<i>trans</i>-Diaquabis[5-(pyridine-3-carboxamido)tetrazolido-κ^2^<i>O</i>,<i>N</i>^1^]zinc dihydrate
Li, Fang; Ou, Xiang-Ping; Huang, Chang-Cang; Acta Crystallographica Section E 68 (2012) m653–m654; doi:10.1107/S1600536812014997

data_2234661
_publ_section_title
;
 <i>trans</i>-Diaquabis[5-(pyridine-3-carboxamido)tetrazolido-\k^2^<i>O</i>,<i>N</i>^1^]zinc
 dihydrate
;
_journal_coeditor_code           HG5200
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m653
_journal_page_last               m654
_journal_paper_doi               10.1107/S1600536812014997
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C7 H5 N6 O)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C14 H14 N12 O4 Zn, 2(H2 O1)'
_chemical_formula_sum            'C14 H18 N12 O6 Zn'
_chemical_formula_weight         515.79
_chemical_name_systematic
;
<i>trans</i>-Diaquabis[5-(pyridine-3-carboxamido)tetrazolido-
\k^2^<i>O</i>,<i>N</i>^1^]zinc dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2576(15)
_cell_length_b                   12.008(2)
_cell_length_c                   11.917(2)
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.1137
_cell_volume                     1029.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       'scintillation counter'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8464
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2374
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2188
_reflns_number_total             2374
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5200.cif
_cod_data_source_block           I
_cod_original_cell_volume        1029.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234661
_cod_database_fobs_code          2234661