#------------------------------------------------------------------------------
#$Date: 2021-04-04 13:03:35 +0300 (Sun, 04 Apr 2021) $
#$Revision: 263602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561275.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_1561275
loop_
_publ_author_name
'Wu, Yue'
'Shi, Cui-Mi'
'Xu, Liang-Jin'
'Yang, Ming'
'Chen, Zhong-Ning'
_publ_section_title
;
 Reversible Luminescent Vapochromism of a Zero-Dimensional
 Sb³⁺-Doped Organic-Inorganic Hybrid.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              3288
_journal_page_last               3294
_journal_paper_doi               10.1021/acs.jpclett.1c00418
_journal_year                    2021
_chemical_formula_sum            'C14 H36 Cl6 In N3 O S3'
_chemical_formula_weight         686.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                82.980(2)
_cell_angle_beta                 87.090(2)
_cell_angle_gamma                88.651(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7233(4)
_cell_length_b                   11.6526(7)
_cell_length_c                   15.1865(8)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.35
_cell_volume                     1354.53(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28622
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         2.909
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+4.8218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5485
_reflns_number_total             5943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c00418_si_002.cif
_cod_data_source_block           EtOH
_cod_depositor_comments
'Adding full bibliography for 1561273--1561276.cif.'
_cod_database_code               1561275
_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.
;
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.875
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
In1 In 0.500000 0.500000 0.000000 0.01202(8) Uani 1 2 d S . P . .
In2 In 0.000000 0.000000 0.500000 0.00985(8) Uani 1 2 d S . P . .
Cl5 Cl 0.26780(11) 0.02502(7) 0.59077(5) 0.01777(16) Uani 1 1 d . . . . .
Cl4 Cl 0.20252(11) -0.04622(7) 0.36936(5) 0.01882(17) Uani 1 1 d . . . . .
Cl1 Cl 0.22165(11) 0.53302(7) 0.09562(6) 0.02089(17) Uani 1 1 d . . . . .
Cl2 Cl 0.68240(11) 0.55550(7) 0.12447(5) 0.02065(17) Uani 1 1 d . . . . .
Cl6 Cl 0.02201(11) 0.21786(7) 0.44001(6) 0.01948(17) Uani 1 1 d . . . . .
Cl3 Cl 0.53105(11) 0.29017(8) 0.07245(6) 0.02166(18) Uani 1 1 d . . . . .
S3 S 0.46336(12) 0.56444(7) 0.64992(6) 0.02274(19) Uani 1 1 d . . . . .
S1 S 1.06398(13) 0.06923(8) 0.14881(6) 0.0260(2) Uani 1 1 d . . . . .
S2 S 0.61793(16) -0.03585(9) 0.14275(7) 0.0337(2) Uani 1 1 d . . . . .
N1 N 0.9424(4) 0.3292(3) 0.0951(2) 0.0201(6) Uani 1 1 d . . . . .
H1A H 0.829450 0.321421 0.082901 0.024 Uiso 1 1 calc R U . . .
H1E H 0.966304 0.405952 0.086260 0.024 Uiso 1 1 calc R U . . .
N3 N 0.5655(4) 0.8261(2) 0.59468(18) 0.0159(6) Uani 1 1 d . . . . .
H3A H 0.535880 0.902636 0.588548 0.019 Uiso 1 1 calc R U . . .
H3D H 0.678850 0.820052 0.576030 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7123(6) -0.1603(4) 0.2066(3) 0.0336(9) Uani 1 1 d . . . . .
H8A H 0.760891 -0.214132 0.165717 0.040 Uiso 1 1 calc R U . . .
H8B H 0.808563 -0.135198 0.239966 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0617(7) -0.4349(7) 0.3627(4) 0.0648(18) Uani 1 1 d . . . . .
H13A H -0.109131 -0.505533 0.395963 0.097 Uiso 1 1 calc R U . . .
H13B H -0.142417 -0.369981 0.369159 0.097 Uiso 1 1 calc R U . . .
H13C H -0.045401 -0.445431 0.299742 0.097 Uiso 1 1 calc R U . . .
C7 C 0.5794(6) -0.2227(4) 0.2712(3) 0.0319(9) Uani 1 1 d . . . . .
H7A H 0.637563 -0.287062 0.307785 0.038 Uiso 1 1 calc R U . . .
H7B H 0.529862 -0.168513 0.311486 0.038 Uiso 1 1 calc R U . . .
C2 C 0.9232(5) 0.1586(3) 0.2118(2) 0.0235(7) Uani 1 1 d . . . . .
H2A H 0.801385 0.147152 0.198032 0.028 Uiso 1 1 calc R U . . .
H2B H 0.934889 0.133984 0.276032 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1080(7) -0.4103(4) 0.3979(3) 0.0412(11) Uani 1 1 d . . . . .
H14A H 0.082851 -0.407223 0.462153 0.049 Uiso 1 1 calc R U . . .
H14B H 0.178545 -0.481644 0.393683 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4488(6) -0.1098(4) 0.0977(3) 0.0352(10) Uani 1 1 d . . . . .
H5A H 0.375341 -0.052219 0.062684 0.042 Uiso 1 1 calc R U . . .
H5B H 0.501481 -0.162086 0.056738 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3353(6) -0.1797(4) 0.1679(3) 0.0332(9) Uani 1 1 d . . . . .
H6A H 0.276463 -0.126856 0.206598 0.040 Uiso 1 1 calc R U . . .
H6B H 0.244742 -0.217748 0.138414 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0541(5) 0.2687(3) 0.0314(3) 0.0258(8) Uani 1 1 d . . . . .
H4A H 1.177548 0.278832 0.042814 0.031 Uiso 1 1 calc R U . . .
H4B H 1.034118 0.303894 -0.030007 0.031 Uiso 1 1 calc R U . . .
N2 N 0.4357(5) -0.2700(3) 0.2240(2) 0.0321(8) Uani 1 1 d . . . . .
H2C H 0.481657 -0.321977 0.188807 0.039 Uiso 1 1 calc R U . . .
H2D H 0.361331 -0.308500 0.265076 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5049(5) 0.6397(3) 0.5395(2) 0.0241(8) Uani 1 1 d . . . . .
H9A H 0.629200 0.630954 0.521845 0.029 Uiso 1 1 calc R U . . .
H9B H 0.436519 0.604328 0.496754 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5993(5) 0.6535(3) 0.7064(2) 0.0205(7) Uani 1 1 d . . . . .
H12A H 0.591302 0.626986 0.770932 0.025 Uiso 1 1 calc R U . . .
H12B H 0.721424 0.643875 0.685103 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4579(5) 0.7668(3) 0.5353(2) 0.0211(7) Uani 1 1 d . . . . .
H10A H 0.475489 0.803884 0.473431 0.025 Uiso 1 1 calc R U . . .
H10B H 0.333823 0.775563 0.553397 0.025 Uiso 1 1 calc R U . . .
C3 C 1.0154(6) 0.1408(3) 0.0402(3) 0.0273(8) Uani 1 1 d . . . . .
H3B H 1.085262 0.104395 -0.005726 0.033 Uiso 1 1 calc R U . . .
H3C H 0.891447 0.130725 0.029929 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5481(5) 0.7802(3) 0.6912(2) 0.0228(7) Uani 1 1 d . . . . .
H11A H 0.426494 0.790362 0.713274 0.027 Uiso 1 1 calc R U . . .
H11B H 0.622722 0.824803 0.725303 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9649(5) 0.2854(3) 0.1917(2) 0.0240(8) Uani 1 1 d . . . . .
H1C H 0.887805 0.330479 0.229249 0.029 Uiso 1 1 calc R U . . .
H1D H 1.086053 0.297281 0.206487 0.029 Uiso 1 1 calc R U . . .
O1 O 0.2215(4) -0.3210(2) 0.3722(2) 0.0403(8) Uani 1 1 d D . . . .
H1B H 0.1781(11) -0.2552(3) 0.3769(12) 0.048 Uiso 1 1 d D U . . .
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'
S S 0.1246 0.1234 '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'
In In -0.7276 1.3100 '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 In1 Cl3 180.0 2_665 . ?
Cl3 In1 Cl2 86.67(3) 2_665 2_665 ?
Cl3 In1 Cl2 93.33(3) . 2_665 ?
Cl3 In1 Cl2 93.33(3) 2_665 . ?
Cl3 In1 Cl2 86.67(3) . . ?
Cl2 In1 Cl2 180.00(3) 2_665 . ?
Cl3 In1 Cl1 91.88(3) 2_665 2_665 ?
Cl3 In1 Cl1 88.12(3) . 2_665 ?
Cl2 In1 Cl1 89.60(3) 2_665 2_665 ?
Cl2 In1 Cl1 90.40(3) . 2_665 ?
Cl3 In1 Cl1 88.12(3) 2_665 . ?
Cl3 In1 Cl1 91.88(3) . . ?
Cl2 In1 Cl1 90.40(3) 2_665 . ?
Cl2 In1 Cl1 89.60(3) . . ?
Cl1 In1 Cl1 180.0 2_665 . ?
Cl4 In2 Cl4 180.0 2_556 . ?
Cl4 In2 Cl5 89.42(3) 2_556 2_556 ?
Cl4 In2 Cl5 90.58(3) . 2_556 ?
Cl4 In2 Cl5 90.58(3) 2_556 . ?
Cl4 In2 Cl5 89.42(3) . . ?
Cl5 In2 Cl5 180.0 2_556 . ?
Cl4 In2 Cl6 91.31(3) 2_556 . ?
Cl4 In2 Cl6 88.69(3) . . ?
Cl5 In2 Cl6 92.32(3) 2_556 . ?
Cl5 In2 Cl6 87.68(3) . . ?
Cl4 In2 Cl6 88.69(3) 2_556 2_556 ?
Cl4 In2 Cl6 91.31(3) . 2_556 ?
Cl5 In2 Cl6 87.68(3) 2_556 2_556 ?
Cl5 In2 Cl6 92.32(3) . 2_556 ?
Cl6 In2 Cl6 180.0 . 2_556 ?
C12 S3 C9 96.28(17) . . ?
C3 S1 C2 96.56(18) . . ?
C5 S2 C8 97.2(2) . . ?
C4 N1 C1 114.4(3) . . ?
C4 N1 H1A 108.6 . . ?
C1 N1 H1A 108.6 . . ?
C4 N1 H1E 108.6 . . ?
C1 N1 H1E 108.6 . . ?
H1A N1 H1E 107.6 . . ?
C10 N3 C11 115.0(3) . . ?
C10 N3 H3A 108.5 . . ?
C11 N3 H3A 108.5 . . ?
C10 N3 H3D 108.5 . . ?
C11 N3 H3D 108.5 . . ?
H3A N3 H3D 107.5 . . ?
C7 C8 S2 111.6(3) . . ?
C7 C8 H8A 109.3 . . ?
S2 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
S2 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C7 C8 111.9(4) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C1 C2 S1 112.2(3) . . ?
C1 C2 H2A 109.2 . . ?
S1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
S1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O1 C14 C13 130.3(5) . . ?
O1 C14 H14A 104.7 . . ?
C13 C14 H14A 104.7 . . ?
O1 C14 H14B 104.7 . . ?
C13 C14 H14B 104.7 . . ?
H14A C14 H14B 105.7 . . ?
C6 C5 S2 113.4(3) . . ?
C6 C5 H5A 108.9 . . ?
S2 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
S2 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 112.7(4) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N1 C4 C3 111.3(3) . . ?
N1 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 N2 C7 114.0(3) . . ?
C6 N2 H2C 108.7 . . ?
C7 N2 H2C 108.7 . . ?
C6 N2 H2D 108.7 . . ?
C7 N2 H2D 108.7 . . ?
H2C N2 H2D 107.6 . . ?
C10 C9 S3 111.7(3) . . ?
C10 C9 H9A 109.3 . . ?
S3 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
S3 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C12 S3 112.4(3) . . ?
C11 C12 H12A 109.1 . . ?
S3 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
S3 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N3 C10 C9 111.5(3) . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C4 C3 S1 111.6(3) . . ?
C4 C3 H3B 109.3 . . ?
S1 C3 H3B 109.3 . . ?
C4 C3 H3C 109.3 . . ?
S1 C3 H3C 109.3 . . ?
H3B C3 H3C 108.0 . . ?
N3 C11 C12 111.3(3) . . ?
N3 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 H1C 109.3 . . ?
C2 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
H1C C1 H1D 108.0 . . ?
C14 O1 H1B 113.7(6) . . ?
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
In1 Cl3 2.5666(9) 2_665 ?
In1 Cl3 2.5667(9) . ?
In1 Cl2 2.5667(8) 2_665 ?
In1 Cl2 2.5667(8) . ?
In1 Cl1 2.5805(9) 2_665 ?
In1 Cl1 2.5805(9) . ?
In2 Cl4 2.5650(8) 2_556 ?
In2 Cl4 2.5650(8) . ?
In2 Cl5 2.5844(8) 2_556 ?
In2 Cl5 2.5844(8) . ?
In2 Cl6 2.5967(8) . ?
In2 Cl6 2.5967(8) 2_556 ?
S3 C12 1.810(4) . ?
S3 C9 1.812(4) . ?
S1 C3 1.808(4) . ?
S1 C2 1.807(4) . ?
S2 C5 1.790(5) . ?
S2 C8 1.803(4) . ?
N1 C4 1.494(5) . ?
N1 C1 1.509(5) . ?
N1 H1A 0.9100 . ?
N1 H1E 0.9100 . ?
N3 C10 1.495(4) . ?
N3 C11 1.499(4) . ?
N3 H3A 0.9100 . ?
N3 H3D 0.9100 . ?
C8 C7 1.518(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 C14 1.487(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 N2 1.502(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 C1 1.511(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C14 O1 1.383(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C5 C6 1.515(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.498(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C3 1.516(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
C9 C10 1.510(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 C11 1.512(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
O1 H1B 0.84000(12) . ?
