μ-Benzene-1,2,4,5-tetracarboxylato-bis[aquabis(2,2'-bipyridine)cobalt(II)] dodecahydrate
Tabatabaee, Masoumeh; Ghassemzadeh, Mitra; Rezaie, Fatemeh; Khavasi, Hamid Reza; Amini, Mostafa M.; Acta Crystallographica Section E 62 (2006) m2784–m2785; doi:10.1107/S1600536806039559

data_2211232
_publ_section_title
;
 \m-Benzene-1,2,4,5-tetracarboxylato-bis[aquabis(2,2'-bipyridine)cobalt(II)]
 dodecahydrate
;
_journal_coeditor_code           WN2062
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2784
_journal_page_last               m2785
_journal_paper_doi               10.1107/S1600536806039559
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co2 (C10 H2 O8) (C10 H8 N2)4 (H2 O)2], 12H2 O'
_chemical_formula_moiety         'C50 H38 Co2 N8 O10, 12H2 O'
_chemical_formula_sum            'C50 H62 Co2 N8 O22'
_chemical_formula_weight         1244.94
_chemical_name_systematic
;
\m-Benzene-1,2,4,5-tetracarboxylato-bis[aquabis(2,2'-bipyridine)cobalt(II)]
dodecahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.091(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3685(8)
_cell_length_b                   25.5118(19)
_cell_length_c                   10.5823(8)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      1.6
_cell_volume                     2755.9(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19882
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED and X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+1.8338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5942
_reflns_number_total             6612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               2211232
_cod_database_fobs_code          2211232