#------------------------------------------------------------------------------
#$Date: 2021-04-04 13:03:35 +0300 (Sun, 04 Apr 2021) $
#$Revision: 263602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561276.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_1561276
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            'C16 H40 Cl7 In0.93 N4 S4 Sb0.07'
_chemical_formula_weight         780.21
_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
_cell_angle_alpha                90
_cell_angle_beta                 99.846(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0254(18)
_cell_length_b                   10.1582(8)
_cell_length_c                   14.5931(11)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.47
_cell_volume                     3070.9(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19336
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         3.161
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       block
_exptl_crystal_F_000             1585
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.400
_exptl_transmission_factor_max   0.512
_exptl_transmission_factor_min   0.311
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0147
_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)+(0.0188P)²+2.4441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2719
_reflns_number_total             2784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c00418_si_004.cif
_cod_data_source_block           doped
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1561273--1561276.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561276
_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   0.314
_shelx_estimated_absorpt_t_max   0.554
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
In1 In 0.250000 0.250000 0.500000 0.01122(7) Uani 0.93(3) 2 d S . P A 1
Sb1 Sb 0.250000 0.250000 0.500000 0.01122(7) Uani 0.07(3) 2 d S . P A 2
Cl3 Cl 0.18179(2) 0.44714(3) 0.51998(2) 0.01881(9) Uani 1 1 d . . . . .
Cl2 Cl 0.32706(2) 0.39942(3) 0.43387(2) 0.01721(9) Uani 1 1 d . . . . .
Cl1 Cl 0.31452(2) 0.28641(4) 0.66386(2) 0.01844(9) Uani 1 1 d . . . . .
Cl4 Cl 0.500000 0.07324(5) 0.750000 0.02298(12) Uani 1 2 d S T P . .
S2 S 0.59076(2) 0.32054(4) 0.53835(3) 0.02103(9) Uani 1 1 d . . . . .
S1 S 0.10269(2) 0.20488(4) 0.79605(3) 0.02718(10) Uani 1 1 d . . . . .
N1 N 0.22697(6) 0.38634(13) 0.81410(9) 0.0263(3) Uani 1 1 d . . . . .
H1A H 0.245908 0.359777 0.765630 0.032 Uiso 1 1 calc R U . . .
H1D H 0.251975 0.451195 0.844571 0.032 Uiso 1 1 calc R U . . .
C4 C 0.18601(8) 0.15943(16) 0.83298(11) 0.0278(3) Uani 1 1 d . . . . .
H4A H 0.188388 0.084998 0.877224 0.033 Uiso 1 1 calc R U . . .
H4B H 0.204265 0.129479 0.778345 0.033 Uiso 1 1 calc R U . . .
C6 C 0.54329(7) 0.17208(14) 0.51531(11) 0.0222(3) Uani 1 1 d . . . . .
H6A H 0.554381 0.127805 0.459697 0.027 Uiso 1 1 calc R U . . .
H6B H 0.553900 0.111228 0.568729 0.027 Uiso 1 1 calc R U . . .
C5 C 0.47197(7) 0.20186(16) 0.49930(11) 0.0238(3) Uani 1 1 d . . . . .
H5A H 0.461537 0.264773 0.447077 0.029 Uiso 1 1 calc R U . . .
H5B H 0.447403 0.119848 0.481956 0.029 Uiso 1 1 calc R U . . .
C2 C 0.16181(8) 0.44287(14) 0.77601(11) 0.0252(3) Uani 1 1 d . . . . .
H2A H 0.166926 0.517253 0.734042 0.030 Uiso 1 1 calc R U . . .
H2B H 0.141786 0.477203 0.827846 0.030 Uiso 1 1 calc R U . . .
C7 C 0.55562(7) 0.37540(15) 0.63689(10) 0.0215(3) Uani 1 1 d . . . . .
H7A H 0.566780 0.311804 0.688541 0.026 Uiso 1 1 calc R U . . .
H7B H 0.574465 0.461639 0.658355 0.026 Uiso 1 1 calc R U . . .
N2 N 0.45208(6) 0.25917(12) 0.58455(10) 0.0218(3) Uani 1 1 d . . . . .
H2C H 0.408455 0.269681 0.573950 0.026 Uiso 1 1 calc R U . . .
H2D H 0.462189 0.200993 0.632233 0.026 Uiso 1 1 calc R U . . .
C3 C 0.22603(8) 0.27267(17) 0.87904(12) 0.0272(4) Uani 1 1 d . . . . .
H3A H 0.208117 0.302028 0.934103 0.033 Uiso 1 1 calc R U . . .
H3B H 0.270790 0.242121 0.900722 0.033 Uiso 1 1 calc R U . . .
C1 C 0.11826(7) 0.34055(15) 0.72335(10) 0.0222(3) Uani 1 1 d . . . . .
H1B H 0.138465 0.306556 0.671593 0.027 Uiso 1 1 calc R U . . .
H1C H 0.076756 0.382217 0.696096 0.027 Uiso 1 1 calc R U . . .
C8 C 0.48293(7) 0.38851(14) 0.61355(11) 0.0218(3) Uani 1 1 d . . . . .
H8A H 0.466198 0.421759 0.668604 0.026 Uiso 1 1 calc R U . . .
H8B H 0.471540 0.453109 0.562591 0.026 Uiso 1 1 calc R 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'
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'
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 In1 Cl3 180.0 . 7_556 ?
Cl3 In1 Cl2 91.057(12) . 7_556 ?
Cl3 In1 Cl2 88.943(12) 7_556 7_556 ?
Cl3 In1 Cl2 88.943(12) . . ?
Cl3 In1 Cl2 91.056(12) 7_556 . ?
Cl2 In1 Cl2 180.0 7_556 . ?
Cl3 In1 Cl1 90.099(12) . 7_556 ?
Cl3 In1 Cl1 89.902(12) 7_556 7_556 ?
Cl2 In1 Cl1 89.885(12) 7_556 7_556 ?
Cl2 In1 Cl1 90.114(12) . 7_556 ?
Cl3 In1 Cl1 89.901(11) . . ?
Cl3 In1 Cl1 90.098(12) 7_556 . ?
Cl2 In1 Cl1 90.114(12) 7_556 . ?
Cl2 In1 Cl1 89.887(12) . . ?
Cl1 In1 Cl1 180.0 7_556 . ?
Cl3 Sb1 Cl3 180.0 . 7_556 ?
Cl3 Sb1 Cl2 91.057(12) . 7_556 ?
Cl3 Sb1 Cl2 88.943(12) 7_556 7_556 ?
Cl3 Sb1 Cl2 88.943(12) . . ?
Cl3 Sb1 Cl2 91.056(12) 7_556 . ?
Cl2 Sb1 Cl2 180.0 7_556 . ?
Cl3 Sb1 Cl1 90.099(12) . 7_556 ?
Cl3 Sb1 Cl1 89.902(12) 7_556 7_556 ?
Cl2 Sb1 Cl1 89.885(12) 7_556 7_556 ?
Cl2 Sb1 Cl1 90.114(12) . 7_556 ?
Cl3 Sb1 Cl1 89.901(11) . . ?
Cl3 Sb1 Cl1 90.098(12) 7_556 . ?
Cl2 Sb1 Cl1 90.114(12) 7_556 . ?
Cl2 Sb1 Cl1 89.887(12) . . ?
Cl1 Sb1 Cl1 180.0 7_556 . ?
C6 S2 C7 96.72(7) . . ?
C4 S1 C1 96.13(7) . . ?
C3 N1 C2 114.81(12) . . ?
C3 N1 H1A 108.6 . . ?
C2 N1 H1A 108.6 . . ?
C3 N1 H1D 108.6 . . ?
C2 N1 H1D 108.6 . . ?
H1A N1 H1D 107.5 . . ?
C3 C4 S1 112.10(11) . . ?
C3 C4 H4A 109.2 . . ?
S1 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
S1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C6 S2 111.35(10) . . ?
C5 C6 H6A 109.4 . . ?
S2 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
S2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C5 C6 111.16(12) . . ?
N2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 C2 C1 111.20(12) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C7 S2 112.41(10) . . ?
C8 C7 H7A 109.1 . . ?
S2 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
S2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C8 N2 C5 114.09(12) . . ?
C8 N2 H2C 108.7 . . ?
C5 N2 H2C 108.7 . . ?
C8 N2 H2D 108.7 . . ?
C5 N2 H2D 108.7 . . ?
H2C N2 H2D 107.6 . . ?
N1 C3 C4 111.84(13) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C2 C1 S1 112.52(10) . . ?
C2 C1 H1B 109.1 . . ?
S1 C1 H1B 109.1 . . ?
C2 C1 H1C 109.1 . . ?
S1 C1 H1C 109.1 . . ?
H1B C1 H1C 107.8 . . ?
N2 C8 C7 111.05(12) . . ?
N2 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
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 2.5090(4) . ?
In1 Cl3 2.5091(4) 7_556 ?
In1 Cl2 2.5289(3) 7_556 ?
In1 Cl2 2.5289(3) . ?
In1 Cl1 2.5663(4) 7_556 ?
In1 Cl1 2.5663(4) . ?
Sb1 Cl3 2.5090(4) . ?
Sb1 Cl3 2.5091(4) 7_556 ?
Sb1 Cl2 2.5289(3) 7_556 ?
Sb1 Cl2 2.5289(3) . ?
Sb1 Cl1 2.5663(4) 7_556 ?
Sb1 Cl1 2.5663(4) . ?
S2 C6 1.8080(15) . ?
S2 C7 1.8132(16) . ?
S1 C4 1.8026(17) . ?
S1 C1 1.8029(16) . ?
N1 C3 1.496(2) . ?
N1 C2 1.502(2) . ?
N1 H1A 0.9100 . ?
N1 H1D 0.9100 . ?
C4 C3 1.513(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C5 1.508(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 N2 1.496(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 C1 1.506(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 C8 1.514(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N2 C8 1.4940(19) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
