4,4'-(Ethane-1,2-diyl)dipyridinium di-μ-citrato-bis[aquacobaltate(II)]
Jian Yu; Acta Crystallographica Section E 63 (2007) m2729–m2729; doi:10.1107/S1600536807049124

data_2215880
_publ_section_title
;
 4,4'-(Ethane-1,2-diyl)dipyridinium
 di-\m-citrato-bis[aquacobaltate(II)]
;
_journal_coeditor_code           DN2240
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2729
_journal_page_last               m2729
_journal_paper_doi               10.1107/S1600536807049124
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C12 H14 N2) [Co2 (C6 H4 O7)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H12 Co2 O16, C12 H14 N2'
_chemical_formula_sum            'C24 H26 Co2 N2 O16'
_chemical_formula_weight         716.33
_chemical_name_systematic
;
4,4'-(Ethane-1,2-diyl)dipyridinium di-\m-citrato-bis[aquacobaltate(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                65.2420(10)
_cell_angle_beta                 72.8030(10)
_cell_angle_gamma                85.0040(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2975(6)
_cell_length_b                   9.2340(6)
_cell_length_c                   9.9647(7)
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.35
_cell_volume                     661.72(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5003
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                1949
_reflns_number_total             2437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2240.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2215880
_cod_database_fobs_code          2215880