#------------------------------------------------------------------------------
#$Date: 2021-04-04 13:03:35 +0300 (Sun, 04 Apr 2021) $
#$Revision: 263602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561273.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_1561273
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 In N4 O0 S4'
_chemical_formula_weight         779.73
_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                 99.752(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9774(11)
_cell_length_b                   10.1284(5)
_cell_length_c                   14.5479(7)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.56
_cell_volume                     3046.3(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19690
_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         27.121
_diffrn_reflns_theta_min         3.172
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   0.604
_exptl_transmission_factor_min   0.380
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0141
_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)+(0.0115P)²+2.6519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             3297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c00418_si_003.cif
_cod_data_source_block           undoped
_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               1561273
_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   0.313
_shelx_estimated_absorpt_t_max   0.633
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 0.750000 0.500000 0.00772(4) Uani 1 2 d S U P . .
Cl1 Cl 0.18213(2) 0.55312(3) 0.51974(2) 0.01223(6) Uani 1 1 d . U . . .
Cl2 Cl 0.32715(2) 0.60116(3) 0.43435(2) 0.01133(6) Uani 1 1 d . U . . .
Cl3 Cl 0.31411(2) 0.71383(3) 0.66343(2) 0.01216(6) Uani 1 1 d . U . . .
Cl4 Cl 0.500000 0.92672(4) 0.750000 0.01560(8) Uani 1 2 d S T P . .
S2 S 0.59133(2) 0.67984(3) 0.53813(2) 0.01420(7) Uani 1 1 d . U . . .
S1 S 0.10208(2) 0.79592(3) 0.79551(2) 0.01817(7) Uani 1 1 d . U . . .
N1 N 0.22671(5) 0.61299(11) 0.81427(8) 0.0179(2) Uani 1 1 d . U . . .
H1A H 0.251591 0.547898 0.845024 0.021 Uiso 1 1 calc R U . . .
H1D H 0.245919 0.639375 0.765766 0.021 Uiso 1 1 calc R U . . .
N2 N 0.45200(5) 0.74005(10) 0.58440(8) 0.0146(2) Uani 1 1 d . U . . .
H2A H 0.408311 0.729162 0.573891 0.018 Uiso 1 1 calc R U . . .
H2D H 0.462010 0.798640 0.632084 0.018 Uiso 1 1 calc R U . . .
C6 C 0.54341(6) 0.82837(12) 0.51491(9) 0.0152(2) Uani 1 1 d . U . . .
H6A H 0.553793 0.889481 0.568468 0.018 Uiso 1 1 calc R U . . .
H6B H 0.554506 0.872924 0.459141 0.018 Uiso 1 1 calc R U . . .
C4 C 0.18577(6) 0.84137(13) 0.83292(9) 0.0191(3) Uani 1 1 d . U . . .
H4A H 0.204274 0.871303 0.778232 0.023 Uiso 1 1 calc R U . . .
H4B H 0.188106 0.916013 0.877301 0.023 Uiso 1 1 calc R U . . .
C3 C 0.22564(6) 0.72734(14) 0.87928(9) 0.0188(3) Uani 1 1 d . U . . .
H3A H 0.270488 0.757747 0.901230 0.023 Uiso 1 1 calc R U . . .
H3B H 0.207447 0.698095 0.934402 0.023 Uiso 1 1 calc R U . . .
C5 C 0.47179(6) 0.79744(13) 0.49874(9) 0.0162(2) Uani 1 1 d . U . . .
H5A H 0.446924 0.879312 0.481130 0.019 Uiso 1 1 calc R U . . .
H5B H 0.461631 0.734005 0.446547 0.019 Uiso 1 1 calc R U . . .
C2 C 0.16131(6) 0.55651(12) 0.77576(9) 0.0173(3) Uani 1 1 d . U . . .
H2B H 0.141005 0.522267 0.827631 0.021 Uiso 1 1 calc R U . . .
H2C H 0.166473 0.481838 0.733726 0.021 Uiso 1 1 calc R U . . .
C7 C 0.55631(6) 0.62450(12) 0.63719(9) 0.0149(2) Uani 1 1 d . U . . .
H7A H 0.575443 0.538252 0.658775 0.018 Uiso 1 1 calc R U . . .
H7B H 0.567312 0.688476 0.688890 0.018 Uiso 1 1 calc R U . . .
C8 C 0.48319(6) 0.61045(12) 0.61380(9) 0.0151(2) Uani 1 1 d . U . . .
H8A H 0.471962 0.545363 0.562862 0.018 Uiso 1 1 calc R U . . .
H8B H 0.466468 0.577172 0.669127 0.018 Uiso 1 1 calc R U . . .
C1 C 0.11793(6) 0.65966(12) 0.72269(8) 0.0155(2) Uani 1 1 d . U . . .
H1B H 0.076381 0.618104 0.695014 0.019 Uiso 1 1 calc R U . . .
H1C H 0.138503 0.693693 0.671018 0.019 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'
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
Cl1 In1 Cl1 180.0 7_566 . ?
Cl1 In1 Cl2 88.921(10) 7_566 7_566 ?
Cl1 In1 Cl2 91.079(9) . 7_566 ?
Cl1 In1 Cl2 91.080(10) 7_566 . ?
Cl1 In1 Cl2 88.920(9) . . ?
Cl2 In1 Cl2 180.0 7_566 . ?
Cl1 In1 Cl3 90.059(9) 7_566 . ?
Cl1 In1 Cl3 89.942(9) . . ?
Cl2 In1 Cl3 90.216(9) 7_566 . ?
Cl2 In1 Cl3 89.785(10) . . ?
Cl1 In1 Cl3 89.941(9) 7_566 7_566 ?
Cl1 In1 Cl3 90.059(9) . 7_566 ?
Cl2 In1 Cl3 89.784(9) 7_566 7_566 ?
Cl2 In1 Cl3 90.215(9) . 7_566 ?
Cl3 In1 Cl3 180.0 . 7_566 ?
C6 S2 C7 96.80(6) . . ?
C1 S1 C4 96.05(6) . . ?
C3 N1 C2 114.77(10) . . ?
C3 N1 H1A 108.6 . . ?
C2 N1 H1A 108.6 . . ?
C3 N1 H1D 108.6 . . ?
C2 N1 H1D 108.6 . . ?
H1A N1 H1D 107.6 . . ?
C5 N2 C8 114.16(10) . . ?
C5 N2 H2A 108.7 . . ?
C8 N2 H2A 108.7 . . ?
C5 N2 H2D 108.7 . . ?
C8 N2 H2D 108.7 . . ?
H2A N2 H2D 107.6 . . ?
C5 C6 S2 111.25(9) . . ?
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 . . ?
C3 C4 S1 112.00(9) . . ?
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 . . ?
N1 C3 C4 111.99(11) . . ?
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 . . ?
N2 C5 C6 111.05(10) . . ?
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 111.11(10) . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
N1 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
H2B C2 H2C 108.0 . . ?
C8 C7 S2 112.35(8) . . ?
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 . . ?
N2 C8 C7 110.95(10) . . ?
N2 C8 H8A 109.4 . . ?
C7 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C2 C1 S1 112.59(9) . . ?
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 . . ?
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 Cl1 2.4948(3) 7_566 ?
In1 Cl1 2.4949(3) . ?
In1 Cl2 2.5155(3) 7_566 ?
In1 Cl2 2.5155(3) . ?
In1 Cl3 2.5519(3) . ?
In1 Cl3 2.5520(3) 7_566 ?
S2 C6 1.8090(12) . ?
S2 C7 1.8135(13) . ?
S1 C1 1.8047(13) . ?
S1 C4 1.8074(13) . ?
N1 C3 1.4978(18) . ?
N1 C2 1.5043(17) . ?
N1 H1A 0.9100 . ?
N1 H1D 0.9100 . ?
N2 C5 1.4961(17) . ?
N2 C8 1.4965(16) . ?
N2 H2A 0.9100 . ?
N2 H2D 0.9100 . ?
C6 C5 1.5136(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C3 1.5156(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 C1 1.5092(17) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C7 C8 1.5204(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
