Bis[2,3-butanedione dioximato(1‒)-<i>N</i>,<i>N</i>'](pyridine){[(<i>R</i>)-5,6,7,8-tetrahydro-8-indolizinyl]methyl}cobalt(III)
Gage, Jennifer L.; Weakley, Timothy J.R.; Branchaud, Bruce P.; Acta Crystallographica Section C 54 (1998) 22–24; doi:10.1107/S0108270197012663

data_2006927
_publ_section_title
;Bis[2,3-butanedione
 dioximato(1--)-<i>N</i>,<i>N</i>'](pyridine){[(<i>R</i>)-5,6,7,8-tetrahydro-8-indolizinyl]methyl}cobalt(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              22
_journal_page_last               24
_journal_paper_doi               10.1107/S0108270197012663
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C4 H7 N2 O2)2 (C9 H12 N) (C5 H5 N)]'
_chemical_formula_sum            'C22 H31 Co N6 O4'
_chemical_formula_weight         502.46
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2790(10)
_cell_length_b                   17.633(2)
_cell_length_c                   15.5050(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     2434.3(4)
_computing_cell_refinement       'CAD-4/PC Software'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed Xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4714
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'azimuthal scans'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         4414
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.082
_reflns_number_observed          3610
_reflns_number_total             4414
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            fr1066.cif
_cod_data_source_block           C22H31CoN6O4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 66 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2434.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C22 H31 Co N6 O4 '
_cod_database_code               2006927