<i>catena</i>-Poly[[triaquazinc(II)]-μ-1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato]
Sun, Yan-Yan; Zhang, Ya-Wen; Zhang, Gong; Cheng, Lin; Acta Crystallographica Section E 64 (2008) m1113–; doi:10.1107/S1600536808023994

data_2219253
_publ_section_title
<i>catena</i>-Poly[[triaquazinc(II)]-\m-1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato]
_journal_coeditor_code           BT2754
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1113
_journal_paper_doi               10.1107/S1600536808023994
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C4 H N3 O4) (H2 O)3]'
_chemical_formula_moiety         'C4 H7 N3 O7 Zn'
_chemical_formula_sum            'C4 H7 N3 O7 Zn'
_chemical_formula_weight         274.50
_chemical_name_systematic
;
<i>catena</i>-Poly[[triaquazinc(II)]-\m-1<i>H</i>-1,2,4-triazole-
3,5-dicarboxylato]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.384(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7388(11)
_cell_length_b                   6.6608(7)
_cell_length_c                   13.7789(10)
_cell_measurement_reflns_used    805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.45
_cell_volume                     850.22(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4297
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_T_max  0.7211
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0485P)^2^+1.155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                1501
_reflns_number_total             1652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2754.cif
_cod_data_source_block           I
_cod_original_cell_volume        850.22(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219253
_cod_database_fobs_code          2219253