\ Tetraaquabis(2-methyl-1<i>H</i>-benzimidazolium-1,3-diacetato-κ<i>O</i>)\ cobalt(II) tetrahydrate
Feng, Xiu-Ling; Zhang, Yu-Ping; Acta Crystallographica, Section E 67 (2011) m1170–m1170; doi:10.1107/S1600536811029059

data_2230976
_publ_section_title
;
 \
 Tetraaquabis(2-methyl-1<i>H</i>-benzimidazolium-1,3-diacetato-\k<i>O</i>)\
 cobalt(II) tetrahydrate
;
_journal_coeditor_code           HY2449
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1170
_journal_page_last               m1170
_journal_paper_doi               10.1107/S1600536811029059
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C12 H11 N2 O4)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C24 H30 Co N4 O12, 4(H2 O)'
_chemical_formula_sum            'C24 H38 Co N4 O16'
_chemical_formula_weight         697.51
_chemical_name_systematic
;
Tetraaquabis(2-methyl-1<i>H</i>-benzimidazolium-
1,3-diacetato-\k<i>O</i>)cobalt(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                 104.9070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2930(7)
_cell_length_b                   21.240(2)
_cell_length_c                   9.8123(11)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.057
_cell_measurement_theta_min      2.88
_cell_volume                     1468.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7434
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1922
_reflns_number_total             2594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2449.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230976
_cod_database_fobs_code          2230976