<i>catena</i>-Poly[[[diididocadmium(II)]-μ-3,3',5,5'-tetramethyl-4,4'-bipyrazolyl-κ^2^<i>N</i>:<i>N</i>'] methanol solvate]
Li, Dong-Qing; Hou, Lei; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1864–m1864; doi:10.1107/S1600536807027626

data_2214311
_publ_section_title
;<i>catena</i>-Poly[[[diididocadmium(II)]-\m-3,3',5,5'-tetramethyl-4,4'-bipyrazolyl-\k^2^<i>N</i>:<i>N</i>']
 methanol solvate]
;
_journal_coeditor_code           LH2414
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1864
_journal_page_last               m1864
_journal_paper_doi               10.1107/S1600536807027626
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd I2 (C10 H12 N4)] , C H4 O'
_chemical_formula_moiety         'C10 H14 Cd I2 N4 , C H4 O'
_chemical_formula_sum            'C11 H18 Cd I2 N4 O'
_chemical_formula_weight         588.49
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diididocadmium(II)]-\m-3,3',5,5'-tetramethyl-4,4'-
bipyrazolyl-\k^2^<i>N</i>:<i>N</i>'] methanol solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.0080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1294(6)
_cell_length_b                   12.2109(7)
_cell_length_c                   13.2924(7)
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.2
_cell_volume                     1773.20(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.023
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8299
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.031
_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^)+(0.0480P)^2^+2.2498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                2813
_reflns_number_total             3077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2414.cif
_cod_data_source_block           I
_cod_original_cell_volume        1773.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214311
_cod_database_fobs_code          2214311