Bis[bis(3,5-dimethylpyrazol-1-yl)methane]bis(isothiocyanato)cadmium(II) and <i>catena</i>-poly[[di-μ-dicyanamidato-bis{[bis(3,5-dimethylpyrazol-1yl)methane]cadmium(II)}]-di-μ-dicyanamidato]
Li, Qiao-Yun; Li, Hong-Xi; Tang, Xiao-Yan; Zhang Yong; Lang, Jian-Ping; Acta Crystallographica Section C 62 (2006) m527–m530; doi:10.1107/S0108270106039072

data_2015653
_publ_section_title
;Bis[bis(3,5-dimethylpyrazol-1-yl)methane]bis(isothiocyanato)cadmium(II) and
 <i>catena</i>-poly[[di-\m-dicyanamidato-bis{[bis(3,5-dimethylpyrazol-1yl)methane]cadmium(II)}]-di-\m-dicyanamidato]
;
_journal_coeditor_code           OB3022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m527
_journal_page_last               m530
_journal_paper_doi               10.1107/S0108270106039072
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (N C S)2 (C11 H16 N4)2]'
_chemical_formula_moiety         'C24 H32 Cd N10 S2'
_chemical_formula_sum            'C24 H32 Cd N10 S2'
_chemical_formula_weight         637.15
_chemical_name_systematic
;
bis[bis(3,5-dimethylpyrazol-1-yl)methane]bis(isothiocyanato)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.117(2)
_cell_length_b                   15.951(3)
_cell_length_c                   9.858(2)
_cell_measurement_reflns_used    5516
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.4
_cell_volume                     1449.6(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14037
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0309
_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/[\s^2^(Fo^2^)+(0.0196P)^2^+1.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                2513
_reflns_number_total             2645
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ob3022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2015653
_cod_database_fobs_code          2015653