Poly[dibromidobis[μ-1-(pyridin-4-ylmethyl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>:<i>N</i>']cadmium]
Xu, Xiu-Zhi; Li, Zhu-Lai; Yan, Wen-Jin; Chi, Hui-Li; Acta Crystallographica Section E 67 (2011) m190–; doi:10.1107/S1600536811000535

data_2228942
_publ_section_title
;
 Poly[dibromidobis[\m-1-(pyridin-4-ylmethyl)-1<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>:<i>N</i>']cadmium]
;
_journal_coeditor_code           BH2328
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m190
_journal_paper_doi               10.1107/S1600536811000535
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C8 H8 N4)2]'
_chemical_formula_moiety         'C16 H16 Br2 Cd N8'
_chemical_formula_sum            'C16 H16 Br2 Cd N8'
_chemical_formula_weight         592.59
_chemical_name_systematic
;
Poly[dibromidobis[\m-1-(pyridin-4-ylmethyl)-1<i>H</i>-1,2,4-triazole-
\k^2^<i>N</i>:<i>N</i>']cadmium]
;
_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                 114.409(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7802(9)
_cell_length_b                   16.7299(16)
_cell_length_c                   8.4684(10)
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.6417
_cell_volume                     1003.7(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7206
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.7729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                2098
_reflns_number_total             2270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2328.cif
_cod_data_source_block           I
_cod_original_cell_volume        1003.74(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228942
_cod_database_fobs_code          2228942