Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}zinc
Hao, Jing-Hao; Wang, Jian-Ling; Acta Crystallographica Section E 67 (2011) m1645–m1646; doi:10.1107/S160053681104387X

data_2232949
_publ_section_title
;
 Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}zinc
;
_journal_coeditor_code           SU2331
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1645
_journal_page_last               m1646
_journal_paper_doi               10.1107/S160053681104387X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C8 H6 N5 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H16 N10 O10 Zn'
_chemical_formula_sum            'C16 H16 N10 O10 Zn'
_chemical_formula_weight         573.76
_chemical_name_systematic
;
Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-
imidazole-4-carboxylato}zinc
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7020(15)
_cell_length_b                   14.678(3)
_cell_length_c                   9.2912(19)
_cell_measurement_reflns_used    2869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8436
_cell_measurement_theta_min      2.2048
_cell_volume                     1044.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8121
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0395P)^2^+0.6397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                1783
_reflns_number_total             2048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2331.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232949
_cod_database_fobs_code          2232949