#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:22:24 +0300 (Tue, 05 May 2020) $
#$Revision: 251633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703727.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_7703727
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   geom
_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                 115.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.287(5)
_cell_length_b                   5.4885(7)
_cell_length_c                   17.280(2)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.36
_cell_volume                     3093.8(7)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.981
_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            22401
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         3.896
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.741
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0246
_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)+(0.0294P)²+4.3496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3665
_reflns_number_total             3790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00092b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7703726--7703727.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703727
_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
C1 C 0.77347(7) 0.8116(4) 0.40351(17) 0.0447(5) Uani 1 1 d . . . . .
H1 H 0.750922 0.908077 0.370689 0.054 Uiso 1 1 calc R U . . .
C2 C 0.78451(6) 0.6231(4) 0.36610(14) 0.0375(4) Uani 1 1 d . . . . .
H2 H 0.769767 0.591961 0.307555 0.045 Uiso 1 1 calc R U . . .
C3 C 0.81809(5) 0.4783(3) 0.41665(12) 0.0273(3) Uani 1 1 d . . . . .
C4 C 0.83992(6) 0.5283(4) 0.50388(13) 0.0355(4) Uani 1 1 d . . . . .
H4 H 0.862247 0.432889 0.538620 0.043 Uiso 1 1 calc R U . . .
C5 C 0.82776(7) 0.7222(4) 0.53780(15) 0.0440(5) Uani 1 1 d . . . . .
H5 H 0.842211 0.760113 0.595892 0.053 Uiso 1 1 calc R U . . .
C6 C 0.83040(5) 0.2754(3) 0.37800(11) 0.0257(3) Uani 1 1 d . . . . .
C7 C 0.86270(5) -0.0235(3) 0.36406(11) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.89145(5) -0.2268(3) 0.38149(11) 0.0267(3) Uani 1 1 d . . . . .
C9 C 0.89314(6) -0.3678(4) 0.31610(14) 0.0368(4) Uani 1 1 d . . . . .
H9 H 0.876153 -0.333826 0.258616 0.044 Uiso 1 1 calc R U . . .
C10 C 0.92065(7) -0.5596(4) 0.33853(17) 0.0435(5) Uani 1 1 d . . . . .
H10 H 0.922550 -0.655153 0.295976 0.052 Uiso 1 1 calc R U . . .
C11 C 0.94379(6) -0.4748(4) 0.48519(16) 0.0415(5) Uani 1 1 d . . . . .
H11 H 0.961075 -0.514005 0.542032 0.050 Uiso 1 1 calc R U . . .
C12 C 0.91752(5) -0.2799(4) 0.46703(13) 0.0325(4) Uani 1 1 d . . . . .
H12 H 0.917159 -0.184872 0.511241 0.039 Uiso 1 1 calc R U . . .
N1 N 0.86285(4) 0.1305(3) 0.42337(9) 0.0264(3) Uani 1 1 d . . . . .
N2 N 0.83177(5) 0.0296(3) 0.28716(10) 0.0313(3) Uani 1 1 d . . . . .
H2A H 0.826411 -0.047390 0.240084 0.038 Uiso 1 1 calc R U . . .
N3 N 0.81036(5) 0.2216(3) 0.29466(10) 0.0328(3) Uani 1 1 d . . . . .
N4 N 0.79533(6) 0.8559(3) 0.48759(14) 0.0444(4) Uani 1 1 d . . . . .
H4A H 0.788195 0.975527 0.510232 0.053 Uiso 1 1 calc R U . . .
N5 N 0.94444(5) -0.6070(3) 0.42140(14) 0.0435(4) Uani 1 1 d . . . . .
H5A H 0.960960 -0.728849 0.434109 0.052 Uiso 1 1 calc R U . . .
Sb1 Sb 1.000000 1.05667(2) 0.750000 0.02242(6) Uani 1 2 d S T P . .
Cl1 Cl 1.000000 0.62204(14) 0.750000 0.0786(4) Uani 1 2 d S T P . .
Cl2 Cl 0.99438(2) 1.05012(8) 0.89733(3) 0.03540(11) Uani 1 1 d . . . . .
Cl3 Cl 0.92052(2) 1.03183(18) 0.67027(4) 0.0695(2) Uani 1 1 d . . . . .
Cl4 Cl 0.79487(2) 0.23753(9) 0.61733(3) 0.03899(11) Uani 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
N4 C1 C2 119.5(2) . . ?
C1 C2 C3 119.4(2) . . ?
C4 C3 C2 119.57(18) . . ?
C4 C3 C6 120.12(16) . . ?
C2 C3 C6 120.31(17) . . ?
C5 C4 C3 118.5(2) . . ?
N4 C5 C4 120.3(2) . . ?
N3 C6 N1 114.93(15) . . ?
N3 C6 C3 122.03(16) . . ?
N1 C6 C3 123.04(15) . . ?
N1 C7 N2 110.17(15) . . ?
N1 C7 C8 124.38(16) . . ?
N2 C7 C8 125.42(16) . . ?
C12 C8 C9 119.59(17) . . ?
C12 C8 C7 117.96(16) . . ?
C9 C8 C7 122.45(17) . . ?
C10 C9 C8 118.6(2) . . ?
N5 C10 C9 119.8(2) . . ?
N5 C11 C12 119.9(2) . . ?
C11 C12 C8 119.08(19) . . ?
C7 N1 C6 102.66(14) . . ?
C7 N2 N3 109.96(15) . . ?
C6 N3 N2 102.27(14) . . ?
C5 N4 C1 122.70(18) . . ?
C11 N5 C10 123.07(18) . . ?
Cl1 Sb1 Cl3 86.99(2) . . ?
Cl1 Sb1 Cl3 86.99(2) . 2_756 ?
Cl3 Sb1 Cl3 173.99(4) . 2_756 ?
Cl1 Sb1 Cl2 89.220(10) . . ?
Cl3 Sb1 Cl2 88.51(2) . . ?
Cl3 Sb1 Cl2 91.41(2) 2_756 . ?
Cl1 Sb1 Cl2 89.220(10) . 2_756 ?
Cl3 Sb1 Cl2 91.41(2) . 2_756 ?
Cl3 Sb1 Cl2 88.51(2) 2_756 2_756 ?
Cl2 Sb1 Cl2 178.44(2) . 2_756 ?
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
C1 N4 1.338(3) . ?
C1 C2 1.369(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.389(3) . ?
C3 C6 1.465(2) . ?
C4 C5 1.377(3) . ?
C5 N4 1.335(3) . ?
C6 N3 1.331(2) . ?
C6 N1 1.351(2) . ?
C7 N1 1.327(2) . ?
C7 N2 1.343(2) . ?
C7 C8 1.466(2) . ?
C8 C12 1.393(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.384(3) . ?
C10 N5 1.334(3) . ?
C11 N5 1.329(3) . ?
C11 C12 1.374(3) . ?
N2 N3 1.349(2) . ?
Sb1 Cl1 2.3855(9) . ?
Sb1 Cl3 2.5988(7) . ?
Sb1 Cl3 2.5988(7) 2_756 ?
Sb1 Cl2 2.6419(6) . ?
Sb1 Cl2 2.6419(6) 2_756 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl4 0.93 2.62 3.409(2) 142.4 7_666
C5 H5 Cl3 0.93 2.96 3.565(2) 124.2 .
C9 H9 Cl4 0.93 2.94 3.781(2) 151.4 6
C10 H10 Cl3 0.93 2.98 3.893(2) 169.1 6
C11 H11 Cl2 0.93 2.82 3.459(2) 126.9 2_736
C12 H12 Cl3 0.93 2.95 3.865(2) 169.3 1_545
N2 H2A Cl4 0.86 2.18 3.0188(17) 163.4 6
N4 H4A Cl4 0.86 2.27 3.0733(19) 155.2 1_565
N5 H5A Cl2 0.86 2.91 3.491(2) 126.9 2_736
N5 H5A Cl2 0.86 2.38 3.1674(18) 152.6 6
