[(<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_2014823
_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 (C4 H8 N O) (C4 H7 N2 O2)2 (C8 H11 N)] , H2 O'
_chemical_formula_moiety         'C20 H33 Co N6 O5 , H2 O'
_chemical_formula_sum            'C20 H35 Co N6 O6'
_chemical_formula_weight         514.47
_chemical_name_common            cobaloxime
_chemical_name_systematic
;
bis(dimethylglyoximato-\k^2^N,N')[(R)-1-(N-methylcarbamoyl)ethyl][(R)-
1-phenylethylamine]cobalt(III) monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1206(19)
_cell_length_b                   14.169(2)
_cell_length_c                   12.372(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.8
_cell_volume                     2475.3(6)
_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    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.1453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4662
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -0.80
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8378
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.800
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1613
_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1749
_reflns_number_total             3581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1367.cif
_cod_data_source_block           II
_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     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2014823
_cod_database_fobs_code          2014823