#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/48/2234843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234843
loop_
_publ_author_name
'Wang, Jian-Guo'
'Zhang, Yuan'
'Su, Zhong-Xing'
'Liu, Xiang'
_publ_section_title
;
 Poly[[bis[3-(1H-tetrazol-1-yl)propanoic
 acid-κN⁴]cadmium]-di-μ-thiocyanato-κ²N:S;κ²S:N]
;
_journal_coeditor_code           XU5497
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m593
_journal_page_last               m594
_journal_paper_doi               10.1107/S1600536812014730
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C S)2 (C4 H6 N4 O2)2]'
_chemical_formula_moiety         'C10 H12 Cd N10 O4 S2'
_chemical_formula_sum            'C10 H12 Cd N10 O4 S2'
_chemical_formula_weight         512.81
_chemical_name_systematic
;
Poly[[bis[3-(1H-tetrazol-1-yl)propanoic acid-κN⁴]cadmium]-
di-μ-thiocyanato-κ²N:S;κ²S:N]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.8090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7402(19)
_cell_length_b                   6.9555(11)
_cell_length_c                   10.7549(16)
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.34
_cell_volume                     912.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5775
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0209
_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)+(0.0245P)²+0.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                1505
_reflns_number_total             1695
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5497.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234843
_cod_database_fobs_code          2234843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.30765(19) 0.2887(4) 0.3041(2) 0.0348(5) Uani d . 1 1
H H1 0.3447 0.2929 0.2412 0.042 Uiso calc R 1 1
C C2 0.1466(2) 0.4991(3) 0.1939(2) 0.0370(6) Uani d . 1 1
H H2A 0.0708 0.4582 0.1737 0.044 Uiso calc R 1 1
H H2B 0.1698 0.4853 0.1160 0.044 Uiso calc R 1 1
C C3 0.1555(2) 0.7069(3) 0.2350(2) 0.0342(5) Uani d . 1 1
H H3A 0.1298 0.7213 0.3110 0.041 Uiso calc R 1 1
H H3B 0.2318 0.7463 0.2584 0.041 Uiso calc R 1 1
C C4 0.08935(19) 0.8341(3) 0.1283(2) 0.0314(5) Uani d . 1 1
C C5 0.42494(19) -0.3428(4) 0.6880(2) 0.0337(5) Uani d . 1 1
Cd Cd1 0.5000 0.0000 0.5000 0.02720(9) Uani d S 1 2
N N1 0.33986(16) 0.1944(3) 0.41393(17) 0.0345(5) Uani d . 1 1
N N2 0.26241(18) 0.2267(3) 0.4749(2) 0.0426(5) Uani d . 1 1
N N3 0.18639(17) 0.3363(3) 0.4049(2) 0.0419(5) Uani d . 1 1
N N4 0.21474(15) 0.3766(3) 0.29673(17) 0.0289(4) Uani d . 1 1
N N5 0.46640(18) -0.3889(3) 0.79258(19) 0.0447(6) Uani d . 1 1
O O1 0.04537(15) 0.7745(3) 0.01892(15) 0.0402(4) Uani d . 1 1
O O2 0.08335(18) 1.0111(3) 0.16420(19) 0.0493(5) Uani d . 1 1
S S1 0.36445(7) -0.27644(12) 0.53866(6) 0.0594(2) Uani d . 1 1
H H1O 0.042(3) 1.083(6) 0.093(4) 0.080(11) Uiso d . 1 1
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 N4 . . 109.2(2)
N1 C1 H1 . . 125.4
N4 C1 H1 . . 125.4
N4 C2 C3 . . 111.01(19)
N4 C2 H2A . . 109.4
C3 C2 H2A . . 109.4
N4 C2 H2B . . 109.4
C3 C2 H2B . . 109.4
H2A C2 H2B . . 108.0
C4 C3 C2 . . 111.32(19)
C4 C3 H3A . . 109.4
C2 C3 H3A . . 109.4
C4 C3 H3B . . 109.4
C2 C3 H3B . . 109.4
H3A C3 H3B . . 108.0
O1 C4 O2 . . 123.9(2)
O1 C4 C3 . . 122.5(2)
O2 C4 C3 . . 113.6(2)
N5 C5 S1 . . 179.4(2)
N5 Cd1 N5 4 2_656 180.0
N5 Cd1 N1 4 3_656 94.85(7)
N5 Cd1 N1 2_656 3_656 85.15(7)
N5 Cd1 N1 4 . 85.15(7)
N5 Cd1 N1 2_656 . 94.85(7)
N1 Cd1 N1 3_656 . 180.0
N5 Cd1 S1 4 3_656 92.19(6)
N5 Cd1 S1 2_656 3_656 87.81(6)
N1 Cd1 S1 3_656 3_656 87.15(5)
N1 Cd1 S1 . 3_656 92.85(5)
N5 Cd1 S1 4 . 87.81(6)
N5 Cd1 S1 2_656 . 92.19(6)
N1 Cd1 S1 3_656 . 92.85(5)
N1 Cd1 S1 . . 87.15(5)
S1 Cd1 S1 3_656 . 180.0
C1 N1 N2 . . 105.79(19)
C1 N1 Cd1 . . 129.80(16)
N2 N1 Cd1 . . 124.41(14)
N3 N2 N1 . . 110.18(18)
N2 N3 N4 . . 106.52(18)
C1 N4 N3 . . 108.31(18)
C1 N4 C2 . . 130.0(2)
N3 N4 C2 . . 121.74(19)
C5 N5 Cd1 . 2_646 164.0(2)
C4 O2 H1O . . 109(2)
C5 S1 Cd1 . . 102.24(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.310(3)
C1 N4 . 1.314(3)
C1 H1 . 0.9300
C2 N4 . 1.466(3)
C2 C3 . 1.506(3)
C2 H2A . 0.9700
C2 H2B . 0.9700
C3 C4 . 1.500(3)
C3 H3A . 0.9700
C3 H3B . 0.9700
C4 O1 . 1.220(3)
C4 O2 . 1.299(3)
C5 N5 . 1.142(3)
C5 S1 . 1.634(2)
Cd1 N5 4 2.281(2)
Cd1 N5 2_656 2.281(2)
Cd1 N1 3_656 2.3989(19)
Cd1 N1 . 2.3990(19)
Cd1 S1 3_656 2.6958(8)
Cd1 S1 . 2.6958(8)
N1 N2 . 1.352(3)
N2 N3 . 1.290(3)
N3 N4 . 1.343(3)
N5 Cd1 2_646 2.281(2)
O2 H1O . 0.94(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H1O O1 3_575 0.94(4) 1.70(4) 2.631(3) 170(4)
C1 H1 N5 3_656 0.93 2.62 3.404(3) 142
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N4 C2 C3 C4 . . 177.9(2)
C2 C3 C4 O1 . . -7.7(3)
C2 C3 C4 O2 . . 171.9(2)
N4 C1 N1 N2 . . 0.2(3)
N4 C1 N1 Cd1 . . -179.88(15)
N5 Cd1 N1 C1 4 . -40.8(2)
N5 Cd1 N1 C1 2_656 . 139.2(2)
N1 Cd1 N1 C1 3_656 . -2E1(3)
S1 Cd1 N1 C1 3_656 . 51.2(2)
S1 Cd1 N1 C1 . . -128.8(2)
N5 Cd1 N1 N2 4 . 139.1(2)
N5 Cd1 N1 N2 2_656 . -40.9(2)
N1 Cd1 N1 N2 3_656 . 16E1(3)
S1 Cd1 N1 N2 3_656 . -128.94(19)
S1 Cd1 N1 N2 . . 51.05(19)
C1 N1 N2 N3 . . 0.0(3)
Cd1 N1 N2 N3 . . -179.93(16)
N1 N2 N3 N4 . . -0.2(3)
N1 C1 N4 N3 . . -0.4(3)
N1 C1 N4 C2 . . 180.0(2)
N2 N3 N4 C1 . . 0.3(3)
N2 N3 N4 C2 . . -180.0(2)
C3 C2 N4 C1 . . -106.9(3)
C3 C2 N4 N3 . . 73.4(3)
S1 C5 N5 Cd1 . 2_646 2E1(3)
N5 C5 S1 Cd1 . . 13E1(3)
N5 Cd1 S1 C5 4 . 142.55(11)
N5 Cd1 S1 C5 2_656 . -37.45(11)
N1 Cd1 S1 C5 3_656 . 47.80(11)
N1 Cd1 S1 C5 . . -132.20(11)
S1 Cd1 S1 C5 3_656 . -57(10)
