(3-Carboxy-5-sulfonatobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II) monohydrate
Chen, Li-Juan; Lin, Shen; Yang, Ming-Xing; Wu, Xiao-Yuan; Acta Crystallographica Section E 65 (2009) m413–m414; doi:10.1107/S1600536809009180

data_2221399
_publ_section_title
;(3-Carboxy-5-sulfonatobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II)
 monohydrate
;
_journal_coeditor_code           HY2185
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m413
_journal_page_last               m414
_journal_paper_doi               10.1107/S1600536809009180
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C8 H4 O7 S) (C12 H9 N3)2], H2 O'
_chemical_formula_moiety         'C32 H22 N6 O7 S Zn, H2 O'
_chemical_formula_sum            'C32 H24 N6 O8 S Zn'
_chemical_formula_weight         718.00
_chemical_name_systematic
;
(3-Carboxy-5-sulfonatobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)bis[2-(2-
pyridyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II)
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.187(10)
_cell_angle_beta                 68.376(13)
_cell_angle_gamma                87.122(17)
_cell_formula_units_Z            2
_cell_length_a                   11.086(4)
_cell_length_b                   12.695(5)
_cell_length_c                   13.347(4)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      2.3921
_cell_volume                     1543.2(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12166
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0855P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                3857
_reflns_number_total             6935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2185.cif
_cod_data_source_block           I
_cod_database_code               2221399
_cod_database_fobs_code          2221399