[(<i>S</i>)-1-Carbamoylethyl]bis(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')[(<i>S</i>)-1-phenylethylamine]cobalt(III) and bis(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')[(<i>R</i>)-1-(<i>N</i>-methylcarbamoyl)ethyl][(<i>R</i>)-1-phenylethylamine]cobalt(III) monohydrate
Orisaku, Keiko Komori; Hagiwara, Mieko; Ohgo, Yoshiki; Arai, Yoshifusa; Ohgo, Yoshiaki; Acta Crystallographica Section C 61 (2005) m190–m193; doi:10.1107/S0108270105004725

data_2014822
_publ_section_title
;[(<i>S</i>)-1-Carbamoylethyl]bis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')[(<i>S</i>)-1-phenylethylamine]cobalt(III)
 and
 bis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')[(<i>R</i>)-1-(<i>N</i>-methylcarbamoyl)ethyl][(<i>R</i>)-1-phenylethylamine]cobalt(III)
 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m190
_journal_page_last               m193
_journal_paper_doi               10.1107/S0108270105004725
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C3 H6 N O) (C4 H7 N2 O2)2 (C8 H11 N)]'
_chemical_formula_moiety         'C19 H31 Co N6 O5'
_chemical_formula_sum            'C19 H31 Co N6 O5'
_chemical_formula_weight         482.43
_chemical_name_common            cobaloxime
_chemical_name_systematic
;
[(S)-1-Carbamoylethyl]bis(dimethylglyoximato-\k^2^N,N')[(S)-1-
phenylethylamine]cobalt(III)
;
_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'
_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                 93.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.743(2)
_cell_length_b                   14.696(3)
_cell_length_c                   8.565(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.6
_cell_volume                     1098.7(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics
'SV (Nemoto & Ohashi, 1993) and ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN88 (Debaerdemaeker, 1988)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3200
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0.68
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.225
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                2404
_reflns_number_total             2624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1367.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014822
_cod_database_fobs_code          2014822