#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:05:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/55/7045507.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_7045507
loop_
_publ_author_name
'Wang, Yaqin'
'Xu, Xinxin'
'Lu, Wei'
'Huo, Yuqiu'
'Bian, Lijun'
_publ_section_title
;
 A sulfur vacancy rich CdS based composite photocatalyst with
 g-C₃N₄ as a matrix derived from a Cd-S cluster
 assembled supramolecular network for H₂ production and VOC
 removal.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4219
_journal_page_last               4227
_journal_paper_doi               10.1039/c7dt04912a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H64 Cd4 N16 O4 S8'
_chemical_formula_weight         1635.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-30 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3871(10)
_cell_length_b                   16.0371(9)
_cell_length_c                   22.7948(13)
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.79
_cell_volume                     6356.1(6)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.787
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0386
_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)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4438
_reflns_number_total             5588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04912a2.cif
_cod_data_source_block           168a
_cod_depositor_comments          'Adding full bibliography for 7045507.cif.'
_cod_database_code               7045507
_shelx_shelxl_version_number     2014/7
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cd1 Cd 0.01926(2) 0.92165(2) 0.06182(2) 0.03316(12) Uani 1 1 d . .
Cd2 Cd -0.02421(2) 0.68962(2) 0.07952(2) 0.03387(12) Uani 1 1 d . .
S1 S -0.04067(7) 1.07820(7) 0.05496(5) 0.0340(3) Uani 1 1 d . .
S3 S 0.02896(7) 0.53979(7) 0.09604(6) 0.0417(3) Uani 1 1 d . .
S2 S 0.09962(7) 0.78653(7) 0.09793(5) 0.0330(3) Uani 1 1 d . .
S4 S -0.10670(7) 0.83194(7) 0.05520(5) 0.0332(3) Uani 1 1 d . .
N2 N 0.0734(2) 1.1838(2) 0.08257(16) 0.0315(9) Uani 1 1 d . .
N1 N 0.1036(2) 1.0389(2) 0.07979(16) 0.0323(9) Uani 1 1 d . .
N3 N 0.0298(2) 0.8938(2) 0.16694(18) 0.0369(9) Uani 1 1 d . .
N6 N -0.0845(2) 0.4336(2) 0.06725(16) 0.0339(9) Uani 1 1 d . .
N5 N -0.1161(2) 0.5777(2) 0.07509(19) 0.0405(10) Uani 1 1 d . .
C14 C -0.1582(3) 0.4176(3) 0.0528(2) 0.0366(11) Uani 1 1 d . .
C1 C 0.0541(3) 1.1041(3) 0.07424(19) 0.0302(10) Uani 1 1 d . .
N4 N 0.0863(2) 0.7768(2) 0.21512(17) 0.0415(10) Uani 1 1 d . .
N8 N -0.1830(2) 0.8741(2) 0.15318(19) 0.0438(10) Uani 1 1 d . .
C2 C 0.1471(3) 1.2008(3) 0.0956(2) 0.0351(11) Uani 1 1 d . .
N7 N -0.1077(2) 0.7493(2) 0.15476(17) 0.0397(10) Uani 1 1 d . .
C19 C -0.1351(3) 0.8192(3) 0.1286(2) 0.0348(11) Uani 1 1 d . .
C3 C 0.2000(3) 1.1377(3) 0.1020(2) 0.0381(11) Uani 1 1 d . .
H3A H 0.2508 1.1497 0.1118 0.046 Uiso 1 1 calc R U
C15 C -0.2122(3) 0.4796(3) 0.0518(2) 0.0419(12) Uani 1 1 d . .
H15A H -0.2634 0.4675 0.0436 0.050 Uiso 1 1 calc R U
C17 C -0.1777(3) 0.3302(3) 0.0367(3) 0.0500(14) Uani 1 1 d . .
H17A H -0.2315 0.3266 0.0273 0.075 Uiso 1 1 calc R U
H17B H -0.1479 0.3136 0.0032 0.075 Uiso 1 1 calc R U
H17C H -0.1665 0.2940 0.0691 0.075 Uiso 1 1 calc R U
C4 C 0.1767(3) 1.0560(3) 0.0936(2) 0.0348(11) Uani 1 1 d . .
C7 C 0.0691(3) 0.8217(3) 0.1671(2) 0.0351(11) Uani 1 1 d . .
C13 C -0.0655(3) 0.5130(3) 0.0783(2) 0.0349(11) Uani 1 1 d . .
C8 C 0.0038(3) 0.9235(3) 0.2187(2) 0.0447(13) Uani 1 1 d . .
C16 C -0.1893(3) 0.5604(3) 0.0630(2) 0.0428(13) Uani 1 1 d . .
C6 C 0.2303(3) 0.9837(3) 0.0998(2) 0.0509(14) Uani 1 1 d . .
H6A H 0.2807 1.0037 0.1098 0.076 Uiso 1 1 calc R U
H6B H 0.2121 0.9473 0.1302 0.076 Uiso 1 1 calc R U
H6C H 0.2326 0.9537 0.0634 0.076 Uiso 1 1 calc R U
C10 C 0.0599(3) 0.8057(3) 0.2666(2) 0.0492(14) Uani 1 1 d . .
C5 C 0.1678(3) 1.2906(3) 0.1022(3) 0.0509(14) Uani 1 1 d . .
H5A H 0.2214 1.2954 0.1114 0.076 Uiso 1 1 calc R U
H5B H 0.1573 1.3195 0.0661 0.076 Uiso 1 1 calc R U
H5C H 0.1378 1.3148 0.1332 0.076 Uiso 1 1 calc R U
C9 C 0.0185(3) 0.8790(4) 0.2694(2) 0.0538(15) Uani 1 1 d . .
H9A H 0.0005 0.8984 0.3054 0.065 Uiso 1 1 calc R U
C22 C -0.2096(3) 0.8553(4) 0.2060(2) 0.0514(14) Uani 1 1 d . .
C24 C -0.2633(4) 0.9183(4) 0.2329(3) 0.077(2) Uani 1 1 d . .
H24A H -0.2794 0.8992 0.2708 0.116 Uiso 1 1 calc R U
H24B H -0.2372 0.9708 0.2368 0.116 Uiso 1 1 calc R U
H24C H -0.3075 0.9252 0.2081 0.116 Uiso 1 1 calc R U
C20 C -0.1368(3) 0.7301(3) 0.2076(2) 0.0513(14) Uani 1 1 d . .
C11 C -0.0406(3) 1.0027(4) 0.2170(3) 0.0657(18) Uani 1 1 d . .
H11A H -0.0560 1.0176 0.2561 0.099 Uiso 1 1 calc R U
H11B H -0.0090 1.0462 0.2010 0.099 Uiso 1 1 calc R U
H11C H -0.0854 0.9956 0.1930 0.099 Uiso 1 1 calc R U
C23 C -0.1086(4) 0.6502(4) 0.2342(3) 0.083(2) Uani 1 1 d . .
H23A H -0.1325 0.6421 0.2717 0.125 Uiso 1 1 calc R U
H23B H -0.1213 0.6045 0.2088 0.125 Uiso 1 1 calc R U
H23C H -0.0538 0.6529 0.2391 0.125 Uiso 1 1 calc R U
C18 C -0.2446(3) 0.6323(3) 0.0628(3) 0.078(2) Uani 1 1 d . .
H18A H -0.2953 0.6123 0.0536 0.117 Uiso 1 1 calc R U
H18B H -0.2451 0.6581 0.1008 0.117 Uiso 1 1 calc R U
H18C H -0.2289 0.6723 0.0338 0.117 Uiso 1 1 calc R U
C21 C -0.1899(3) 0.7818(4) 0.2336(2) 0.0610(16) Uani 1 1 d . .
H21A H -0.2122 0.7675 0.2693 0.073 Uiso 1 1 calc R U
C12 C 0.0818(4) 0.7561(4) 0.3199(2) 0.077(2) Uani 1 1 d . .
H12A H 0.0602 0.7817 0.3542 0.115 Uiso 1 1 calc R U
H12B H 0.0623 0.7003 0.3162 0.115 Uiso 1 1 calc R U
H12C H 0.1368 0.7545 0.3233 0.115 Uiso 1 1 calc R U
O1 O -0.0123(2) 0.6823(2) -0.01953(16) 0.0479(9) Uani 1 1 d D .
O1W O 0.1637(4) 0.6166(4) 0.2015(2) 0.115(2) Uani 1 1 d D .
H1 H -0.023(4) 0.723(3) -0.041(2) 0.115 Uiso 1 1 d D U
H2 H 0.015(4) 0.649(3) -0.038(2) 0.115 Uiso 1 1 d D U
H3 H 0.138(4) 0.662(3) 0.205(3) 0.115 Uiso 1 1 d D U
H4 H 0.187(4) 0.609(4) 0.2335(18) 0.115 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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N3 86.00(12) . .
N1 Cd1 S4 160.31(9) . .
N3 Cd1 S4 91.09(9) . .
N1 Cd1 S1 94.76(9) . 5_575
N3 Cd1 S1 163.87(9) . 5_575
S4 Cd1 S1 93.39(4) . 5_575
N1 Cd1 S2 104.93(9) . .
N3 Cd1 S2 61.12(9) . .
S4 Cd1 S2 90.54(4) . .
S1 Cd1 S2 103.32(4) 5_575 .
N1 Cd1 S1 61.66(9) . .
N3 Cd1 S1 104.68(9) . .
S4 Cd1 S1 100.53(4) . .
S1 Cd1 S1 89.73(4) 5_575 .
S2 Cd1 S1 162.42(4) . .
O1 Cd2 N5 88.86(14) . .
O1 Cd2 N7 140.62(13) . .
N5 Cd2 N7 85.82(13) . .
O1 Cd2 S3 93.64(8) . .
N5 Cd2 S3 63.43(10) . .
N7 Cd2 S3 118.13(10) . .
O1 Cd2 S2 96.44(11) . .
N5 Cd2 S2 165.93(10) . .
N7 Cd2 S2 98.04(9) . .
S3 Cd2 S2 103.11(4) . .
O1 Cd2 S4 83.70(8) . .
N5 Cd2 S4 105.34(10) . .
N7 Cd2 S4 60.44(9) . .
S3 Cd2 S4 168.58(4) . .
S2 Cd2 S4 88.24(4) . .
C1 S1 Cd1 96.77(14) . 5_575
C1 S1 Cd1 81.03(15) . .
Cd1 S1 Cd1 90.27(4) 5_575 .
C13 S3 Cd2 81.94(15) . .
C7 S2 Cd2 94.81(15) . .
C7 S2 Cd1 81.98(16) . .
Cd2 S2 Cd1 90.11(4) . .
C19 S4 Cd1 104.10(15) . .
C19 S4 Cd2 81.82(15) . .
Cd1 S4 Cd2 90.47(4) . .
C1 N2 C2 117.7(4) . .
C4 N1 C1 117.7(4) . .
C4 N1 Cd1 140.8(3) . .
C1 N1 Cd1 101.4(3) . .
C7 N3 C8 118.1(4) . .
C7 N3 Cd1 101.4(3) . .
C8 N3 Cd1 140.1(3) . .
C13 N6 C14 117.6(4) . .
C16 N5 C13 118.0(4) . .
C16 N5 Cd2 143.0(3) . .
C13 N5 Cd2 97.9(3) . .
N6 C14 C15 121.2(4) . .
N6 C14 C17 117.2(4) . .
C15 C14 C17 121.6(4) . .
N2 C1 N1 124.3(4) . .
N2 C1 S1 119.9(3) . .
N1 C1 S1 115.8(3) . .
C7 N4 C10 116.8(4) . .
C22 N8 C19 116.8(5) . .
N2 C2 C3 120.9(4) . .
N2 C2 C5 116.6(4) . .
C3 C2 C5 122.6(4) . .
C20 N7 C19 116.9(4) . .
C20 N7 Cd2 139.9(4) . .
C19 N7 Cd2 102.9(3) . .
N8 C19 N7 125.3(4) . .
N8 C19 S4 119.9(4) . .
N7 C19 S4 114.7(3) . .
C2 C3 C4 119.0(4) . .
C14 C15 C16 118.8(4) . .
N1 C4 C3 120.3(4) . .
N1 C4 C6 117.1(4) . .
C3 C4 C6 122.5(4) . .
N4 C7 N3 125.2(4) . .
N4 C7 S2 119.5(4) . .
N3 C7 S2 115.3(4) . .
N6 C13 N5 123.7(4) . .
N6 C13 S3 120.7(4) . .
N5 C13 S3 115.6(3) . .
N3 C8 C9 119.2(5) . .
N3 C8 C11 116.9(5) . .
C9 C8 C11 123.8(5) . .
N5 C16 C15 120.6(4) . .
N5 C16 C18 117.0(4) . .
C15 C16 C18 122.4(5) . .
N4 C10 C9 120.9(5) . .
N4 C10 C12 115.9(5) . .
C9 C10 C12 123.1(5) . .
C10 C9 C8 119.7(5) . .
N8 C22 C21 121.4(5) . .
N8 C22 C24 115.8(6) . .
C21 C22 C24 122.8(5) . .
N7 C20 C21 120.1(5) . .
N7 C20 C23 115.7(5) . .
C21 C20 C23 124.1(5) . .
C20 C21 C22 119.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.419(4) .
Cd1 N3 2.444(4) .
Cd1 S4 2.6247(12) .
Cd1 S1 2.6878(13) 5_575
Cd1 S2 2.7065(12) .
Cd1 S1 2.7228(12) .
Cd2 O1 2.270(4) .
Cd2 N5 2.405(4) .
Cd2 N7 2.442(4) .
Cd2 S3 2.6020(12) .
Cd2 S2 2.6884(12) .
Cd2 S4 2.7521(12) .
S1 C1 1.755(5) .
S1 Cd1 2.6878(13) 5_575
S3 C13 1.745(5) .
S2 C7 1.757(5) .
S4 C19 1.755(5) .
N2 C1 1.336(5) .
N2 C2 1.343(6) .
N1 C4 1.337(6) .
N1 C1 1.360(6) .
N3 C7 1.344(6) .
N3 C8 1.349(6) .
N6 C13 1.339(6) .
N6 C14 1.347(6) .
N5 C16 1.332(6) .
N5 C13 1.363(6) .
C14 C15 1.368(6) .
C14 C17 1.487(6) .
N4 C7 1.343(6) .
N4 C10 1.343(6) .
N8 C22 1.324(6) .
N8 C19 1.335(6) .
C2 C3 1.376(6) .
C2 C5 1.493(6) .
N7 C20 1.342(6) .
N7 C19 1.356(6) .
C3 C4 1.385(6) .
C15 C16 1.380(7) .
C4 C6 1.494(6) .
C8 C9 1.383(8) .
C8 C11 1.488(8) .
C16 C18 1.501(7) .
C10 C9 1.379(8) .
C10 C12 1.502(7) .
C22 C21 1.380(8) .
C22 C24 1.506(8) .
C20 C21 1.375(8) .
C20 C23 1.500(8) .
