Two cobalt(III) mono-dimethylglyoximates isolated from one reaction
Czapik, Agnieszka; Gdaniec, Maria; Acta Crystallographica Section C 66 (2010) m257–m262; doi:10.1107/S0108270110032968

data_2017830
_publ_section_title
;
 Two cobalt(III) mono-dimethylglyoximates isolated from one reaction
;
_journal_coeditor_code           GG3237
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m257
_journal_page_last               m262
_journal_paper_doi               10.1107/S0108270110032968
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
;
[Co2 (C4 H6 N2 O2) (C4 H7 N2 O2) (C12 H8 N2)4] , (N O3)3 , 2C2 H6 O , 1.87H2 O
;
_chemical_formula_moiety
'C56 H45 Co2 N12 O4 3+ , 3N O3 - , 2C2 H6 O , 1.87H2 O'
_chemical_formula_sum            'C60 H60.74 Co2 N15 O16.87'
_chemical_formula_weight         1379.76
_chemical_name_systematic
;
[\m-hydrogen
bis(<i>N</i>,<i>N</i>'-dioxidobutane-2,3-diimine)]tetrakis(1,10-
phenanthroline)cobalt(III) trinitrate ethanol disolvate 1.87-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.353(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0680(8)
_cell_length_b                   16.0170(5)
_cell_length_c                   20.0130(8)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.82
_cell_volume                     5921.4(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford XcaliburE 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25463
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2859
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                3075
_reflns_number_total             5211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3237.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017830
_cod_database_fobs_code          2017830