#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:55:36 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239198.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_7239198
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            'C12 H18 Br0 Cd Cl0 N6 O2 S0 Se4'
_chemical_formula_weight         706.56
_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                 102.636(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0628(16)
_cell_length_b                   4.7489(3)
_cell_length_c                   19.1950(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2140.3(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5760
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.840
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.921
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0481
_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)+(0.0859P)²+4.1233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                1718
_reflns_number_total             1899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43421d.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239198
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 1.0000 0.87600(14) 0.2500 0.0344(2) Uani 1 2 d S
Se1 Se 0.96312(3) 0.56007(14) 0.34675(3) 0.0375(2) Uani 1 1 d .
Se2 Se 1.08629(3) 1.18434(14) 0.31927(3) 0.0403(3) Uani 1 1 d .
C1 C 1.0173(3) 0.6616(16) 0.4251(4) 0.0456(17) Uani 1 1 d .
C2 C 1.1397(3) 0.9762(17) 0.2866(4) 0.0455(17) Uani 1 1 d .
C3 C 0.8338(3) 0.8875(15) 0.4575(4) 0.0469(16) Uani 1 1 d .
H3A H 0.8597 0.8139 0.4995 0.056 Uiso 1 1 calc R
H3B H 0.8145 0.7293 0.4306 0.056 Uiso 1 1 calc R
C4 C 0.7906(3) 1.0743(11) 0.4802(3) 0.0343(13) Uani 1 1 d .
C5 C 0.8056(3) 1.2530(15) 0.5387(4) 0.0402(14) Uani 1 1 d .
H5A H 0.8430 1.2551 0.5651 0.048 Uiso 1 1 calc R
C6 C 0.7660(3) 1.4257(13) 0.5579(3) 0.0373(14) Uani 1 1 d .
H6A H 0.7769 1.5450 0.5969 0.045 Uiso 1 1 calc R
N1 N 1.0524(3) 0.7109(19) 0.4751(4) 0.074(2) Uani 1 1 d .
N2 N 1.1731(3) 0.8441(19) 0.2668(4) 0.071(2) Uani 1 1 d .
N3 N 0.8672(2) 1.0431(12) 0.4124(3) 0.0410(13) Uani 1 1 d .
H3C H 0.8923 0.9270 0.3998 0.080 Uiso 1 1 calc .
H3D H 0.8855 1.1864 0.4372 0.080 Uiso 1 1 calc .
H3E H 0.8436 1.1083 0.3734 0.080 Uiso 1 1 calc .
OW1 O 0.2958(2) 0.0784(13) 0.8227(3) 0.0638(16) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0232(4) 0.0483(4) 0.0324(4) 0.000 0.0075(3) 0.000
Se1 0.0314(4) 0.0481(4) 0.0339(4) 0.0000(2) 0.0087(3) -0.0076(3)
Se2 0.0322(4) 0.0427(4) 0.0435(4) -0.0017(3) 0.0025(3) -0.0024(3)
C1 0.032(4) 0.066(4) 0.041(4) 0.002(3) 0.013(3) -0.012(3)
C2 0.026(3) 0.064(4) 0.044(4) 0.005(3) 0.003(3) -0.010(3)
C3 0.043(4) 0.042(3) 0.059(4) 0.004(3) 0.018(3) 0.007(3)
C4 0.039(4) 0.027(3) 0.038(3) 0.004(2) 0.012(3) 0.000(2)
C5 0.031(3) 0.052(4) 0.036(3) 0.006(3) 0.004(3) -0.001(3)
C6 0.037(4) 0.039(3) 0.036(3) -0.004(2) 0.008(3) -0.007(3)
N1 0.060(5) 0.113(6) 0.046(4) 0.004(4) 0.004(4) -0.036(5)
N2 0.032(3) 0.101(6) 0.081(5) -0.010(4) 0.015(3) 0.010(4)
N3 0.035(3) 0.052(3) 0.037(3) -0.005(2) 0.010(2) 0.004(2)
OW1 0.044(3) 0.081(4) 0.063(4) -0.015(3) 0.004(3) 0.004(3)
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'
Se Se -0.0929 2.2259 '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
Se2 Cd1 Se2 112.88(4) . 2_755
Se2 Cd1 Se1 108.34(2) . 2_755
Se2 Cd1 Se1 107.65(2) 2_755 2_755
Se2 Cd1 Se1 107.65(2) . .
Se2 Cd1 Se1 108.34(2) 2_755 .
Se1 Cd1 Se1 112.05(4) 2_755 .
C1 Se1 Cd1 97.9(2) . .
C2 Se2 Cd1 93.5(2) . .
N1 C1 Se1 176.3(8) . .
N2 C2 Se2 179.2(8) . .
N3 C3 C4 111.7(5) . .
C5 C4 C6 118.3(6) . 7_676
C5 C4 C3 121.4(6) . .
C6 C4 C3 120.3(6) 7_676 .
C6 C5 C4 120.6(6) . .
C5 C6 C4 121.1(6) . 7_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Se2 2.6487(7) .
Cd1 Se2 2.6487(7) 2_755
Cd1 Se1 2.6848(7) 2_755
Cd1 Se1 2.6848(7) .
Se1 C1 1.826(7) .
Se2 C2 1.838(8) .
C1 N1 1.155(9) .
C2 N2 1.148(11) .
C3 N3 1.498(10) .
C3 C4 1.502(9) .
C4 C5 1.391(10) .
C4 C6 1.398(10) 7_676
C5 C6 1.368(10) .
C6 C4 1.398(10) 7_676
