#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214934.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_7214934
loop_
_publ_author_name
'Jia, Hong-Li'
'Jia, Ming-Jun'
'Ding, Hong'
'Yu, Jie-Hui'
'Jin, Juan'
'Zhao, Jin-Jing'
'Xu, Ji-Qing'
_publ_section_title
;
 New thiocyanatocadmates with bidentate N-heterocyclic molecules as the
 templating agents: synthesis and structural characterization
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8000
_journal_paper_doi               10.1039/c2ce26164b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C13 H9 Cd N5 S5'
_chemical_formula_weight         508.01
_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                81.38(3)
_cell_angle_beta                 73.21(3)
_cell_angle_gamma                70.39(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4933(17)
_cell_length_b                   10.509(2)
_cell_length_c                   11.826(2)
_cell_measurement_temperature    293(2)
_cell_volume                     950.3(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9346
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Process-auto, Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.245
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0254P)²+0.4286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                3811
_reflns_number_total             4282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26164b.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/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
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'MIXED' changed to
'mixed' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        950.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214934
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 0.31451(2) 0.300378(18) 0.545377(16) 0.04072(7) Uani 1 1 d .
S1 S 0.46955(13) 0.10764(8) 0.70118(7) 0.0658(2) Uani 1 1 d .
S2 S -0.00795(9) 0.28649(7) 0.65909(7) 0.05423(19) Uani 1 1 d .
S3 S 0.24436(11) 0.48921(7) 0.70033(6) 0.05406(18) Uani 1 1 d .
S4 S 0.22351(13) 0.08200(9) 0.02204(7) 0.0651(2) Uani 1 1 d .
S5 S 0.22610(12) 0.27327(9) -0.04006(7) 0.0599(2) Uani 1 1 d .
N1 N 0.6218(3) -0.1222(2) 0.57060(19) 0.0454(5) Uani 1 1 d .
N2 N -0.1915(3) 0.5510(2) 0.5994(2) 0.0519(6) Uani 1 1 d .
N3 N 0.4427(3) 0.6484(3) 0.5625(3) 0.0596(7) Uani 1 1 d .
N4 N 0.1241(3) 0.1789(2) 0.2385(2) 0.0447(5) Uani 1 1 d .
N5 N 0.3987(3) 0.2709(3) 0.11659(19) 0.0522(6) Uani 1 1 d .
C1 C 0.0955(4) 0.1028(3) 0.1696(3) 0.0491(6) Uani 1 1 d .
C2 C -0.0288(4) 0.0395(3) 0.2166(3) 0.0601(8) Uani 1 1 d .
H2A H -0.0522 -0.0122 0.1699 0.072 Uiso 1 1 calc R
C3 C -0.1185(4) 0.0535(3) 0.3339(3) 0.0614(8) Uani 1 1 d .
H3A H -0.2014 0.0097 0.3669 0.074 Uiso 1 1 calc R
C4 C -0.0862(3) 0.1318(3) 0.4023(3) 0.0539(7) Uani 1 1 d .
H4B H -0.1464 0.1414 0.4814 0.065 Uiso 1 1 calc R
C5 C 0.0363(3) 0.1956(3) 0.3517(2) 0.0468(6) Uani 1 1 d .
H5B H 0.0582 0.2505 0.3962 0.056 Uiso 1 1 calc R
C6 C 0.4066(4) 0.2865(3) 0.0008(2) 0.0495(6) Uani 1 1 d .
C7 C 0.5413(5) 0.3169(4) -0.0833(3) 0.0646(9) Uani 1 1 d .
H7A H 0.5439 0.3256 -0.1632 0.078 Uiso 1 1 calc R
C8 C 0.6723(5) 0.3340(4) -0.0465(3) 0.0694(9) Uani 1 1 d .
H8A H 0.7642 0.3558 -0.1013 0.083 Uiso 1 1 calc R
C9 C 0.6656(4) 0.3184(4) 0.0725(3) 0.0622(8) Uani 1 1 d .
H9A H 0.7527 0.3294 0.0994 0.075 Uiso 1 1 calc R
C10 C 0.5277(4) 0.2863(4) 0.1503(3) 0.0609(8) Uani 1 1 d .
H10A H 0.5240 0.2749 0.2305 0.073 Uiso 1 1 calc R
C11 C 0.5603(3) -0.0263(2) 0.6224(2) 0.0368(5) Uani 1 1 d .
C12 C -0.1160(3) 0.4424(3) 0.6237(2) 0.0408(5) Uani 1 1 d .
C13 C 0.3636(3) 0.5807(3) 0.6180(3) 0.0453(6) Uani 1 1 d .
H4A H 0.207(3) 0.209(3) 0.210(2) 0.036(7) 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'
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
N3 Cd1 N1 91.21(9) 2_666 2_656
N3 Cd1 N2 82.66(10) 2_666 2_566
N1 Cd1 N2 88.90(8) 2_656 2_566
N3 Cd1 S3 91.41(7) 2_666 .
N1 Cd1 S3 173.95(6) 2_656 .
N2 Cd1 S3 96.84(7) 2_566 .
N3 Cd1 S2 169.16(7) 2_666 .
N1 Cd1 S2 93.73(7) 2_656 .
N2 Cd1 S2 87.79(7) 2_566 .
S3 Cd1 S2 84.62(4) . .
N3 Cd1 S1 96.71(8) 2_666 .
N1 Cd1 S1 86.00(6) 2_656 .
N2 Cd1 S1 174.85(6) 2_566 .
S3 Cd1 S1 88.28(3) . .
S2 Cd1 S1 93.26(4) . .
C11 S1 Cd1 102.05(9) . .
C12 S2 Cd1 97.23(10) . .
C13 S3 Cd1 98.79(9) . .
C1 S4 S5 103.69(11) . .
C6 S5 S4 102.73(11) . .
C11 N1 Cd1 166.7(2) . 2_656
C12 N2 Cd1 146.2(2) . 2_566
C13 N3 Cd1 156.3(2) . 2_666
C5 N4 C1 122.5(3) . .
C5 N4 H4A 120.1(19) . .
C1 N4 H4A 117.0(19) . .
C10 N5 C6 117.8(3) . .
N4 C1 C2 119.2(3) . .
N4 C1 S4 119.2(2) . .
C2 C1 S4 121.6(2) . .
C1 C2 C3 119.1(3) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C4 C3 C2 120.4(3) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 118.8(3) . .
C5 C4 H4B 120.6 . .
C3 C4 H4B 120.6 . .
N4 C5 C4 120.0(3) . .
N4 C5 H5B 120.0 . .
C4 C5 H5B 120.0 . .
N5 C6 C7 122.8(3) . .
N5 C6 S5 116.3(2) . .
C7 C6 S5 120.8(2) . .
C6 C7 C8 118.5(3) . .
C6 C7 H7A 120.7 . .
C8 C7 H7A 120.7 . .
C7 C8 C9 119.2(3) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C10 C9 C8 118.5(3) . .
C10 C9 H9A 120.7 . .
C8 C9 H9A 120.7 . .
N5 C10 C9 123.1(3) . .
N5 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
N1 C11 S1 177.8(2) . .
N2 C12 S2 179.8(3) . .
N3 C13 S3 177.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.278(3) 2_666
Cd1 N1 2.311(2) 2_656
Cd1 N2 2.366(2) 2_566
Cd1 S3 2.7049(11) .
Cd1 S2 2.7226(11) .
Cd1 S1 2.7792(13) .
S1 C11 1.641(2) .
S2 C12 1.646(3) .
S3 C13 1.643(3) .
S4 C1 1.771(3) .
S4 S5 2.0391(13) .
S5 C6 1.787(3) .
N1 C11 1.144(3) .
N1 Cd1 2.311(2) 2_656
N2 C12 1.146(3) .
N2 Cd1 2.366(2) 2_566
N3 C13 1.147(4) .
N3 Cd1 2.278(3) 2_666
N4 C5 1.336(3) .
N4 C1 1.342(4) .
N4 H4A 0.83(3) .
N5 C10 1.333(4) .
N5 C6 1.340(3) .
C1 C2 1.374(4) .
C2 C3 1.379(5) .
C2 H2A 0.9300 .
C3 C4 1.373(5) .
C3 H3A 0.9300 .
C4 C5 1.370(4) .
C4 H4B 0.9300 .
C5 H5B 0.9300 .
C6 C7 1.375(4) .
C7 C8 1.377(5) .
C7 H7A 0.9300 .
C8 C9 1.379(5) .
C8 H8A 0.9300 .
C9 C10 1.372(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
