A simple and safe method for the preparation of bis[2-(2<i>H</i>-tetrazol-5-yl)pyridinium] tetrachloridozincate(II)
Paciorek, Patrycja; Szklarzewicz, Janusz; Nitek, Wojciech; Acta Crystallographica Section C 69 (2013) 513–516; doi:10.1107/S0108270113010809

data_2018993
_publ_section_title
;
 A simple and safe method for the preparation of
 bis[2-(2<i>H</i>-tetrazol-5-yl)pyridinium] tetrachloridozincate(II)
;
_journal_coeditor_code           SF3195
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              513
_journal_page_last               516
_journal_paper_doi               10.1107/S0108270113010809
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C6 H6 N5)2 [Zn Cl4]'
_chemical_formula_moiety         'C12 H12 Cl4 N10 Zn'
_chemical_formula_sum            'C12 H12 Cl4 N10 Zn'
_chemical_formula_weight         503.49
_chemical_name_systematic
;
Bis[2-(2<i>H</i>-tetrazol-5-yl)pyridinium] tetrachloridozincate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.407(5)
_cell_angle_beta                 98.185(5)
_cell_angle_gamma                105.697(5)
_cell_formula_units_Z            2
_cell_length_a                   9.196(5)
_cell_length_b                   10.491(5)
_cell_length_c                   11.186(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     991.3(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2011)'
_computing_data_collection       'CrysAlis RED (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2011)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12476
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.7039
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                3266
_reflns_number_total             4101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3195.cif
_cod_data_source_block           I
_cod_database_code               2018993
_cod_database_fobs_code          2018993