Crystal structure of tetraaquabis(1,3-benzimidazol-3-ium-1,3-diacetato)zinc(II) monohydrate, Zn(C11H9N2O4)2(H2O)4 · H2O
Yang Shen; Duan Qiu; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 121–; doi:

data_8103311
_publ_section_title
;
 Crystal structure of
 tetraaquabis(1,3-benzimidazol-3-ium-1,3-diacetato)zinc(II) monohydrate,
 Zn(C11H9N2O4)2(H2O)4 &#x00B7; H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         '2(C11 H9 N2 O4), H8 Zn O4, H2 O'
_chemical_formula_sum            'C22 H28 N4 O13 Zn'
_chemical_formula_weight         621.85
_chemical_name_systematic
;
Tetraaquabis[1-(carboxylatomethyl)-1,3-benzimidazol-3-ium-3-acetato]
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                81.61(3)
_cell_angle_beta                 75.99(2)
_cell_angle_gamma                77.98(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4065(15)
_cell_length_b                   9.4100(19)
_cell_length_c                   9.6691(19)
_cell_measurement_reflns_used    5797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.2
_cell_volume                     636.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXL97 '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5548
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.03108
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.3043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.09107
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                2334
_reflns_number_total             2500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-3627.cff
_cod_data_source_block           I
_cod_database_code               8103311