Diaqua[5,5'-dicarboxy-2,2'-(ethane-1,2-diyl)bis(1<i>H</i>-imidazole-4-carboxylato)]cobalt(II)
Wang, Ying; Gao, Xin-Lian; Acta Crystallographica Section E 67 (2011) m815–; doi:10.1107/S1600536811019672

data_2230520
_publ_section_title
;
 Diaqua[5,5'-dicarboxy-2,2'-(ethane-1,2-diyl)bis(1<i>H</i>-imidazole-4-carboxylato)]cobalt(II)
;
_journal_coeditor_code           WM2487
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m815
_journal_paper_doi               10.1107/S1600536811019672
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C12 H8 N4 O8) (H2 O)2]'
_chemical_formula_moiety         'C12 H12 Co N4 O10'
_chemical_formula_sum            'C12 H12 Co N4 O10'
_chemical_formula_weight         431.19
_chemical_name_systematic
;
Diaqua[5,5'-dicarboxy-2,2'-(ethane-1,2-diyl)bis(1<i>H</i>-imidazole-4-
carboxylato)]cobalt(II)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.683(5)
_cell_length_b                   27.885(6)
_cell_length_c                   8.7340(17)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8167
_cell_measurement_theta_min      2.5792
_cell_volume                     6011(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'XP in 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_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7187
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.351
_refine_ls_abs_structure_details 'Flack (1983), 1126 Friedel pairs'
_refine_ls_abs_structure_Flack   0.20(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2693
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2223
_reflns_number_total             2693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2487.cif
_cod_data_source_block           I
_cod_original_cell_volume        6012(2)
_cod_database_code               2230520
_cod_database_fobs_code          2230520