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#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/33/2223311.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_2223311
loop_
_publ_author_name
'Liu, Cheng Qi'
'Xie, Long Miao'
'Zhao, Ming Gen'
_publ_section_title
Poly[di-μ-thiocyanato-κ²N:S;κ²S:N-bis[2-(1H-1,2,3-triazol-1-yl-κN³)pyrazine]cadmium(II)]
_journal_coeditor_code           BV2122
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1211
_journal_paper_doi               10.1107/S1600536809036332
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C N S)2 (C6 H5 N5)2]'
_chemical_formula_moiety         'C14 H10 Cd N12 S2 '
_chemical_formula_sum            'C14 H10 Cd N12 S2'
_chemical_formula_weight         522.86
_chemical_name_systematic
;
Poly[bis-μ~1,3~-thiocyanato-bis[2-(1H-1,2,3-triazol-1-yl-
κN)pyrazine]cadmium(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5038(15)
_cell_length_b                   10.7240(13)
_cell_length_c                   7.3196(9)
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9485
_cell_measurement_theta_min      2.548
_cell_volume                     941.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5139
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.7280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0263
_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)+(0.0289P)²+0.6077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                1735
_reflns_number_total             1923
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223311
_cod_database_fobs_code          2223311
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_disorder_assembly
_atom_site_disorder_group
C C1 0.1593(2) 0.7435(2) 0.0075(4) 0.0390(6) Uani d . 1 . .
H H1 0.0980 0.6904 -0.0225 0.047 Uiso calc R 1 . .
C C2 0.2671(2) 0.7082(2) 0.0439(4) 0.0405(6) Uani d . 1 . .
H H2 0.2951 0.6278 0.0441 0.049 Uiso calc R 1 . .
C C3 0.44202(19) 0.8353(2) 0.1282(3) 0.0348(5) Uani d . 1 . .
C C4 0.6101(2) 0.7616(3) 0.1322(4) 0.0521(7) Uani d . 1 . .
H H4 0.6555 0.6987 0.1083 0.063 Uiso calc R 1 . .
C C5 0.6582(2) 0.8710(3) 0.2116(4) 0.0530(7) Uani d . 1 . .
H H5 0.7347 0.8817 0.2350 0.064 Uiso calc R 1 . .
C C6 0.4896(2) 0.9434(3) 0.2156(5) 0.0506(7) Uani d . 1 . .
H H6 0.4446 1.0041 0.2468 0.061 Uiso calc R 1 . .
C C7 0.08801(19) 1.2249(2) 0.3671(3) 0.0331(5) Uani d . 1 . .
Cd Cd1 0.0000 1.0000 0.0000 0.03129(10) Uani d S 1 . .
N N1 0.15559(16) 0.86932(18) 0.0222(3) 0.0370(5) Uani d . 1 . .
N N2 0.25664(17) 0.91457(18) 0.0669(3) 0.0393(5) Uani d . 1 . .
N N3 0.32500(16) 0.81662(17) 0.0798(3) 0.0336(4) Uani d . 1 . .
N N4 0.50015(18) 0.7423(2) 0.0879(4) 0.0464(5) Uani d . 1 . .
N N5 0.5982(2) 0.9623(3) 0.2560(5) 0.0615(7) Uani d . 1 . .
N N6 0.07295(19) 1.32994(19) 0.3793(3) 0.0452(5) Uani d . 1 . .
S S1 0.11190(7) 1.07527(6) 0.35667(11) 0.0530(2) Uani d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 108.6(2) ?
C2 C1 H1 . . 125.7 ?
N1 C1 H1 . . 125.7 ?
C1 C2 N3 . . 104.2(2) ?
C1 C2 H2 . . 127.9 ?
N3 C2 H2 . . 127.9 ?
N4 C3 C6 . . 123.3(2) ?
N4 C3 N3 . . 115.7(2) ?
C6 C3 N3 . . 121.0(2) ?
N4 C4 C5 . . 122.2(3) ?
N4 C4 H4 . . 118.9 ?
C5 C4 H4 . . 118.9 ?
N5 C5 C4 . . 121.6(3) ?
N5 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
N5 C6 C3 . . 121.0(3) ?
N5 C6 H6 . . 119.5 ?
C3 C6 H6 . . 119.5 ?
N6 C7 S1 . . 178.2(3) ?
N6 Cd1 N6 2_545 4_585 180.0 ?
N6 Cd1 N1 2_545 . 84.99(7) y
N6 Cd1 N1 4_585 . 95.01(7) y
N6 Cd1 N1 2_545 3_575 95.01(7) ?
N6 Cd1 N1 4_585 3_575 84.99(7) ?
N1 Cd1 N1 . 3_575 180.0 ?
N6 Cd1 S1 2_545 3_575 88.93(6) ?
N6 Cd1 S1 4_585 3_575 91.07(6) y
N1 Cd1 S1 . 3_575 94.56(5) y
N1 Cd1 S1 3_575 3_575 85.44(5) ?
N6 Cd1 S1 2_545 . 91.07(6) ?
N6 Cd1 S1 4_585 . 88.93(6) y
N1 Cd1 S1 . . 85.44(5) y
N1 Cd1 S1 3_575 . 94.56(5) ?
S1 Cd1 S1 3_575 . 180.0 ?
N2 N1 C1 . . 109.69(19) ?
N2 N1 Cd1 . . 121.04(14) ?
C1 N1 Cd1 . . 129.10(16) ?
N1 N2 N3 . . 106.19(18) ?
N2 N3 C2 . . 111.33(19) ?
N2 N3 C3 . . 119.93(19) ?
C2 N3 C3 . . 128.7(2) ?
C3 N4 C4 . . 115.1(2) ?
C6 N5 C5 . . 116.6(3) ?
C7 N6 Cd1 . 2 152.8(2) ?
C7 S1 Cd1 . . 106.59(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.352(3) ?
C1 N1 . 1.355(3) ?
C1 H1 . 0.9300 ?
C2 N3 . 1.356(3) ?
C2 H2 . 0.9300 ?
C3 N4 . 1.316(3) ?
C3 C6 . 1.375(4) ?
C3 N3 . 1.419(3) ?
C4 N4 . 1.336(4) ?
C4 C5 . 1.370(4) ?
C4 H4 . 0.9300 ?
C5 N5 . 1.328(4) ?
C5 H5 . 0.9300 ?
C6 N5 . 1.322(4) ?
C6 H6 . 0.9300 ?
C7 N6 . 1.150(3) ?
C7 S1 . 1.638(2) ?
Cd1 N6 2_545 2.323(2) y
Cd1 N6 4_585 2.323(2) ?
Cd1 N1 . 2.3655(19) y
Cd1 N1 3_575 2.3655(19) ?
Cd1 S1 3_575 2.7117(7) ?
Cd1 S1 . 2.7117(7) y
N1 N2 . 1.306(3) ?
N2 N3 . 1.341(3) ?
N6 Cd1 2 2.323(2) ?
