5 C2 1.362(8) .
C1 C2 1.386(8) .
