#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:55:36 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239195.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_7239195
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            'C19 H27 Br2 Cd3 N8 S6'
_chemical_formula_weight         1056.87
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 113.306(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.015(2)
_cell_length_b                   5.9167(3)
_cell_length_c                   21.7640(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3313.2(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8841
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.723
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0350
_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)+(0.0327P)²+12.9771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2446
_reflns_number_total             2898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43421d.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239195
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.5000 0.5000 0.5000 0.03772(15) Uani 1 2 d S
Cd2 Cd 0.651107(15) 0.72825(6) 0.55930(2) 0.04087(14) Uani 1 1 d .
Br1 Br 0.73189(2) 0.66056(10) 0.67503(3) 0.05551(18) Uani 1 1 d .
S1 S 0.41247(5) 0.53330(19) 0.38716(6) 0.0365(3) Uani 1 1 d .
S2 S 0.55643(5) 0.75149(18) 0.44376(6) 0.0364(3) Uani 1 1 d .
S3 S 0.70416(6) 0.9788(2) 0.50442(8) 0.0504(4) Uani 1 1 d .
N1 N 0.37894(17) 0.9698(7) 0.4019(2) 0.0414(10) Uani 1 1 d .
N2 N 0.51950(17) 1.1855(7) 0.4544(2) 0.0388(10) Uani 1 1 d .
N3 N 0.66281(19) 1.4051(7) 0.5111(2) 0.0481(11) Uani 1 1 d .
N4 N 0.2875(2) 0.3328(9) 0.1745(3) 0.0793(17) Uani 1 1 d .
H4A H 0.2726 0.4160 0.1377 0.080 Uiso 1 1 calc .
H4B H 0.2924 0.4169 0.2104 0.080 Uiso 1 1 calc .
H4C H 0.2671 0.2162 0.1732 0.080 Uiso 1 1 calc .
C1 C 0.39283(18) 0.7906(8) 0.3964(2) 0.0328(10) Uani 1 1 d .
C2 C 0.53451(18) 1.0063(7) 0.4504(2) 0.0313(10) Uani 1 1 d .
C3 C 0.67941(19) 1.2289(8) 0.5085(2) 0.0359(11) Uani 1 1 d .
C4 C 0.4522(3) 0.2041(14) 0.2432(4) 0.079(2) Uani 1 1 d .
H4CA H 0.4602 0.3017 0.2824 0.095 Uiso 1 1 calc R
C5 C 0.4151(3) 0.0200(13) 0.2444(5) 0.103(3) Uani 1 1 d .
H5A H 0.4093 -0.0827 0.2074 0.124 Uiso 1 1 calc R
H5B H 0.4308 -0.0654 0.2856 0.124 Uiso 1 1 calc R
C6 C 0.3646(3) 0.1102(11) 0.2395(3) 0.071(2) Uani 1 1 d .
H6A H 0.3698 0.2032 0.2784 0.085 Uiso 1 1 calc R
H6B H 0.3420 -0.0142 0.2393 0.085 Uiso 1 1 calc R
C7 C 0.3393(2) 0.2465(9) 0.1781(3) 0.0480(13) Uani 1 1 d .
H7A H 0.3328 0.1474 0.1396 0.058 Uiso 1 1 calc R
C8 C 0.3745(3) 0.4356(11) 0.1750(4) 0.0659(17) Uani 1 1 d .
H8A H 0.3577 0.5184 0.1335 0.079 Uiso 1 1 calc R
H8B H 0.3803 0.5394 0.2118 0.079 Uiso 1 1 calc R
C9 C 0.4257(3) 0.3454(15) 0.1790(4) 0.088(2) Uani 1 1 d .
H9A H 0.4481 0.4701 0.1788 0.105 Uiso 1 1 calc R
H9B H 0.4202 0.2520 0.1401 0.105 Uiso 1 1 calc R
C10 C 0.5000 0.072(3) 0.2500 0.113(4) 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'
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'
Br Br -0.2901 2.4595 '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(19) 1_545 5_676
N2 Cd1 S1 87.20(11) 1_545 .
N2 Cd1 S1 92.80(11) 5_676 .
N2 Cd1 S1 92.80(11) 1_545 5_666
N2 Cd1 S1 87.20(11) 5_676 5_666
S1 Cd1 S1 180.00(5) . 5_666
N2 Cd1 S2 88.22(11) 1_545 .
N2 Cd1 S2 91.78(11) 5_676 .
S1 Cd1 S2 91.74(4) . .
S1 Cd1 S2 88.26(4) 5_666 .
N2 Cd1 S2 91.78(11) 1_545 5_666
N2 Cd1 S2 88.22(11) 5_676 5_666
S1 Cd1 S2 88.26(4) . 5_666
S1 Cd1 S2 91.74(4) 5_666 5_666
S2 Cd1 S2 180.00(4) . 5_666
N3 Cd2 N1 167.65(17) 1_545 5_676
N3 Cd2 Br1 94.97(12) 1_545 .
N1 Cd2 Br1 93.89(11) 5_676 .
N3 Cd2 S3 93.02(12) 1_545 .
N1 Cd2 S3 94.73(11) 5_676 .
Br1 Cd2 S3 95.20(4) . .
N3 Cd2 S2 83.48(13) 1_545 .
N1 Cd2 S2 86.42(11) 5_676 .
Br1 Cd2 S2 170.92(3) . .
S3 Cd2 S2 93.82(5) . .
N3 Cd2 S1 87.74(12) 1_545 5_666
N1 Cd2 S1 83.96(11) 5_676 5_666
Br1 Cd2 S1 88.13(3) . 5_666
S3 Cd2 S1 176.51(4) . 5_666
S2 Cd2 S1 82.88(4) . 5_666
C1 S1 Cd1 100.48(17) . .
C1 S1 Cd2 98.87(17) . 5_666
Cd1 S1 Cd2 94.35(4) . 5_666
C2 S2 Cd1 98.82(17) . .
C2 S2 Cd2 102.39(17) . .
Cd1 S2 Cd2 94.50(4) . .
C3 S3 Cd2 98.79(18) . .
C1 N1 Cd2 162.1(4) . 5_676
C2 N2 Cd1 159.9(4) . 1_565
C3 N3 Cd2 157.1(4) . 1_565
N1 C1 S1 179.1(4) . .
N2 C2 S2 178.9(4) . .
N3 C3 S3 178.8(5) . .
C10 C4 C5 102.5(8) . .
C10 C4 C9 117.3(6) . .
C5 C4 C9 108.5(6) . .
C6 C5 C4 112.6(7) . .
C5 C6 C7 111.4(6) . .
C6 C7 C8 111.0(5) . .
C6 C7 N4 109.7(6) . .
C8 C7 N4 112.2(5) . .
C9 C8 C7 111.1(6) . .
C8 C9 C4 110.5(6) . .
C4 C10 C4 117.7(12) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.275(4) 1_545
Cd1 N2 2.275(4) 5_676
Cd1 S1 2.7052(13) .
Cd1 S1 2.7052(13) 5_666
Cd1 S2 2.7826(13) .
Cd1 S2 2.7826(13) 5_666
Cd2 N3 2.267(4) 1_545
Cd2 N1 2.275(4) 5_676
Cd2 Br1 2.6676(8) .
Cd2 S3 2.6906(14) .
Cd2 S2 2.8461(14) .
Cd2 S1 2.9268(14) 5_666
S1 C1 1.658(5) .
S1 Cd2 2.9268(14) 5_666
S2 C2 1.656(4) .
S3 C3 1.651(5) .
N1 C1 1.152(6) .
N1 Cd2 2.275(4) 5_676
N2 C2 1.156(6) .
N2 Cd1 2.275(4) 1_565
N3 C3 1.152(6) .
N3 Cd2 2.267(4) 1_565
N4 C7 1.511(8) .
C4 C10 1.506(10) .
C4 C5 1.513(10) .
C4 C9 1.544(11) .
C5 C6 1.476(11) .
C6 C7 1.479(8) .
C7 C8 1.509(8) .
C8 C9 1.501(10) .
C10 C4 1.506(11) 2_655
