Hexaaquazinc(II) dinitrate bis[5-(pyridinium-3-yl)tetrazol-1-ide]
Chi-Duran, Ignacio; Enriquez, Javier; Vega, Andres; Herrera, Felipe; Pratap Singh, Dinesh; Acta Crystallographica Section E 74 (2018) 1231–1234; doi:10.1107/S205698901801112X

data_2242582
_publ_section_title
;
 Hexaaquazinc(II) dinitrate bis[5-(pyridinium-3-yl)tetrazol-1-ide]
;
_journal_coeditor_code           CQ2025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1231
_journal_page_last               1234
_journal_paper_doi               10.1107/S205698901801112X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn (H2 O)6] (N O3)2, 2C6 H5 N5'
_chemical_formula_moiety         'H12 O6 Zn1 2+, 2(N O3 -), 2(C6 H5 N5)'
_chemical_formula_sum            'C12 H22 N12 O12 Zn'
_chemical_formula_weight         591.81
_chemical_name_systematic
;
Hexaaquazinc(II) dinitrate bis[5-(pyridinium-3-yl)tetrazol-1-ide]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.209(2)
_cell_angle_beta                 91.123(2)
_cell_angle_gamma                93.949(2)
_cell_formula_units_Z            1
_cell_length_a                   5.6582(11)
_cell_length_b                   8.4632(16)
_cell_length_c                   12.046(2)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.79
_cell_volume                     570.69(18)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4429
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.432
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0254P)^2^+0.1986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2132
_reflns_number_total             2217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2025sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        570.67(19)
_cod_database_code               2242582
_cod_database_fobs_code          2242582
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              54326
_shelx_res_checksum              38566