#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:22:24 +0300 (Tue, 05 May 2020) $
#$Revision: 251633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703726.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_7703726
loop_
_publ_author_name
'Shen, Jun-Ju'
'Kang, Xiao-Li'
'Ren, Qiao-Zhen'
'Li, Guo-Ping'
'Gao, Ya-Na'
'Hao, Peng-Fei'
'Fu, Yun-Long'
_publ_section_title
;
 Effect of positional isomers on the photochromic behaviors of
 bipyridyltriazolium chloroantimonate hybrids.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4470
_journal_page_last               4475
_journal_paper_doi               10.1039/d0dt00092b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C12 H11 N5), Cl5 Sb, 2(Cl)'
_chemical_formula_sum            'C24 H22 Cl7 N10 Sb'
_chemical_formula_weight         820.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-17 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.024(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.329(3)
_cell_length_b                   5.4910(4)
_cell_length_c                   17.2779(14)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.50
_cell_volume                     3097.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22281
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         3.894
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       rod
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.632
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+8.3431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3698
_reflns_number_total             3796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00092b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703726--7703727.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703726
_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.
;
loop_
_space_group_symop_operation_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_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
Sb01 Sb 0.500000 0.44345(3) 0.250000 0.02161(9) Uani 1 2 d S T P . .
Cl1 Cl 0.49439(2) 0.44988(12) 0.39741(4) 0.03491(15) Uani 1 1 d . . . . .
Cl4 Cl 0.29489(2) 0.26255(13) 0.11735(4) 0.03812(16) Uani 1 1 d . . . . .
Cl2 Cl 0.57948(3) 0.4685(3) 0.32960(6) 0.0687(3) Uani 1 1 d . . . . .
Cl3 Cl 0.500000 0.8779(2) 0.250000 0.0774(5) Uani 1 2 d S T P . .
N1 N 0.36291(6) 0.6304(4) 0.42336(13) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.33188(7) 0.5299(4) 0.28710(15) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.44441(7) -0.1078(5) 0.4212(2) 0.0340(6) Uani 1 1 d . U . . .
H2A H 0.462231 -0.239643 0.434933 0.041 Uiso 1 1 calc R U . . .
N3 N 0.31039(7) 0.7217(4) 0.29475(14) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.39148(7) 0.2734(5) 0.38148(16) 0.0260(4) Uani 1 1 d . U . . .
C11 C 0.29523(9) 1.3559(5) 0.4874(2) 0.0352(6) Uani 1 1 d . U . . .
H11 H 0.287527 1.485190 0.511852 0.042 Uiso 1 1 calc R U . . .
C1 C 0.44374(9) 0.0250(6) 0.4852(2) 0.0412(7) Uani 1 1 d . . . . .
H1 H 0.461015 -0.014150 0.542130 0.049 Uiso 1 1 calc R U . . .
C7 C 0.33038(7) 0.7758(4) 0.37799(15) 0.0247(4) Uani 1 1 d . . . . .
N4 N 0.41751(7) 0.2196(5) 0.46704(18) 0.0414(5) Uani 1 1 d . U . . .
H4 H 0.417156 0.307181 0.507980 0.050 Uiso 1 1 calc R U . . .
C6 C 0.36270(7) 0.4770(5) 0.36409(16) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.32764(11) 1.2222(6) 0.5378(2) 0.0438(7) Uani 1 1 d . U . . .
H12 H 0.342011 1.260193 0.595949 0.053 Uiso 1 1 calc R U . . .
N5 N 0.33991(9) 1.0280(5) 0.50401(19) 0.0444(6) Uani 1 1 d . . . . .
H5 H 0.360550 0.939959 0.536204 0.053 Uiso 1 1 calc R U . . .
C4 C 0.39320(9) 0.1321(6) 0.31610(19) 0.0357(6) Uani 1 1 d . . . . .
H4A H 0.376256 0.165840 0.258545 0.043 Uiso 1 1 calc R U . . .
C8 C 0.31807(7) 0.9784(5) 0.41659(17) 0.0265(5) Uani 1 1 d . . . . .
C3 C 0.42073(10) -0.0597(5) 0.3389(2) 0.0428(7) Uani 1 1 d . U . . .
H3 H 0.422629 -0.155111 0.296273 0.051 Uiso 1 1 calc R U . . .
C10 C 0.27340(9) 1.3119(6) 0.4034(2) 0.0448(7) Uani 1 1 d . . . . .
H10 H 0.250892 1.408547 0.370597 0.054 Uiso 1 1 calc R U . . .
C9 C 0.28444(8) 1.1229(6) 0.3659(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.269668 1.091435 0.307363 0.044 Uiso 1 1 calc R U . . .
H2 H 0.3231(16) 0.454(8) 0.232(3) 0.069(14) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
Cl3 Sb01 Cl2 86.96(3) . 2_655 ?
Cl3 Sb01 Cl2 86.96(3) . . ?
Cl2 Sb01 Cl2 173.93(6) 2_655 . ?
Cl3 Sb01 Cl1 89.235(15) . 2_655 ?
Cl2 Sb01 Cl1 91.53(3) 2_655 2_655 ?
Cl2 Sb01 Cl1 88.38(3) . 2_655 ?
Cl3 Sb01 Cl1 89.234(15) . . ?
Cl2 Sb01 Cl1 88.38(3) 2_655 . ?
Cl2 Sb01 Cl1 91.54(3) . . ?
Cl1 Sb01 Cl1 178.47(3) 2_655 . ?
C6 N1 C7 102.7(2) . . ?
C6 N2 N3 109.8(2) . . ?
C6 N2 H2 131(3) . . ?
N3 N2 H2 119(3) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2A 118.6 . . ?
C1 C2 H2A 118.6 . . ?
C7 N3 N2 102.4(2) . . ?
N4 C5 C4 119.4(2) . . ?
N4 C5 C6 118.0(2) . . ?
C4 C5 C6 122.6(2) . . ?
C10 C11 C12 122.9(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C2 C1 N4 119.9(3) . . ?
C2 C1 H1 120.0 . . ?
N4 C1 H1 120.0 . . ?
N3 C7 N1 114.7(2) . . ?
N3 C7 C8 122.1(2) . . ?
N1 C7 C8 123.2(2) . . ?
C1 N4 C5 119.2(3) . . ?
C1 N4 H4 120.4 . . ?
C5 N4 H4 120.4 . . ?
N1 C6 N2 110.4(2) . . ?
N1 C6 C5 124.4(2) . . ?
N2 C6 C5 125.2(2) . . ?
C11 C12 N5 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
N5 C12 H12 119.9 . . ?
C12 N5 C8 118.3(3) . . ?
C12 N5 H5 120.8 . . ?
C8 N5 H5 120.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N5 C8 C9 119.7(3) . . ?
N5 C8 C7 120.1(2) . . ?
C9 C8 C7 120.3(2) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
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
Sb01 Cl3 2.3854(12) . ?
Sb01 Cl2 2.6005(9) 2_655 ?
Sb01 Cl2 2.6005(9) . ?
Sb01 Cl1 2.6429(7) 2_655 ?
Sb01 Cl1 2.6430(7) . ?
N1 C6 1.323(3) . ?
N1 C7 1.355(3) . ?
N2 C6 1.342(3) . ?
N2 N3 1.351(3) . ?
N2 H2 0.96(5) . ?
C2 C3 1.327(5) . ?
C2 C1 1.334(5) . ?
C2 H2A 0.9300 . ?
N3 C7 1.330(3) . ?
C5 N4 1.393(4) . ?
C5 C4 1.394(4) . ?
C5 C6 1.469(3) . ?
C11 C10 1.335(5) . ?
C11 C12 1.336(5) . ?
C11 H11 0.9300 . ?
C1 N4 1.373(4) . ?
C1 H1 0.9300 . ?
C7 C8 1.464(3) . ?
N4 H4 0.8600 . ?
C12 N5 1.380(4) . ?
C12 H12 0.9300 . ?
N5 C8 1.391(4) . ?
N5 H5 0.8600 . ?
C4 C3 1.386(4) . ?
C4 H4A 0.9300 . ?
C8 C9 1.396(4) . ?
C3 H3 0.9300 . ?
C10 C9 1.374(4) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
