Bis[tris(oxamide dioxime-κ^2^<i>N</i>,<i>N</i>')cobalt(III)] oxalate bis(sulfate) dodecahydrate
Belombe, Michel M.; Nenwa, Justin; Gouet Bebga; Fokwa, Boniface P. T.; Dronskowski, Richard; Acta Crystallographica Section E 63 (2007) m2037–m2038; doi:10.1107/S1600536807031169

data_2214671
_publ_section_title
;
 Bis[tris(oxamide dioxime-\k^2^<i>N</i>,<i>N</i>')cobalt(III)] oxalate
 bis(sulfate) dodecahydrate
;
_journal_coeditor_code           HB2446
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2037
_journal_page_last               m2038
_journal_paper_doi               10.1107/S1600536807031169
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C2 H6 N4 O2)3]2 (C2 O4) (S O4)2, 12H2 O'
_chemical_formula_moiety
'2(C6 H18 Co N12 O6 3+), C2 O4 2-, 2(S O4 2-), 12(H2 O)'
_chemical_formula_sum            'C14 H60 Co2 N24 O36 S2'
_chemical_formula_weight         1314.78
_chemical_name_systematic
;
Bis[tris(oxamide dioxime-\k^2^<i>N</i>,<i>N</i>')cobalt(III)] oxalate
bis(sulfate) dodecahydrate
;
_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                65.494(2)
_cell_angle_beta                 83.088(2)
_cell_angle_gamma                86.735(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4298(10)
_cell_length_b                   11.7820(12)
_cell_length_c                   12.8118(13)
_cell_measurement_reflns_used    20047
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.76
_cell_volume                     1285.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20047
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0654P)^2^+0.8468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                5173
_reflns_number_total             7453
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            hb2446.cif
_cod_data_source_block           I
_cod_database_code               2214671
_cod_database_fobs_code          2214671