Bis(imidazolium) diaquabis(pyridine-2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cobaltate(II) tetrahydrate
Deng, Qian-Jun; Liu, Zhuang-Tian; Zeng, Ming-Hua; Acta Crystallographica Section E 61 (2005) m1514–m1516; doi:10.1107/S1600536805021380

data_2206592
_publ_section_title
;
 Bis(imidazolium)
 diaquabis(pyridine-2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>)cobaltate(II)
 tetrahydrate
;
_journal_coeditor_code           WW6403
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1514
_journal_page_last               m1516
_journal_paper_doi               10.1107/S1600536805021380
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C3 H5 N2)2 [Co (C7 H3 N O4)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         '2C3 H5 N2 +, C14 H10 Co N2 O10 2-, 4H2 O'
_chemical_formula_sum            'C20 H28 Co N6 O14'
_chemical_formula_weight         635.41
_chemical_name_systematic
;
Bis(imidazolium) diaquabis(pyridine-2,5-dicarboxylato-\k^2^N,O)cobaltate(II)
tetrahydrate
;
_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
_cell_angle_alpha                97.70(3)
_cell_angle_beta                 116.80(3)
_cell_angle_gamma                93.26(3)
_cell_formula_units_Z            1
_cell_length_a                   8.844(5)
_cell_length_b                   9.062(4)
_cell_length_c                   9.635(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7
_cell_measurement_theta_min      2
_cell_volume                     677.0(6)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Siemens, 1990)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens R3m'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3153
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0964P)^2^+0.3143P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                2532
_reflns_number_total             2959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6403.cif
_cod_data_source_block           I
_cod_database_code               2206592
_cod_database_fobs_code          2206592