#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:42:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179932 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022729.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_7022729
loop_
_publ_author_name
'Jia, Hong-Li'
'Jia, Ming-Jun'
'Li, Guang-Hua'
'Wang, Yan-Ning'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New thiocyanatocadmates templated by multi-dentate N-heterocyclic/diamine
 molecules.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6429
_journal_page_last               6439
_journal_paper_doi               10.1039/c3dt32900c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H40 Br0 Cd2 Cl0 N12 O14 S6'
_chemical_formula_weight         1089.88
_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                88.191(4)
_cell_angle_beta                 89.623(4)
_cell_angle_gamma                84.908(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7918(3)
_cell_length_b                   11.1504(7)
_cell_length_c                   12.7737(9)
_cell_measurement_temperature    293(2)
_cell_volume                     963.06(10)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4673
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.8236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2695
_reflns_number_total             2763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32900c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022729
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
Cd1 Cd -0.10949(3) 0.421083(18) 0.217706(16) 0.02610(12) Uani 1 1 d .
S1 S -0.06599(15) 0.64927(8) 0.16166(6) 0.0372(2) Uani 1 1 d .
S2 S -0.17647(13) -0.01685(8) 0.24977(7) 0.0371(2) Uani 1 1 d .
S3 S 0.27016(11) 0.33105(6) 0.38964(6) 0.02205(18) Uani 1 1 d .
N1 N 0.6903(4) 0.1178(2) 0.8776(2) 0.0284(6) Uani 1 1 d .
N2 N 0.6904(4) -0.0592(2) 0.7836(2) 0.0243(6) Uani 1 1 d .
N3 N 0.6385(4) 0.1295(2) 0.6990(2) 0.0277(6) Uani 1 1 d .
N4 N 0.7659(5) 0.2569(3) 0.5180(2) 0.0272(6) Uani 1 1 d .
H04 H 0.648(6) 0.287(3) 0.485(3) 0.035(9) Uiso 1 1 d .
H02 H 0.853(6) 0.276(3) 0.493(3) 0.024(10) Uiso 1 1 d .
N5 N -0.1685(5) 0.2317(3) 0.2674(2) 0.0423(7) Uani 1 1 d .
N6 N 0.0244(5) 0.6382(3) -0.0521(2) 0.0412(7) Uani 1 1 d .
O1 O 0.2137(3) 0.3819(2) 0.28400(17) 0.0328(5) Uani 1 1 d .
O2 O 0.4424(3) 0.3887(2) 0.42608(18) 0.0346(5) Uani 1 1 d .
O3 O 0.3214(5) 0.2016(2) 0.3852(2) 0.0520(7) Uani 1 1 d .
O4 O 0.1070(3) 0.3572(2) 0.46347(19) 0.0414(6) Uani 1 1 d .
OW1 O 0.4951(4) 0.6613(3) 0.0243(2) 0.0576(8) Uani 1 1 d .
OW2 O -0.4478(3) 0.4482(2) 0.16233(19) 0.0396(6) Uani 1 1 d .
OW3 O -0.2451(3) 0.5137(2) 0.36494(18) 0.0348(5) Uani 1 1 d .
C1 C 0.6221(5) 0.2612(3) 0.6970(3) 0.0334(7) Uani 1 1 d .
H1B H 0.6405 0.2893 0.7671 0.040 Uiso 1 1 calc R
H1C H 0.4915 0.2920 0.6733 0.040 Uiso 1 1 calc R
C2 C 0.7766(5) 0.3070(3) 0.6243(3) 0.0337(7) Uani 1 1 d .
H2B H 0.7577 0.3943 0.6188 0.040 Uiso 1 1 calc R
H2C H 0.9068 0.2849 0.6534 0.040 Uiso 1 1 calc R
C3 C 0.7773(6) 0.1237(3) 0.5241(3) 0.0396(8) Uani 1 1 d .
H3C H 0.9052 0.0922 0.5513 0.048 Uiso 1 1 calc R
H3D H 0.7633 0.0929 0.4547 0.048 Uiso 1 1 calc R
C4 C 0.6156(6) 0.0825(3) 0.5948(3) 0.0392(9) Uani 1 1 d .
H4C H 0.4873 0.1116 0.5666 0.047 Uiso 1 1 calc R
H4D H 0.6238 -0.0048 0.5990 0.047 Uiso 1 1 calc R
C5 C 0.6729(4) 0.0627(3) 0.7862(2) 0.0228(6) Uani 1 1 d .
C6 C 0.7318(5) -0.1279(3) 0.8706(3) 0.0312(7) Uani 1 1 d .
H7A H 0.7439 -0.2114 0.8670 0.037 Uiso 1 1 calc R
C7 C 0.7557(5) -0.0757(3) 0.9630(3) 0.0379(8) Uani 1 1 d .
H8A H 0.7861 -0.1209 1.0241 0.045 Uiso 1 1 calc R
C8 C 0.7323(5) 0.0494(3) 0.9619(3) 0.0351(8) Uani 1 1 d .
H9A H 0.7473 0.0874 1.0248 0.042 Uiso 1 1 calc R
C9 C -0.0110(5) 0.6402(3) 0.0362(3) 0.0274(7) Uani 1 1 d .
C10 C -0.1722(5) 0.1288(3) 0.2584(2) 0.0287(7) Uani 1 1 d .
H011 H 0.676(5) -0.091(3) 0.734(3) 0.020(9) 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'
Cd Cd -0.8075 1.2024 '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'
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
N5 Cd1 N6 91.40(11) . 2_565
N5 Cd1 OW3 96.53(10) . .
N6 Cd1 OW3 166.77(10) 2_565 .
N5 Cd1 O1 88.64(10) . .
N6 Cd1 O1 94.25(10) 2_565 .
OW3 Cd1 O1 96.51(8) . .
N5 Cd1 OW2 86.82(10) . .
N6 Cd1 OW2 88.52(10) 2_565 .
OW3 Cd1 OW2 81.38(8) . .
O1 Cd1 OW2 174.74(7) . .
N5 Cd1 S1 176.05(9) . .
N6 Cd1 S1 90.43(8) 2_565 .
OW3 Cd1 S1 81.04(6) . .
O1 Cd1 S1 94.71(6) . .
OW2 Cd1 S1 89.73(6) . .
C9 S1 Cd1 102.53(11) . .
O3 S3 O4 110.55(17) . .
O3 S3 O2 109.08(16) . .
O4 S3 O2 108.28(14) . .
O3 S3 O1 110.29(14) . .
O4 S3 O1 109.75(14) . .
O2 S3 O1 108.85(14) . .
C8 N1 C5 117.7(3) . .
C6 N2 C5 121.4(3) . .
C6 N2 H011 117(3) . .
C5 N2 H011 121(3) . .
C5 N3 C4 125.1(3) . .
C5 N3 C1 123.0(3) . .
C4 N3 C1 111.9(2) . .
C3 N4 C2 110.8(3) . .
C3 N4 H04 110(2) . .
C2 N4 H04 110(2) . .
C3 N4 H02 109(3) . .
C2 N4 H02 103(3) . .
H04 N4 H02 114(4) . .
C10 N5 Cd1 156.1(3) . .
C9 N6 Cd1 164.3(3) . 2_565
S3 O1 Cd1 126.71(13) . .
N3 C1 C2 109.8(3) . .
N3 C1 H1B 109.7 . .
C2 C1 H1B 109.7 . .
N3 C1 H1C 109.7 . .
C2 C1 H1C 109.7 . .
H1B C1 H1C 108.2 . .
N4 C2 C1 111.6(3) . .
N4 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
N4 C2 H2C 109.3 . .
C1 C2 H2C 109.3 . .
H2B C2 H2C 108.0 . .
N4 C3 C4 110.0(3) . .
N4 C3 H3C 109.7 . .
C4 C3 H3C 109.7 . .
N4 C3 H3D 109.7 . .
C4 C3 H3D 109.7 . .
H3C C3 H3D 108.2 . .
N3 C4 C3 109.0(3) . .
N3 C4 H4C 109.9 . .
C3 C4 H4C 109.9 . .
N3 C4 H4D 109.9 . .
C3 C4 H4D 109.9 . .
H4C C4 H4D 108.3 . .
N3 C5 N1 119.1(3) . .
N3 C5 N2 120.8(3) . .
N1 C5 N2 120.1(3) . .
N2 C6 C7 120.0(3) . .
N2 C6 H7A 120.0 . .
C7 C6 H7A 120.0 . .
C6 C7 C8 116.4(3) . .
C6 C7 H8A 121.8 . .
C8 C7 H8A 121.8 . .
N1 C8 C7 124.3(3) . .
N1 C8 H9A 117.9 . .
C7 C8 H9A 117.9 . .
N6 C9 S1 177.5(3) . .
N5 C10 S2 178.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.255(3) .
Cd1 N6 2.291(3) 2_565
Cd1 OW3 2.320(2) .
Cd1 O1 2.357(2) .
Cd1 OW2 2.399(2) .
Cd1 S1 2.6626(9) .
S1 C9 1.647(3) .
S2 C10 1.634(4) .
S3 O3 1.457(3) .
S3 O4 1.466(2) .
S3 O2 1.469(2) .
S3 O1 1.486(2) .
N1 C8 1.318(4) .
N1 C5 1.348(4) .
N2 C6 1.347(4) .
N2 C5 1.355(4) .
N2 H011 0.75(4) .
N3 C5 1.331(4) .
N3 C4 1.460(4) .
N3 C1 1.461(4) .
N4 C3 1.480(4) .
N4 C2 1.490(4) .
N4 H04 0.94(4) .
N4 H02 0.72(4) .
N5 C10 1.160(4) .
N6 C9 1.153(4) .
N6 Cd1 2.291(3) 2_565
C1 C2 1.509(5) .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 C4 1.511(6) .
C3 H3C 0.9700 .
C3 H3D 0.9700 .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C6 C7 1.350(5) .
C6 H7A 0.9300 .
C7 C8 1.389(5) .
C7 H8A 0.9300 .
C8 H9A 0.9300 .
