<i>catena</i>-Poly[[diisothiocyanatocadmium(II)]-bis[μ-1,3-bis(1,2,4-triazol-1-ylmethyl)benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]]: a double-chain coordination polymer
Ge, Hai-Yan; Zhang, Yu-Mei; Li, Bao-Long; Zhang, Yong; Acta Crystallographica Section C 62 (2006) m501–m503; doi:10.1107/S010827010603294X

data_2015602
_publ_section_title
;<i>catena</i>-Poly[[diisothiocyanatocadmium(II)]-bis[\m-1,3-bis(1,2,4-triazol-1-ylmethyl)benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]]:
 a double-chain coordination polymer
;
_journal_coeditor_code           GD3044
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m501
_journal_page_last               m503
_journal_paper_doi               10.1107/S010827010603294X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (N C S)2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C26 H24 Cd N14 S2'
_chemical_formula_sum            'C26 H24 Cd N14 S2'
_chemical_formula_weight         709.11
_chemical_name_systematic
;
catena-Poly[[diisothiocyanatocadmium(II)]-bis[\m-1,3-bis(1,2,4-triazol-
1-ylmethyl)benzene-\k^2^N^4^:N^4'^]]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.488(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9140(16)
_cell_length_b                   8.7717(13)
_cell_length_c                   15.692(2)
_cell_measurement_reflns_used    5078
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0043
_cell_volume                     1472.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13865
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0315
_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/[\s^2^(Fo^2^)+(0.0282P)^2^+1.434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                2502
_reflns_number_total             2691
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3044.cif
_cod_data_source_block           I
_cod_original_cell_volume        1472.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015602
_cod_database_fobs_code          2015602