#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200547.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_7200547
loop_
_publ_author_name
'Yu, Jie-Hui'
'Wang, Xu-Mei'
'Ye, Ling'
'Hou, Qin'
'Yang, Qing-Feng'
'Xu, Ji-Qing'
_publ_section_title
;
 Organically templated chained chlorocadmates and cadmium-chloro
 thiocyanates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1037
_journal_paper_doi               10.1039/b817781c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C14 H30 Cd3 Cl8 N6 O S2'
_chemical_formula_weight         983.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.89(3)
_cell_angle_beta                 96.41(3)
_cell_angle_gamma                102.12(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3087(17)
_cell_length_b                   13.661(3)
_cell_length_c                   15.298(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1514.2(8)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14892
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0296P)²+5.2667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                5896
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817781c.txt
_cod_data_source_block           4
_cod_original_cell_volume        1514.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.35631(4) 0.66480(3) 0.42267(2) 0.02755(8) Uani 1 1 d . . .
Cd2 Cd -0.45640(4) 0.54353(3) 0.13544(2) 0.03134(9) Uani 1 1 d . . .
Cd3 Cd -0.40263(4) 0.83294(3) 0.05066(2) 0.02947(9) Uani 1 1 d . . .
Cl1 Cl -0.35508(14) 0.85907(9) 0.44325(8) 0.0321(2) Uani 1 1 d . . .
Cl2 Cl -0.62522(13) 0.58846(9) 0.27555(8) 0.0282(2) Uani 1 1 d . . .
Cl3 Cl -0.19678(13) 0.59824(9) 0.27339(7) 0.0279(2) Uani 1 1 d . . .
Cl4 Cl -0.38543(14) 0.76617(9) 0.17942(8) 0.0311(2) Uani 1 1 d . . .
Cl5 Cl -0.72056(17) 0.49258(13) 0.00025(9) 0.0471(3) Uani 1 1 d . . .
Cl6 Cl -0.47805(16) 0.67212(9) -0.11401(9) 0.0369(3) Uani 1 1 d . . .
Cl7 Cl -0.60723(16) 0.93989(11) 0.08006(9) 0.0403(3) Uani 1 1 d . . .
Cl8 Cl -0.11064(14) 0.93732(9) 0.06973(9) 0.0320(2) Uani 1 1 d . . .
S1 S 0.1716(2) 0.92682(14) 0.64535(13) 0.0560(4) Uani 1 1 d . . .
S2 S -0.47960(19) 0.28636(11) 0.42140(11) 0.0424(3) Uani 1 1 d . . .
N1 N -0.0560(5) 0.1934(3) 0.1291(3) 0.0336(9) Uani 1 1 d . . .
N2 N 0.0093(5) 0.3863(3) 0.2595(3) 0.0325(8) Uani 1 1 d . . .
N3 N 0.0586(5) -0.1010(3) 0.2815(3) 0.0270(8) Uani 1 1 d . . .
N4 N 0.3044(5) -0.1711(3) 0.3038(3) 0.0285(8) Uani 1 1 d . . .
N5 N -0.0802(5) 0.7422(4) 0.5338(3) 0.0287(8) Uani 1 1 d . . .
N6 N -0.3936(6) 0.4910(4) 0.4131(3) 0.0416(10) Uani 1 1 d . . .
C1 C -0.0273(7) 0.2725(4) 0.0841(4) 0.0389(11) Uani 1 1 d . . .
H1A H -0.1200 0.2499 0.0291 0.047 Uiso 1 1 calc R . .
H1B H 0.0762 0.2727 0.0604 0.047 Uiso 1 1 calc R . .
C2 C -0.0152(6) 0.3884(4) 0.1620(3) 0.0338(10) Uani 1 1 d . . .
H2A H 0.0791 0.4430 0.1607 0.041 Uiso 1 1 calc R . .
H2B H -0.1177 0.4086 0.1499 0.041 Uiso 1 1 calc R . .
C3 C -0.1998(6) 0.2043(4) 0.1790(4) 0.0416(12) Uani 1 1 d . . .
H3A H -0.2269 0.1461 0.2003 0.050 Uiso 1 1 calc R . .
H3B H -0.2987 0.1970 0.1341 0.050 Uiso 1 1 calc R . .
C4 C -0.1496(6) 0.3182(5) 0.2669(4) 0.0392(11) Uani 1 1 d . . .
H4A H -0.2383 0.3545 0.2674 0.047 Uiso 1 1 calc R . .
H4B H -0.1318 0.3102 0.3271 0.047 Uiso 1 1 calc R . .
C5 C 0.0997(6) 0.2163(4) 0.2020(4) 0.0383(11) Uani 1 1 d . . .
H5B H 0.1894 0.1975 0.1686 0.046 Uiso 1 1 calc R . .
H5C H 0.0771 0.1714 0.2371 0.046 Uiso 1 1 calc R . .
C6 C 0.1524(6) 0.3392(4) 0.2731(4) 0.0356(10) Uani 1 1 d . . .
H6A H 0.1783 0.3485 0.3399 0.043 Uiso 1 1 calc R . .
H6B H 0.2524 0.3778 0.2604 0.043 Uiso 1 1 calc R . .
C7 C 0.1987(6) -0.2436(4) 0.2031(3) 0.0357(11) Uani 1 1 d . . .
H7A H 0.1705 -0.3211 0.1914 0.043 Uiso 1 1 calc R . .
H7B H 0.2604 -0.2361 0.1549 0.043 Uiso 1 1 calc R . .
C8 C 0.0390(6) -0.2080(4) 0.1941(3) 0.0324(10) Uani 1 1 d . . .
H8A H 0.0200 -0.1982 0.1348 0.039 Uiso 1 1 calc R . .
H8B H -0.0572 -0.2649 0.1905 0.039 Uiso 1 1 calc R . .
C9 C 0.0652(6) -0.1193(4) 0.3717(3) 0.0317(10) Uani 1 1 d . . .
H9A H -0.0426 -0.1664 0.3684 0.038 Uiso 1 1 calc R . .
H9B H 0.0890 -0.0486 0.4293 0.038 Uiso 1 1 calc R . .
C10 C 0.2035(7) -0.1751(5) 0.3782(4) 0.0393(11) Uani 1 1 d . . .
H10A H 0.2758 -0.1364 0.4434 0.047 Uiso 1 1 calc R . .
H10B H 0.1541 -0.2519 0.3652 0.047 Uiso 1 1 calc R . .
C11 C 0.2152(6) -0.0154(4) 0.2931(4) 0.0338(10) Uani 1 1 d . . .
H11A H 0.2207 0.0562 0.3456 0.041 Uiso 1 1 calc R . .
H11B H 0.2152 -0.0071 0.2330 0.041 Uiso 1 1 calc R . .
C12 C 0.3666(6) -0.0543(4) 0.3168(4) 0.0312(10) Uani 1 1 d . . .
H12A H 0.4422 -0.0513 0.2735 0.037 Uiso 1 1 calc R . .
H12B H 0.4281 -0.0060 0.3838 0.037 Uiso 1 1 calc R . .
C13 C 0.0073(9) 0.8077(7) 0.5727(5) 0.0531(17) Uani 1 1 d . . .
C14 C -0.4311(6) 0.4068(4) 0.4162(3) 0.0291(9) Uani 1 1 d . . .
OW1 O 0.0870(8) 0.5654(5) 0.4328(4) 0.0713(18) Uani 1 1 d . . .
H33 H 0.039(7) 0.454(5) 0.304(4) 0.044(16) Uiso 1 1 d . . .
H32 H -0.081(7) 0.128(5) 0.081(4) 0.045(16) Uiso 1 1 d . . .
H31 H -0.008(6) -0.072(4) 0.280(4) 0.026(13) Uiso 1 1 d . . .
H30 H 0.388(7) -0.200(5) 0.311(4) 0.044(16) Uiso 1 1 d . . .
H51 H 0.162(13) 0.604(8) 0.458(8) 0.10(4) Uiso 1 1 d . . .
H50 H 0.008(12) 0.579(8) 0.448(7) 0.09(3) 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N6 Cd1 N5 94.82(17) . . ?
N6 Cd1 Cl1 171.34(11) . . ?
N5 Cd1 Cl1 89.63(11) . . ?
N6 Cd1 Cl2 90.22(13) . . ?
N5 Cd1 Cl2 168.45(10) . . ?
Cl1 Cd1 Cl2 86.79(5) . . ?
N6 Cd1 Cl3 86.47(11) . . ?
N5 Cd1 Cl3 87.58(10) . . ?
Cl1 Cd1 Cl3 101.16(5) . . ?
Cl2 Cd1 Cl3 82.35(4) . . ?
N6 Cd1 S2 87.79(11) . 2_466 ?
N5 Cd1 S2 91.83(10) . 2_466 ?
Cl1 Cd1 S2 84.65(5) . 2_466 ?
Cl2 Cd1 S2 98.75(5) . 2_466 ?
Cl3 Cd1 S2 174.15(4) . 2_466 ?
Cl3 Cd2 Cl5 178.42(4) . . ?
Cl3 Cd2 Cl5 93.23(4) . 2_465 ?
Cl5 Cd2 Cl5 88.07(5) . 2_465 ?
Cl3 Cd2 Cl2 85.45(4) . . ?
Cl5 Cd2 Cl2 93.23(4) . . ?
Cl5 Cd2 Cl2 177.55(4) 2_465 . ?
Cl3 Cd2 Cl4 86.84(5) . . ?
Cl5 Cd2 Cl4 92.23(6) . . ?
Cl5 Cd2 Cl4 91.52(5) 2_465 . ?
Cl2 Cd2 Cl4 86.36(4) . . ?
Cl3 Cd2 Cl6 88.59(5) . 2_465 ?
Cl5 Cd2 Cl6 92.23(6) . 2_465 ?
Cl5 Cd2 Cl6 93.40(5) 2_465 2_465 ?
Cl2 Cd2 Cl6 88.63(5) . 2_465 ?
Cl4 Cd2 Cl6 173.47(4) . 2_465 ?
Cl7 Cd3 Cl8 116.22(5) . . ?
Cl7 Cd3 Cl6 113.72(5) . . ?
Cl8 Cd3 Cl6 105.83(6) . . ?
Cl7 Cd3 Cl4 106.26(5) . . ?
Cl8 Cd3 Cl4 104.44(5) . . ?
Cl6 Cd3 Cl4 109.93(4) . . ?
Cd2 Cl2 Cd1 95.74(4) . . ?
Cd2 Cl3 Cd1 96.00(4) . . ?
Cd3 Cl4 Cd2 122.40(5) . . ?
Cd2 Cl5 Cd2 91.93(5) . 2_465 ?
Cd3 Cl6 Cd2 121.09(5) . 2_465 ?
C14 S2 Cd1 101.45(16) . 2_466 ?
C3 N1 C1 110.8(4) . . ?
C3 N1 C5 109.3(4) . . ?
C1 N1 C5 109.9(4) . . ?
C4 N2 C2 109.4(4) . . ?
C4 N2 C6 110.1(4) . . ?
C2 N2 C6 110.8(4) . . ?
C8 N3 C11 110.6(4) . . ?
C8 N3 C9 110.0(4) . . ?
C11 N3 C9 109.8(4) . . ?
C7 N4 C12 109.8(4) . . ?
C7 N4 C10 109.9(4) . . ?
C12 N4 C10 110.6(4) . . ?
C13 N5 Cd1 144.9(5) . . ?
C14 N6 Cd1 169.5(4) . . ?
N1 C1 C2 108.1(4) . . ?
N2 C2 C1 107.9(4) . . ?
N1 C3 C4 108.5(4) . . ?
N2 C4 C3 108.1(4) . . ?
N1 C5 C6 108.3(4) . . ?
N2 C6 C5 108.1(4) . . ?
N4 C7 C8 108.5(4) . . ?
N3 C8 C7 108.6(4) . . ?
N3 C9 C10 108.4(3) . . ?
N4 C10 C9 108.2(4) . . ?
N3 C11 C12 108.0(4) . . ?
N4 C12 C11 108.7(4) . . ?
N5 C13 S1 178.6(6) . . ?
N6 C14 S2 178.5(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N6 2.270(4) . ?
Cd1 N5 2.435(4) . ?
Cd1 Cl1 2.5404(13) . ?
Cd1 Cl2 2.6728(16) . ?
Cd1 Cl3 2.7017(14) . ?
Cd1 S2 2.7952(16) 2_466 ?
Cd2 Cl3 2.5875(15) . ?
Cd2 Cl5 2.5998(17) . ?
Cd2 Cl5 2.6212(15) 2_465 ?
Cd2 Cl2 2.6278(13) . ?
Cd2 Cl4 2.7482(14) . ?
Cd2 Cl6 2.7545(14) 2_465 ?
Cd3 Cl7 2.4306(14) . ?
Cd3 Cl8 2.4611(14) . ?
Cd3 Cl6 2.4804(17) . ?
Cd3 Cl4 2.4860(12) . ?
Cl5 Cd2 2.6211(15) 2_465 ?
Cl6 Cd2 2.7545(14) 2_465 ?
S1 C13 1.736(9) . ?
S2 C14 1.647(5) . ?
S2 Cd1 2.7952(16) 2_466 ?
N1 C3 1.489(6) . ?
N1 C1 1.494(6) . ?
N1 C5 1.496(7) . ?
N2 C4 1.492(6) . ?
N2 C2 1.494(6) . ?
N2 C6 1.499(6) . ?
N3 C8 1.490(6) . ?
N3 C11 1.495(6) . ?
N3 C9 1.497(6) . ?
N4 C7 1.491(6) . ?
N4 C12 1.492(6) . ?
N4 C10 1.498(6) . ?
N5 C13 0.939(8) . ?
N6 C14 1.148(6) . ?
C1 C2 1.522(6) . ?
C3 C4 1.520(7) . ?
C5 C6 1.516(7) . ?
C7 C8 1.517(6) . ?
C9 C10 1.522(7) . ?
C11 C12 1.527(7) . ?
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 H31 S1 0.75(5) 2.59(5) 3.287(4) 155(5) 2_566
N4 H30 Cl1 0.89(6) 2.51(6) 3.190(4) 134(5) 1_645
N2 H33 OW1 0.85(6) 1.88(6) 2.671(6) 154(6) .
N1 H32 Cl8 0.86(6) 2.49(6) 3.152(4) 134(5) 1_545
