Conversion of alkanenitriles to amidines and carboxylic acids mediated by a cobalt(II)–ketoxime system
Kopylovich, Maximilian N.; Kukushkin, Vadim Yu.; Guedes da Silva, M. Fátima C.; Haukka, Matti; Fraústo da Silva, João J. R.; Pombeiro, Armando J. L.; Journal of the Chemical Society, Perkin Transactions 1  (2001) 1569–; doi:10.1039/b101337h

data_7216871
_publ_section_title
;
 Conversion of alkanenitriles to amidines and carboxylic acids mediated by
 a cobalt(II)--ketoxime system&#x200A;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1569
_journal_paper_doi               10.1039/b101337h
_journal_year                    2001
_chemical_formula_sum            'C2 H7 Co0.5 N2 O5'
_chemical_formula_weight         168.56
_chemical_name_common            '[Co(H2O)4(MeCN)2][NO3]'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.723(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8179(10)
_cell_length_b                   12.7715(8)
_cell_length_c                   7.9825(6)
_cell_measurement_temperature    293(2)
_cell_volume                     705.53(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1640
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.267
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             346
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.4129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                1047
_reflns_number_total             1533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101337h.txt
_cod_data_source_block           structure4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        705.53(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C2 H7 Co0.50 N2 O5'
_cod_database_code               7216871