#------------------------------------------------------------------------------
#$Date: 2019-09-19 12:39:42 +0300 (Thu, 19 Sep 2019) $
#$Revision: 218547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233963.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_7233963
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                 114.673(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.940(13)
_cell_length_b                   9.168(4)
_cell_length_c                   16.491(10)
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.5919
_cell_volume                     2877(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11213
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    7.260
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.029
_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         1.265
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1172P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                2295
_reflns_number_total             3261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_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               7233963
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 0.18207(3) 0.07592(7) 0.03678(4) 0.0478(2) Uani 1 1 d . . .
Br2 Br 0.27644(3) 0.19249(7) 0.15505(4) 0.0627(3) Uani 1 1 d . . .
Br1 Br 0.13560(4) -0.11887(8) 0.09233(5) 0.0684(3) Uani 1 1 d . . .
N1 N -0.1108(2) -0.7559(5) -0.4810(3) 0.0475(10) Uani 1 1 d . . .
O2 O 0.2121(2) -0.0102(5) -0.0510(3) 0.0549(10) Uani 1 1 d . . .
C3 C -0.1303(3) -0.6164(7) -0.4950(4) 0.0589(16) Uani 1 1 d . . .
H3A H -0.1764 -0.5942 -0.5335 0.071 Uiso 1 1 calc R . .
C8 C 0.1531(4) -0.3466(8) -0.2496(6) 0.080(2) Uani 1 1 d . . .
H8A H 0.1990 -0.3734 -0.2130 0.096 Uiso 1 1 calc R . .
N2 N 0.1341(2) -0.2087(5) -0.2540(3) 0.0454(10) Uani 1 1 d . . .
C12 C 0.1611(3) -0.0538(7) -0.1222(4) 0.0513(14) Uani 1 1 d . . .
C9 C 0.0204(3) -0.2712(7) -0.3578(4) 0.0539(14) Uani 1 1 d . . .
H9A H -0.0243 -0.2406 -0.3969 0.065 Uiso 1 1 calc R . .
C10 C 0.0697(3) -0.1688(7) -0.3082(4) 0.0595(16) Uani 1 1 d . . .
H10A H 0.0574 -0.0707 -0.3130 0.071 Uiso 1 1 calc R . .
C6 C 0.0363(3) -0.4177(6) -0.3501(4) 0.0476(13) Uani 1 1 d . . .
O1 O 0.0991(3) -0.0550(7) -0.1370(4) 0.0790(15) Uani 1 1 d . . .
C11 C 0.1847(3) -0.1024(7) -0.1944(4) 0.0533(14) Uani 1 1 d . . .
H11A H 0.1874 -0.0184 -0.2285 0.064 Uiso 1 1 calc R . .
H11B H 0.2309 -0.1463 -0.1667 0.064 Uiso 1 1 calc R . .
C5 C -0.0162(3) -0.5314(6) -0.3980(4) 0.0442(12) Uani 1 1 d . . .
C1 C -0.0454(3) -0.7835(7) -0.4274(6) 0.071(2) Uani 1 1 d . . .
H1A H -0.0306 -0.8801 -0.4192 0.085 Uiso 1 1 calc R . .
C4 C -0.0842(3) -0.5036(7) -0.4544(5) 0.0614(16) Uani 1 1 d . . .
H4A H -0.0999 -0.4076 -0.4656 0.074 Uiso 1 1 calc R . .
C7 C 0.1052(4) -0.4525(8) -0.2991(6) 0.089(3) Uani 1 1 d . . .
H7A H 0.1201 -0.5484 -0.2977 0.107 Uiso 1 1 calc R . .
C2 C 0.0029(3) -0.6759(8) -0.3824(5) 0.072(2) Uani 1 1 d . . .
H2A H 0.0479 -0.7012 -0.3418 0.086 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 111.30(19) . 2_564
O2 Zn1 Br2 111.91(13) . .
N1 Zn1 Br2 103.16(14) 2_564 .
O2 Zn1 Br1 106.73(13) . .
N1 Zn1 Br1 113.13(13) 2_564 .
Br2 Zn1 Br1 110.72(5) . .
C1 N1 C3 117.4(5) . .
C1 N1 Zn1 120.8(4) . 2_544
C3 N1 Zn1 121.7(4) . 2_544
C12 O2 Zn1 113.7(4) . .
N1 C3 C4 122.2(6) . .
N2 C8 C7 120.7(6) . .
C10 N2 C8 120.1(5) . .
C10 N2 C11 121.0(5) . .
C8 N2 C11 118.8(5) . .
O1 C12 O2 126.8(6) . .
O1 C12 C11 120.3(5) . .
O2 C12 C11 112.9(5) . .
C6 C9 C10 121.0(5) . .
N2 C10 C9 120.8(6) . .
C9 C6 C7 115.8(5) . .
C9 C6 C5 122.7(5) . .
C7 C6 C5 121.3(5) . .
N2 C11 C12 109.7(5) . .
C4 C5 C2 116.5(5) . .
C4 C5 C6 124.3(5) . .
C2 C5 C6 119.0(5) . .
N1 C1 C2 123.3(6) . .
C5 C4 C3 120.7(6) . .
C6 C7 C8 121.0(6) . .
C5 C2 C1 119.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.967(4) .
Zn1 N1 2.074(5) 2_564
Zn1 Br2 2.3735(12) .
Zn1 Br1 2.3916(12) .
N1 C1 1.308(8) .
N1 C3 1.333(8) .
N1 Zn1 2.074(5) 2_544
O2 C12 1.278(7) .
C3 C4 1.382(9) .
C8 N2 1.318(8) .
C8 C7 1.390(10) .
N2 C10 1.321(8) .
N2 C11 1.472(7) .
C12 O1 1.217(7) .
C12 C11 1.532(8) .
C9 C6 1.377(8) .
C9 C10 1.383(9) .
C6 C7 1.370(9) .
C6 C5 1.480(8) .
C5 C4 1.362(8) .
C5 C2 1.377(9) .
C1 C2 1.385(9) .
