<i>trans</i>-Diaquabis[4-carboxy-5-carboxylato-2-(pyridin-1-ium-4-yl)-1<i>H</i>-imidazol-1-ido-κ^2^<i>N</i>^1^,<i>O</i>^5^]cobalt(II)
Sun, Lin; Huang, Yu Hua; Chen, Ting Ting; Deng, Hong; Acta Crystallographica Section E 67 (2011) m1257–; doi:10.1107/S1600536811032545

data_2231402
_publ_section_title
;
 <i>trans</i>-Diaquabis[4-carboxy-5-carboxylato-2-(pyridin-1-ium-4-yl)-1<i>H</i>-imidazol-1-ido-\k^2^<i>N</i>^1^,<i>O</i>^5^]cobalt(II)
;
_journal_coeditor_code           BT5574
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1257
_journal_paper_doi               10.1107/S1600536811032545
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C10 H6 N3 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H16 Co N6 O10'
_chemical_formula_sum            'C20 H16 Co N6 O10'
_chemical_formula_weight         559.32
_chemical_name_systematic
;
<i>trans</i>-Diaquabis[4-carboxy-5-carboxylato-2-(pyridin-1-ium-4-yl)-
1<i>H</i>-imidazol-1-ido-\k^2^<i>N</i>^1^,<i>O</i>^5^]cobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.383(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4146(17)
_cell_length_b                   20.190(5)
_cell_length_c                   13.361(3)
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.54
_cell_volume                     1983.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT  (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4997
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1775
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+5.2791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1480
_reflns_number_total             1775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5574.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231402
_cod_database_fobs_code          2231402