#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:12:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/76/7237681.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_7237681
loop_
_publ_author_name
'Dong, Dapeng'
'Yan, Chaoxiong'
'Huang, Jindou'
'Lu, Na'
'Wu, Pengyan'
'Wang, Jian'
'Zhang, Zhenyi'
_publ_section_title
;
 An electron-donating strategy to guide the construction of MOF
 photocatalysts toward co-catalyst-free highly efficient photocatalytic H2
 evolution
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              24180
_journal_paper_doi               10.1039/C9TA06141J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C2 Cd N2 S3'
_chemical_formula_weight         260.62
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-25 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7038(10)
_cell_length_b                   13.7718(13)
_cell_length_c                   7.7097(7)
_cell_measurement_reflns_used    4597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.44
_cell_volume                     1116.51(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6325
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.437
_exptl_absorpt_coefficient_mu    4.900
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0151
_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)+(0.0215P)²+1.9702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1221
_reflns_number_total             1282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ta06141j2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237681
_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, 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
Cd1 Cd 0.81721(2) 0.08563(2) 0.04310(2) 0.02339(7) Uani 1 1 d
S1 S 1.17895(5) 0.50133(4) 0.23602(7) 0.02466(12) Uani 1 1 d
S2 S 1.07463(5) 0.32745(4) -0.00360(7) 0.02458(12) Uani 1 1 d
S3 S 1.04274(5) 0.10926(4) -0.00755(8) 0.02657(12) Uani 1 1 d
N1 N 1.20123(17) 0.31473(13) 0.3092(2) 0.0214(3) Uani 1 1 d
N2 N 1.16722(17) 0.22075(12) 0.2595(2) 0.0207(3) Uani 1 1 d
C1 C 1.15849(19) 0.37967(15) 0.1866(3) 0.0198(4) Uani 1 1 d
C2 C 1.09976(18) 0.21489(14) 0.0987(3) 0.0188(4) 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'
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'
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
N2 Cd1 N1 89.88(6) 2_755 8_455
N2 Cd1 S3 92.46(4) 2_755 .
N1 Cd1 S3 100.56(4) 8_455 .
N2 Cd1 S1 87.84(4) 2_755 3_445
N1 Cd1 S1 114.73(5) 8_455 3_445
S3 Cd1 S1 144.71(2) . 3_445
N2 Cd1 S1 146.11(4) 2_755 8_455
N1 Cd1 S1 59.85(4) 8_455 8_455
S3 Cd1 S1 106.922(18) . 8_455
S1 Cd1 S1 91.461(15) 3_445 8_455
C1 S1 Cd1 112.05(7) . 3
C1 S1 Cd1 78.31(7) . 8_556
Cd1 S1 Cd1 114.26(2) 3 8_556
C1 S2 C2 88.53(10) . .
C2 S3 Cd1 107.32(7) . .
C1 N1 N2 113.49(17) . .
C1 N1 Cd1 102.16(13) . 8_556
N2 N1 Cd1 144.34(13) . 8_556
C2 N2 N1 112.93(16) . .
C2 N2 Cd1 120.87(13) . 2_755
N1 N2 Cd1 124.76(13) . 2_755
N1 C1 S1 119.21(16) . .
N1 C1 S2 112.45(15) . .
S1 C1 S2 128.10(13) . .
N2 C2 S3 125.64(15) . .
N2 C2 S2 112.59(15) . .
S3 C2 S2 121.76(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.3900(17) 2_755
Cd1 N1 2.4164(17) 8_455
Cd1 S3 2.5373(6) .
Cd1 S1 2.5636(6) 3_445
Cd1 S1 2.8144(6) 8_455
S1 C1 1.723(2) .
S1 Cd1 2.5636(6) 3
S1 Cd1 2.8144(6) 8_556
S2 C1 1.727(2) .
S2 C2 1.737(2) .
S3 C2 1.724(2) .
N1 C1 1.320(3) .
N1 N2 1.379(2) .
N1 Cd1 2.4164(17) 8_556
N2 C2 1.316(3) .
N2 Cd1 2.3899(17) 2_755
