<i>catena</i>-Poly[[dibromidozinc(II)]-μ-4-(3-pyridyl)-4<i>H</i>-1,2,4-triazole]
Ding, Bin; Zou, Hong-Ai; Acta Crystallographica Section E 66 (2010) m933–; doi:10.1107/S1600536810026188

data_2226985
_publ_section_title
;
 <i>catena</i>-Poly[[dibromidozinc(II)]-\m-4-(3-pyridyl)-4<i>H</i>-1,2,4-triazole]
;
_journal_coeditor_code           LH5068
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m933
_journal_paper_doi               10.1107/S1600536810026188
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Br2 (C7 H6 N4)]'
_chemical_formula_sum            'C7 H6 Br2 N4 Zn'
_chemical_formula_weight         371.35
_chemical_name_systematic
;
<i>catena</i>-Poly[[dibromidozinc(II)]-\m-4-(3-pyridyl)-
4<i>H</i>-1,2,4-triazole]
;
_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                 101.316(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.787(6)
_cell_length_b                   18.769(15)
_cell_length_c                   8.643(7)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.64
_cell_volume                     1079.6(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5681
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.642
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.522322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.603
_refine_ls_extinction_coef       0.00010000
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0105P)^2^+4.1488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1510
_reflns_number_total             1903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5068.cif
_cod_data_source_block           I
_cod_original_cell_volume        1079.6(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226985
_cod_database_fobs_code          2226985