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_2017831
_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
'[Co (C4 H7 N2 O2) (C12 H8 N2)2] (N O3)2 , C2 H6 O , 0.40H2 O'
_chemical_formula_moiety
'C28 H23 Co N6 O2 2+ , 2N O3 - , C2 H6 O , 0.40H2 O'
_chemical_formula_sum            'C30 H29.8 Co N8 O9.4'
_chemical_formula_weight         711.79
_chemical_name_systematic
;
[<i>N</i>-hydroxy-<i>N</i>'-oxidobutane-2,3-diimine(1-)-
\k^2^<i>N</i>,<i>N</i>']bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>)cobalt(III) dinitrate ethanol monosolvate 0.4-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.75870(10)
_cell_length_b                   11.97630(10)
_cell_length_c                   18.2055(2)
_cell_measurement_reflns_used    8290
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      65.24
_cell_measurement_theta_min      4.64
_cell_volume                     2979.11(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova Cu X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14572
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         6.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.150
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0786P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                4545
_reflns_number_total             5254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3237.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H29.80 Co N8 O9.40'
_cod_database_code               2017831
_cod_database_fobs_code          2017831