#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:55:36 +0100 (jue 28 de nov de 2019) $
#$Revision: 244595 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/91/7239196.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_7239196
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            'C20 H26 Cd3 N12 O0 S8'
_chemical_formula_weight         1028.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.067(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7352(4)
_cell_length_b                   12.2620(7)
_cell_length_c                   14.6609(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1728.25(17)
_computing_cell_refinement       process-auto
_computing_data_collection       process-auto
_computing_data_reduction        process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9565
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   process-auto
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+1.0153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2832
_reflns_number_total             3072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43421d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7239196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.366414(18) -0.367863(15) 0.866656(12) 0.02913(8) Uani 1 1 d .
S1 S 0.26014(7) 0.01379(5) 0.96963(5) 0.03280(16) Uani 1 1 d .
S2 S 0.56388(9) -0.29526(6) 0.57973(6) 0.0465(2) Uani 1 1 d .
S3 S 0.61415(9) -0.30471(7) 0.95689(7) 0.0512(2) Uani 1 1 d .
S4 S 0.60771(7) -0.60301(6) 0.66329(5) 0.03585(16) Uani 1 1 d .
N1 N 0.2827(3) -0.2023(2) 0.91187(17) 0.0386(5) Uani 1 1 d .
N2 N 0.4157(3) -0.2887(2) 0.72850(17) 0.0407(6) Uani 1 1 d .
N3 N 0.6863(3) -0.5150(2) 1.0206(2) 0.0493(7) Uani 1 1 d .
N4 N 0.4572(3) -0.5206(2) 0.7961(2) 0.0459(6) Uani 1 1 d .
N5 N 0.1282(2) -0.40341(17) 0.79608(14) 0.0269(4) Uani 1 1 d .
N6 N -0.1147(3) -0.4401(2) 0.71260(18) 0.0384(5) Uani 1 1 d .
C1 C 0.2721(3) -0.1140(2) 0.93606(17) 0.0281(5) Uani 1 1 d .
C2 C 0.4747(3) -0.2938(2) 0.66673(19) 0.0310(6) Uani 1 1 d .
C3 C 0.6571(3) -0.4280(3) 0.99498(19) 0.0372(6) Uani 1 1 d .
C4 C 0.5190(3) -0.5525(2) 0.74110(18) 0.0304(6) Uani 1 1 d .
C5 C 0.0921(3) -0.3267(2) 0.71786(19) 0.0346(6) Uani 1 1 d .
H5A H 0.1543 -0.3383 0.6732 0.041 Uiso 1 1 calc R
H5B H 0.1045 -0.2524 0.7403 0.041 Uiso 1 1 calc R
C6 C -0.0577(3) -0.3425(3) 0.6710(2) 0.0481(8) Uani 1 1 d .
H6A H -0.1125 -0.2786 0.6802 0.058 Uiso 1 1 calc R
H6B H -0.0608 -0.3532 0.6052 0.058 Uiso 1 1 calc R
C7 C 0.1173(3) -0.5164(2) 0.7606(2) 0.0350(6) Uani 1 1 d .
H7A H 0.1329 -0.5670 0.8120 0.042 Uiso 1 1 calc R
H7B H 0.1886 -0.5289 0.7224 0.042 Uiso 1 1 calc R
C8 C -0.0251(3) -0.5372(2) 0.7042(3) 0.0456(7) Uani 1 1 d .
H8A H -0.0164 -0.5492 0.6400 0.055 Uiso 1 1 calc R
H8B H -0.0665 -0.6017 0.7270 0.055 Uiso 1 1 calc R
C9 C 0.0259(3) -0.3897(3) 0.8602(2) 0.0390(6) Uani 1 1 d .
H9A H 0.0274 -0.3147 0.8815 0.047 Uiso 1 1 calc R
H9B H 0.0512 -0.4363 0.9136 0.047 Uiso 1 1 calc R
C10 C -0.1198(3) -0.4185(3) 0.8124(2) 0.0536(9) Uani 1 1 d .
H10A H -0.1532 -0.4827 0.8408 0.064 Uiso 1 1 calc R
H10B H -0.1831 -0.3587 0.8183 0.064 Uiso 1 1 calc R
H0 H -0.192(4) -0.450(3) 0.686(2) 0.047(10) Uiso 1 1 d .
Cd2 Cd 0.5000 -0.5000 0.5000 0.03663(10) Uani 1 2 d S
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'
Cd Cd -0.8075 1.2024 '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'
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
N3 Cd1 N1 102.23(10) 3_647 .
N3 Cd1 N2 165.44(10) 3_647 .
N1 Cd1 N2 90.78(9) . .
N3 Cd1 N4 87.78(10) 3_647 .
N1 Cd1 N4 169.86(9) . .
N2 Cd1 N4 79.09(9) . .
N3 Cd1 N5 83.57(9) 3_647 .
N1 Cd1 N5 85.63(8) . .
N2 Cd1 N5 91.02(8) . .
N4 Cd1 N5 93.95(8) . .
N3 Cd1 S3 96.37(7) 3_647 .
N1 Cd1 S3 86.30(7) . .
N2 Cd1 S3 90.92(7) . .
N4 Cd1 S3 94.31(7) . .
N5 Cd1 S3 171.73(5) . .
C1 S1 Cd2 95.95(9) . 2_556
C2 S2 Cd2 102.90(9) . .
C3 S3 Cd1 93.62(10) . .
C4 S4 Cd2 104.96(9) . .
C1 N1 Cd1 164.6(2) . .
C2 N2 Cd1 148.1(2) . .
C3 N3 Cd1 137.6(3) . 3_647
C4 N4 Cd1 147.8(2) . .
C7 N5 C5 109.1(2) . .
C7 N5 C9 108.2(2) . .
C5 N5 C9 108.5(2) . .
C7 N5 Cd1 109.21(15) . .
C5 N5 Cd1 108.07(15) . .
C9 N5 Cd1 113.68(16) . .
C6 N6 C8 110.3(3) . .
C6 N6 C10 109.3(3) . .
C8 N6 C10 109.4(3) . .
N1 C1 S1 178.6(3) . .
N2 C2 S2 177.1(3) . .
N3 C3 S3 179.1(3) . .
N4 C4 S4 177.9(3) . .
N5 C5 C6 111.2(2) . .
N6 C6 C5 108.1(2) . .
N5 C7 C8 110.9(2) . .
N6 C8 C7 108.4(2) . .
N5 C9 C10 110.6(2) . .
N6 C10 C9 108.6(2) . .
S1 Cd2 S1 180.0 4_655 2_546
S1 Cd2 S4 82.76(2) 4_655 .
S1 Cd2 S4 97.24(2) 2_546 .
S1 Cd2 S4 97.24(2) 4_655 3_646
S1 Cd2 S4 82.76(2) 2_546 3_646
S4 Cd2 S4 180.0 . 3_646
S1 Cd2 S2 91.60(2) 4_655 3_646
S1 Cd2 S2 88.40(2) 2_546 3_646
S4 Cd2 S2 88.90(2) . 3_646
S4 Cd2 S2 91.10(2) 3_646 3_646
S1 Cd2 S2 88.40(2) 4_655 .
S1 Cd2 S2 91.60(2) 2_546 .
S4 Cd2 S2 91.10(2) . .
S4 Cd2 S2 88.90(2) 3_646 .
S2 Cd2 S2 180.00(4) 3_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.308(3) 3_647
Cd1 N1 2.323(2) .
Cd1 N2 2.362(2) .
Cd1 N4 2.377(3) .
Cd1 N5 2.426(2) .
Cd1 S3 2.6760(8) .
S1 C1 1.652(3) .
S1 Cd2 2.6450(7) 2_556
S2 C2 1.652(3) .
S2 Cd2 2.7976(8) .
S3 C3 1.643(3) .
S4 C4 1.656(3) .
S4 Cd2 2.7631(7) .
N1 C1 1.149(3) .
N2 C2 1.148(4) .
N3 C3 1.151(4) .
N3 Cd1 2.308(3) 3_647
N4 C4 1.148(4) .
N5 C7 1.478(3) .
N5 C5 1.482(3) .
N5 C9 1.482(3) .
N6 C6 1.489(4) .
N6 C8 1.492(4) .
N6 C10 1.495(4) .
C5 C6 1.523(4) .
C7 C8 1.520(4) .
C9 C10 1.522(4) .
Cd2 S1 2.6450(7) 4_655
Cd2 S1 2.6450(7) 2_546
Cd2 S4 2.7631(7) 3_646
Cd2 S2 2.7976(8) 3_646
