#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:55:36 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239193.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_7239193
loop_
_publ_author_name
'Jia, Hong-Li'
'Li, Guang-Hua'
'Ding, Hong'
'Gao, Zhong-Min'
'Zeng, Guang'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New halo(pseudohalo)cadmates templated by protonatated
 N-heterocyclic/diamine molecules
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              16416
_journal_paper_doi               10.1039/c3ra43421d
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C16 H12 Cd N6 S4'
_chemical_formula_weight         528.96
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8652(12)
_cell_length_b                   11.593(2)
_cell_length_c                   15.295(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1028.7(4)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9609
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0305(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+0.3408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                2162
_reflns_number_total             2326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43421d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7239193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.0000 0.5000 0.5000 0.03335(8) Uani 1 2 d S
S1 S 0.11766(9) 0.25413(5) 0.77346(3) 0.04924(14) Uani 1 1 d .
S2 S 0.26978(7) 0.67860(4) 0.57475(3) 0.04027(12) Uani 1 1 d .
N1 N 0.0255(4) 0.40777(19) 0.63366(13) 0.0683(6) Uani 1 1 d U
N2 N 0.6918(3) 0.60320(16) 0.53315(14) 0.0568(5) Uani 1 1 d .
N3 N 0.6260(3) 0.38839(18) 0.19981(13) 0.0559(5) Uani 1 1 d .
H3 H 0.735(6) 0.365(3) 0.227(2) 0.080 Uiso 1 1 d .
C1 C 0.0640(3) 0.34301(17) 0.69059(11) 0.0415(4) Uani 1 1 d U
C2 C 0.5170(3) 0.63282(15) 0.55012(12) 0.0362(4) Uani 1 1 d .
C3 C 0.0471(4) 0.52023(18) 0.03869(15) 0.0474(4) Uani 1 1 d .
H3A H -0.032(5) 0.588(3) 0.0635(18) 0.080 Uiso 1 1 d .
C4 C 0.5656(5) 0.3394(3) 0.12194(17) 0.0682(7) Uani 1 1 d .
H4 H 0.645(6) 0.283(3) 0.1091(19) 0.080 Uiso 1 1 d .
C5 C 0.3798(5) 0.3790(2) 0.06682(15) 0.0628(6) Uani 1 1 d .
H5 H 0.330(5) 0.341(3) 0.009(2) 0.080 Uiso 1 1 d .
C6 C 0.2537(3) 0.47126(17) 0.09176(13) 0.0426(4) Uani 1 1 d .
C7 C 0.3264(4) 0.52092(19) 0.17367(15) 0.0508(5) Uani 1 1 d .
H7 H 0.242(5) 0.582(3) 0.1938(19) 0.080 Uiso 1 1 d .
C8 C 0.5112(5) 0.4766(2) 0.22713(16) 0.0565(6) Uani 1 1 d .
H8 H 0.553(6) 0.505(2) 0.282(2) 0.080 Uiso 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'
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'
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 N2 180.00(10) 3_666 1_455
N2 Cd1 N1 90.20(9) 3_666 .
N2 Cd1 N1 89.80(9) 1_455 .
N2 Cd1 N1 89.80(9) 3_666 3_566
N2 Cd1 N1 90.20(9) 1_455 3_566
N1 Cd1 N1 180.000(1) . 3_566
N2 Cd1 S2 93.48(5) 3_666 .
N2 Cd1 S2 86.52(5) 1_455 .
N1 Cd1 S2 91.27(6) . .
N1 Cd1 S2 88.73(6) 3_566 .
N2 Cd1 S2 86.52(5) 3_666 3_566
N2 Cd1 S2 93.48(5) 1_455 3_566
N1 Cd1 S2 88.73(6) . 3_566
N1 Cd1 S2 91.27(6) 3_566 3_566
S2 Cd1 S2 180.0 . 3_566
C2 S2 Cd1 97.77(6) . .
C1 N1 Cd1 164.2(2) . .
C2 N2 Cd1 165.82(16) . 1_655
C4 N3 C8 122.3(2) . .
C4 N3 H3 116(2) . .
C8 N3 H3 122(2) . .
N1 C1 S1 178.3(2) . .
N2 C2 S2 178.51(17) . .
C3 C3 C6 124.2(3) 3_565 .
C3 C3 H3A 117.2(17) 3_565 .
C6 C3 H3A 118.6(17) . .
N3 C4 C5 120.0(2) . .
N3 C4 H4 117(2) . .
C5 C4 H4 123(2) . .
C4 C5 C6 120.2(2) . .
C4 C5 H5 120.7(17) . .
C6 C5 H5 119.0(17) . .
C5 C6 C7 117.59(19) . .
C5 C6 C3 125.18(19) . .
C7 C6 C3 117.2(2) . .
C8 C7 C6 119.9(2) . .
C8 C7 H7 120.0(18) . .
C6 C7 H7 120.0(18) . .
N3 C8 C7 119.9(2) . .
N3 C8 H8 119(2) . .
C7 C8 H8 121(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.2859(17) 3_666
Cd1 N2 2.2859(17) 1_455
Cd1 N1 2.2925(18) .
Cd1 N1 2.2925(18) 3_566
Cd1 S2 2.7507(7) .
Cd1 S2 2.7507(7) 3_566
S1 C1 1.6279(19) .
S2 C2 1.6389(17) .
N1 C1 1.147(3) .
N2 C2 1.146(2) .
N2 Cd1 2.2859(17) 1_655
N3 C4 1.320(3) .
N3 C8 1.325(3) .
N3 H3 0.76(3) .
C3 C3 1.317(4) 3_565
C3 C6 1.470(3) .
C3 H3A 1.02(3) .
C4 C5 1.356(3) .
C4 H4 0.84(3) .
C5 C6 1.385(3) .
C5 H5 0.99(3) .
C6 C7 1.388(3) .
C7 C8 1.359(3) .
C7 H7 0.94(3) .
C8 H8 0.90(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 S1 0.76(3) 2.64(3) 3.371(2) 161(3) 4_665
