Poly[bis(μ~2~-5-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}tetrazolato)zinc]
Song, Zhe; Acta Crystallographica Section E 69 (2013) m85–; doi:10.1107/S1600536812050672

data_2237441
_publ_section_title
;
 Poly[bis(\m~2~-5-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}tetrazolato)zinc]
;
_journal_coeditor_code           ZQ2192
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m85
_journal_paper_doi               10.1107/S1600536812050672
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C11 H9 N6)2]'
_chemical_formula_moiety         'C22 H18 N12 Zn'
_chemical_formula_sum            'C22 H18 N12 Zn'
_chemical_formula_weight         515.85
_chemical_name_systematic
;
Poly[bis(\m~2~-5-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}tetrazolato)zinc]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1206(12)
_cell_length_b                   9.3720(7)
_cell_length_c                   14.6367(11)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.51
_cell_volume                     2211.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11210
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+1.2542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1874
_reflns_number_total             2105
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2192.cif
_cod_data_source_block           I
_cod_database_code               2237441
_cod_database_fobs_code          2237441