<i>trans</i>-Diaquabis[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^]cobalt(II)
Zhan, Qing-Guang; Acta Crystallographica Section E 67 (2011) m1186–; doi:10.1107/S1600536811029618

data_2231686
_publ_section_title
;
 <i>trans</i>-Diaquabis[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^]cobalt(II)
;
_journal_coeditor_code           RZ2627
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1186
_journal_paper_doi               10.1107/S1600536811029618
_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[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4-
carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^]cobalt(II)
;
_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                81.598(2)
_cell_angle_beta                 83.290(2)
_cell_angle_gamma                67.755(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0240(9)
_cell_length_b                   8.8770(12)
_cell_length_c                   9.3240(12)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.21
_cell_volume                     531.12(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2936
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.7652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0385P)^2^+0.3865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                1589
_reflns_number_total             2052
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2627.cif
_cod_data_source_block           I
_cod_database_code               2231686
_cod_database_fobs_code          2231686