#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:42:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179932 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022732.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_7022732
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            'C12 H14 Cd2 N6 O4 S5'
_chemical_formula_weight         691.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 115.730(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6880(16)
_cell_length_b                   5.8675(3)
_cell_length_c                   19.9244(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2178.8(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5839
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1931
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0241
_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)+(0.0281P)²+1.6083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                1643
_reflns_number_total             1931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32900c.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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      c2/C
_cod_database_code               7022732
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.550477(13) 0.87581(4) -0.111638(12) 0.03488(11) Uani 1 1 d . . .
S1 S -0.67189(5) 0.63617(14) -0.18914(5) 0.0445(2) Uani 1 1 d . A .
S2 S -0.42724(4) 1.12182(12) -0.01709(5) 0.03525(19) Uani 1 1 d . . .
S3 S -0.5000 0.98963(18) -0.2500 0.0440(3) Uani 1 2 d S . .
N1 N -0.61614(15) 0.1976(5) -0.14705(18) 0.0476(8) Uani 1 1 d . . .
N2 N -0.47767(15) 1.5605(4) -0.06951(16) 0.0393(7) Uani 1 1 d . . .
N3 N -0.38941(15) 1.5168(5) -0.17489(16) 0.0465(7) Uani 1 1 d . . .
H3A H -0.4108 1.4146 -0.2108 0.080 Uiso 1 1 calc . . .
H3B H -0.3793 1.6409 -0.1942 0.080 Uiso 1 1 calc . . .
H3C H -0.4185 1.5537 -0.1543 0.080 Uiso 1 1 calc . . .
C1 C -0.63863(17) 0.3765(5) -0.16395(19) 0.0356(7) Uani 1 1 d . . .
C2 C -0.45797(17) 1.3818(5) -0.04755(18) 0.0331(7) Uani 1 1 d . . .
C3 C -0.25325(17) 1.7822(6) -0.06992(19) 0.0430(8) Uani 1 1 d . . .
H3 H -0.2553 1.8057 -0.1170 0.080 Uiso 1 1 calc . . .
C4 C -0.28411(15) 1.5881(5) -0.05583(18) 0.0344(7) Uani 1 1 d . . .
C5 C -0.28045(17) 1.5600(6) 0.01407(19) 0.0422(8) Uani 1 1 d . . .
H5 H -0.3012 1.4316 0.0241 0.080 Uiso 1 1 calc . . .
C6 C -0.32214(18) 1.4190(5) -0.1173(2) 0.0431(8) Uani 1 1 d . . .
H6A H -0.2909 1.3756 -0.1399 0.080 Uiso 1 1 calc . . .
H6B H -0.3332 1.2829 -0.0966 0.080 Uiso 1 1 calc . . .
O1 O -0.5143(5) 0.8367(12) -0.2017(4) 0.0399(17) Uani 0.50 1 d P A 1
O2 O -0.5000 1.225(3) -0.2500 0.041(7) Uani 0.50 2 d SP A 1
O3 O -0.4221(9) 0.961(3) -0.1758(8) 0.047(5) Uani 0.25 1 d P A 1
O4 O -0.5515(7) 0.917(2) -0.2271(7) 0.040(3) Uani 0.25 1 d P . 2
O5 O -0.5093(16) 1.229(2) -0.2277(15) 0.021(4) Uani 0.25 1 d PU . 2
O6 O -0.4830(8) 0.917(3) -0.1792(7) 0.039(3) Uani 0.25 1 d P A 2
O7 O -0.4113(8) 0.971(3) -0.2064(8) 0.043(3) Uani 0.25 1 d P . 2
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'
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
O1 Cd1 N1 101.6(2) . 1_565
O1 Cd1 N2 79.4(2) . 1_545
N1 Cd1 N2 176.29(10) 1_565 1_545
O1 Cd1 O4 21.6(3) . .
N1 Cd1 O4 81.8(4) 1_565 .
N2 Cd1 O4 99.7(4) 1_545 .
O1 Cd1 O6 19.2(3) . .
N1 Cd1 O6 99.4(3) 1_565 .
N2 Cd1 O6 80.3(3) 1_545 .
O4 Cd1 O6 33.1(4) . .
O1 Cd1 S1 92.3(2) . .
N1 Cd1 S1 88.43(7) 1_565 .
N2 Cd1 S1 95.11(7) 1_545 .
O4 Cd1 S1 83.1(3) . .
O6 Cd1 S1 111.4(4) . .
O1 Cd1 S2 169.3(2) . 5_475
N1 Cd1 S2 88.05(8) 1_565 5_475
N2 Cd1 S2 90.68(7) 1_545 5_475
O4 Cd1 S2 169.0(4) . 5_475
O6 Cd1 S2 155.0(4) . 5_475
S1 Cd1 S2 92.54(3) . 5_475
O1 Cd1 S2 93.9(2) . .
N1 Cd1 S2 91.58(8) 1_565 .
N2 Cd1 S2 84.78(7) 1_545 .
O4 Cd1 S2 103.2(3) . .
O6 Cd1 S2 74.9(4) . .
S1 Cd1 S2 173.68(3) . .
S2 Cd1 S2 81.14(3) 5_475 .
C1 S1 Cd1 98.31(11) . .
C2 S2 Cd1 98.11(12) . 5_475
C2 S2 Cd1 97.71(11) . .
Cd1 S2 Cd1 98.86(3) 5_475 .
O6 S3 O6 143.5(13) 2_454 .
O6 S3 O2 108.3(6) 2_454 .
O6 S3 O2 108.3(6) . .
O6 S3 O4 110.5(8) 2_454 .
O6 S3 O4 57.1(7) . .
O2 S3 O4 107.9(5) . .
O6 S3 O4 57.1(7) 2_454 2_454
O6 S3 O4 110.5(8) . 2_454
O2 S3 O4 107.9(5) . 2_454
O4 S3 O4 144.2(10) . 2_454
O6 S3 O1 117.4(6) 2_454 .
O6 S3 O1 31.6(5) . .
O2 S3 O1 128.6(3) . .
O4 S3 O1 35.1(5) . .
O4 S3 O1 115.8(5) 2_454 .
O6 S3 O1 31.6(5) 2_454 2_454
O6 S3 O1 117.4(6) . 2_454
O2 S3 O1 128.6(3) . 2_454
O4 S3 O1 115.8(5) . 2_454
O4 S3 O1 35.1(5) 2_454 2_454
O1 S3 O1 102.7(6) . 2_454
O6 S3 O5 125.9(12) 2_454 .
O6 S3 O5 89.8(11) . .
O2 S3 O5 21.6(7) . .
O4 S3 O5 88.7(9) . .
O4 S3 O5 126.5(10) 2_454 .
O1 S3 O5 107.1(8) . .
O1 S3 O5 150.1(8) 2_454 .
O6 S3 O5 89.8(11) 2_454 2_454
O6 S3 O5 125.9(12) . 2_454
O2 S3 O5 21.6(7) . 2_454
O4 S3 O5 126.5(10) . 2_454
O4 S3 O5 88.7(9) 2_454 2_454
O1 S3 O5 150.1(8) . 2_454
O1 S3 O5 107.1(8) 2_454 2_454
O5 S3 O5 43.1(15) . 2_454
O6 S3 O3 127.2(7) 2_454 .
O6 S3 O3 48.1(7) . .
O2 S3 O3 95.8(5) . .
O4 S3 O3 105.2(7) . .
O4 S3 O3 71.1(7) 2_454 .
O1 S3 O3 75.0(6) . .
O1 S3 O3 97.5(6) 2_454 .
O5 S3 O3 91.8(13) . .
O5 S3 O3 99.1(13) 2_454 .
O6 S3 O3 48.1(7) 2_454 2_454
O6 S3 O3 127.2(7) . 2_454
O2 S3 O3 95.8(5) . 2_454
O4 S3 O3 71.1(7) . 2_454
O4 S3 O3 105.2(7) 2_454 2_454
O1 S3 O3 97.5(6) . 2_454
O1 S3 O3 75.0(6) 2_454 2_454
O5 S3 O3 99.1(13) . 2_454
O5 S3 O3 91.8(13) 2_454 2_454
O3 S3 O3 168.3(11) . 2_454
O6 S3 O7 104.5(7) 2_454 .
O6 S3 O7 73.0(6) . .
O2 S3 O7 93.8(5) . .
O4 S3 O7 129.5(7) . .
O4 S3 O7 47.4(7) 2_454 .
O1 S3 O7 96.4(5) . .
O1 S3 O7 78.9(6) 2_454 .
O5 S3 O7 99.3(13) . .
O5 S3 O7 87.8(13) 2_454 .
O3 S3 O7 25.7(5) . .
O3 S3 O7 152.6(5) 2_454 .
C1 N1 Cd1 168.2(3) . 1_545
C2 N2 Cd1 161.2(3) . 1_565
C6 N3 H3A 109.5 . .
C6 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C6 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
N1 C1 S1 179.6(4) . .
N2 C2 S2 177.9(3) . .
C5 C3 C4 120.1(3) 7_485 .
C5 C3 H3 120.0 7_485 .
C4 C3 H3 120.0 . .
C5 C4 C3 118.4(3) . .
C5 C4 C6 121.7(3) . .
C3 C4 C6 119.9(3) . .
C4 C5 C3 121.6(3) . 7_485
C4 C5 H5 119.2 . .
C3 C5 H5 119.2 7_485 .
N3 C6 C4 111.0(3) . .
N3 C6 H6A 109.4 . .
C4 C6 H6A 109.4 . .
N3 C6 H6B 109.4 . .
C4 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
S3 O1 Cd1 135.3(4) . .
O7 O4 O6 137.6(12) 2_454 .
O7 O4 S3 77.4(9) 2_454 .
O6 O4 S3 60.3(7) . .
O7 O4 Cd1 145.0(13) 2_454 .
O6 O4 Cd1 74.8(8) . .
S3 O4 Cd1 132.9(8) . .
O5 O5 S3 68.4(7) 2_454 .
O4 O6 S3 62.6(7) . .
O4 O6 O7 123.0(10) . .
S3 O6 O7 60.9(6) . .
O4 O6 Cd1 72.1(8) . .
S3 O6 Cd1 132.6(8) . .
O7 O6 Cd1 164.0(10) . .
O4 O7 S3 55.2(8) 2_454 .
O4 O7 O6 93.7(10) 2_454 .
S3 O7 O6 46.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.236(7) .
Cd1 N1 2.253(3) 1_565
Cd1 N2 2.302(3) 1_545
Cd1 O4 2.303(12) .
Cd1 O6 2.335(12) .
Cd1 S1 2.7024(10) .
Cd1 S2 2.7960(9) 5_475
Cd1 S2 2.8217(9) .
S1 C1 1.657(3) .
S2 C2 1.663(3) .
S2 Cd1 2.7960(9) 5_475
S3 O6 1.366(11) 2_454
S3 O6 1.366(11) .
S3 O2 1.384(15) .
S3 O4 1.397(11) .
S3 O4 1.397(11) 2_454
S3 O1 1.437(6) .
S3 O1 1.437(6) 2_454
S3 O5 1.511(11) .
S3 O5 1.511(11) 2_454
S3 O3 1.656(15) .
S3 O3 1.656(15) 2_454
S3 O7 1.659(15) .
N1 C1 1.138(4) .
N1 Cd1 2.253(3) 1_545
N2 C2 1.141(4) .
N2 Cd1 2.302(3) 1_565
N3 C6 1.482(4) .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
C3 C5 1.381(5) 7_485
C3 C4 1.393(4) .
C3 H3 0.9300 .
C4 C5 1.372(5) .
C4 C6 1.506(4) .
C5 C3 1.381(5) 7_485
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
O4 O7 1.251(19) 2_454
O4 O6 1.321(17) .
O5 O5 1.11(4) 2_454
O6 O7 1.815(17) .
O7 O4 1.251(19) 2_454
