Poly[aqua[μ~3~-5-(2-carboxylatophenyl)-1<i>H</i>-tetrazolato]zinc(II)]
Li, Xiu-Zhi; Qu, Zhi-Rong; Acta Crystallographica Section E 64 (2008) m808–; doi:10.1107/S1600536808013688

data_2218512
_publ_section_title
;
 Poly[aqua[\m~3~-5-(2-carboxylatophenyl)-1<i>H</i>-tetrazolato]zinc(II)]
;
_journal_coeditor_code           RZ2210
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m808
_journal_paper_doi               10.1107/S1600536808013688
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C8 H4 N4 O2) (H2 O)]'
_chemical_formula_moiety         'C8 H6 N4 O3 Zn'
_chemical_formula_sum            'C8 H6 N4 O3 Zn'
_chemical_formula_weight         271.56
_chemical_name_systematic
;
Poly[aqua[\m~3~-5-(2-carboxylatophenyl)-1<i>H</i>-tetrazolato]zinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.696(8)
_cell_length_b                   7.1340(18)
_cell_length_c                   14.932(6)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4449
_cell_measurement_theta_min      3.0701
_cell_volume                     1910.9(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9320
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088.0
_exptl_crystal_size_max          0.0700
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0929P)^2^+0.0509P] whereP=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                1623
_reflns_number_total             2173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2210.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218512
_cod_database_fobs_code          2218512