<i>trans</i>-Diaquabis[5-(1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)-1<i>H</i>-tetrazolato-κ<i>N</i>^1^]zinc(II)
Zhao, Hong; Xiao, Jie; Acta Crystallographica Section E 65 (2009) m542–; doi:10.1107/S1600536809013567

data_2221789
_publ_section_title
<i>trans</i>-Diaquabis[5-(1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)-1<i>H</i>-tetrazolato-\k<i>N</i>^1^]zinc(II)
_journal_coeditor_code           RZ2306
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m542
_journal_paper_doi               10.1107/S1600536809013567
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C4 H3 N6)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H10 N12 O2 Zn'
_chemical_formula_sum            'C8 H10 N12 O2 Zn'
_chemical_formula_weight         371.65
_chemical_name_systematic
;
<i>trans</i>-Diaquabis[5-(1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)-1<i>H</i>-
tetrazolato-\k<i>N</i>^1^]zinc(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9068(10)
_cell_length_b                   17.408(3)
_cell_length_c                   7.091(2)
_cell_measurement_reflns_used    2098
_cell_measurement_temperature    291
_cell_measurement_theta_max      27.4487
_cell_measurement_theta_min      2.3398
_cell_volume                     682.1(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6793
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                1429
_reflns_number_total             1555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2306.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221789
_cod_database_fobs_code          2221789