<i>catena</i>-Poly[[diiodidocadmium]-μ-[4,4'-(2,3,5,6-tetramethyl-1,4-phenylene)bis(methylene)]bis(3,5-dimethyl-1<i>H</i>-pyrazole)-κ^2^<i>N</i>^2^:<i>N</i>^2'^]
Zhou, Yuanyuan; Wang, Zhaoyang; Yang, Guang; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1037–; doi:10.1107/S1600536811025797

data_2231345
_publ_section_title
;
 <i>catena</i>-Poly[[diiodidocadmium]-\m-[4,4'-(2,3,5,6-tetramethyl-1,4-phenylene)bis(methylene)]bis(3,5-dimethyl-1<i>H</i>-pyrazole)-\k^2^<i>N</i>^2^:<i>N</i>^2'^]
;
_journal_coeditor_code           WM2507
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1037
_journal_paper_doi               10.1107/S1600536811025797
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd I2 (C22 H30 N4)]'
_chemical_formula_moiety         'C22 H30 Cd I2 N4'
_chemical_formula_sum            'C22 H30 Cd I2 N4'
_chemical_formula_weight         716.70
_chemical_name_systematic
;
<i>catena</i>-Poly[[diiodidocadmium]-\m-[4,4'-(2,3,5,6-tetramethyl-
1,4-phenylene)bis(methylene)]bis(3,5-dimethyl-1<i>H</i>-pyrazole)-
\k^2^<i>N</i>^2^:<i>N</i>^2'^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.407(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.118(8)
_cell_length_b                   6.840(2)
_cell_length_c                   17.057(6)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5746
_cell_measurement_theta_min      2.1381
_cell_volume                     2575.9(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2006)'
_computing_data_collection       'CrystalClear (Rigaku, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14901
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.742
_refine_ls_extinction_coef       0.00092(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0555P)^2^+7.4182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2589
_reflns_number_total             2951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2507.cif
_cod_data_source_block           I
_cod_original_cell_volume        2575.8(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231345
_cod_database_fobs_code          2231345