Triaqua(5-methyl-1<i>H</i>-tetrazolato-κ<i>N</i>^1^)zinc(II) perchlorate
Fu, Dai-Wei; Zhao, Hong; Acta Crystallographica Section E 63 (2007) m1955–m1955; doi:10.1107/S1600536807029297

data_2214052
_publ_section_title
;
 Triaqua(5-methyl-1<i>H</i>-tetrazolato-\k<i>N</i>^1^)zinc(II)
 perchlorate
;
_journal_coeditor_code           BH2109
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1955
_journal_page_last               m1955
_journal_paper_doi               10.1107/S1600536807029297
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C2 H3 N4) (H2 O)3]Cl O4'
_chemical_formula_moiety         'C2 H9 N4 O3 Zn +, Cl O4 -'
_chemical_formula_sum            'C2 H9 Cl N4 O7 Zn'
_chemical_formula_weight         301.95
_chemical_name_systematic
;
Triaqua(5-methyl-1H-tetrazolato-\kN^1^)zinc(II) perchlorate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.220(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1055(5)
_cell_length_b                   7.6413(6)
_cell_length_c                   11.6547(9)
_cell_measurement_reflns_used    746
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.12
_cell_volume                     533.35(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3060
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0486
_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^)+(0.06P)^2^+0.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1034
_reflns_number_total             1133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2214052
_cod_database_fobs_code          2214052