Metal Coordination by Sterically Hindered Heterocyclic Ligands, Including 2-Vinylpyridine, Assessed by Investigation of Cobaloximes
Siega, Patrizia; Randaccio, Lucio; Marzilli, Patricia A.; Marzilli, Luigi G.; Inorganic Chemistry 45 (2006) 3359–3368; doi:10.1021/ic051383a

data_4331678
_publ_section_title
;
 Metal Coordination by Sterically Hindered Heterocyclic Ligands, Including
 2-Vinylpyridine, Assessed by Investigation of Cobaloximes
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3359
_journal_page_last               3368
_journal_paper_doi               10.1021/ic051383a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C16 H24 Co N5 O4'
_chemical_formula_weight         409.33
_chemical_name_systematic
; 
 ? 
;
_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                91.552(6)
_cell_angle_beta                 91.931(7)
_cell_angle_gamma                116.729(5)
_cell_formula_units_Z            2
_cell_length_a                   8.879(3)
_cell_length_b                   9.144(3)
_cell_length_c                   12.123(4)
_cell_measurement_reflns_used    1917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.523
_cell_measurement_theta_min      2.496
_cell_volume                     877.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1786
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7166
_diffrn_reflns_theta_full        32.94
_diffrn_reflns_theta_max         32.94
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.539325
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2, SHELXTL 5.1, Sheldrick,2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.936
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                2666
_reflns_number_total             5686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051383asup1.cif
_cod_data_source_block           CH3Co(DH)2(2-vinylpyridine)_compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        877.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331678