Crystal structure of bis[tris(ethylenediamine)cobalt(III)] pentaoxalatocobaltate(II) tetrahydrate, [Co(C2H8N2)3]2[Co2(C2O4)5] · 4H2O
Jaeun Kang; Seungmoon Pyo; Hoseop Yun; Junghwan Do; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 353–; doi:

data_8103112
_publ_section_title
;
 Crystal structure of bis[tris(ethylenediamine)cobalt(III)]
 pentaoxalatocobaltate(II) tetrahydrate, [Co(C2H8N2)3]2[Co2(C2O4)5]
 &#x00B7; 4H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              353
_journal_volume                  226
_journal_year                    2011
_chemical_formula_structural     '[Co(C2 H8 N2)3]2 [Co2(C2 O4)5].4(H2 O)'
_chemical_formula_sum            'C22 H56 Co4 N12 O24'
_chemical_formula_weight         1108.51
_chemical_name_systematic
;
bis[tris(ethylenediamine)cobalt(II)]pentaoxalatocobaltate(III) 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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-11-26 # Formatted by publCIF
;
_cell_angle_alpha                100.85(3)
_cell_angle_beta                 92.14(3)
_cell_angle_gamma                93.57(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9875(16)
_cell_length_b                   10.218(2)
_cell_length_c                   12.873(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1028.6(4)
_computing_cell_refinement       'RapidAuto (Rigaku, 2005)'
_computing_data_collection       'RapidAuto (Rigaku, 2005)'
_computing_data_reduction        'RapidAuto (Rigaku, 2005)'
_computing_molecular_graphics    'Diamond [14]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[13]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)[13]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'Regaku R-AXIS RAPID diffractometer'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10220
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0684P)^2^+1.1077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                4070
_reflns_number_total             4659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3315.cff
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103112