Tetraaquabis(2-methylbenzimidazolium-1,3-diacetato-κ<i>O</i>)zinc(II) tetrahydrate
Lian, Heng-Chi; Ni, Qing-Ling; Jiang, Xuan-Feng; Cen, Zhong-Min; Lin, Jia-Huang; Acta Crystallographica Section E 65 (2009) m1091–; doi:10.1107/S1600536809031766

data_2223104
_publ_section_title
;
 Tetraaquabis(2-methylbenzimidazolium-1,3-diacetato-\k<i>O</i>)zinc(II)
 tetrahydrate
;
_journal_coeditor_code           HK2732
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1091
_journal_paper_doi               10.1107/S1600536809031766
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C12 H11 N2 O4)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C24 H30 N4 O12 Zn, 4(H2 O)'
_chemical_formula_sum            'C24 H38 N4 O16 Zn'
_chemical_formula_weight         703.95
_chemical_name_systematic
;
Tetraaquabis(2-methylbenzimidazolium-1,3-diacetato-\k<i>O</i>)zinc(II)
tetrahydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.467(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2749(9)
_cell_length_b                   21.265(3)
_cell_length_c                   9.7794(12)
_cell_measurement_reflns_used    3729
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.35
_cell_volume                     1464.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7436
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0541P)^2^+0.4211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                2582
_reflns_number_total             3202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2732.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223104
_cod_database_fobs_code          2223104