(2-Carbamoylethyl)bis(dimethylglyoximato-<i>N</i>,<i>N</i>')[(<i>R</i>)-1-(1-naphthyl)ethylamine]cobalt(III) ethanol solvate and bis(dimethylglyoximato-<i>N</i>,<i>N</i>')[2-(<i>N</i>-methylcarbamoyl)ethyl][methyl (<i>S</i>)-phenylalaninate-<i>N</i>]cobalt(III)
Ohgo, Yoshiki; Ohashi, Yuji; Hagiwara, Mieko; Shida, Mitsuru; Arai, Yoshifusa; Takeuchi, Seiji; Ohgo, Yoshiaki; Acta Crystallographica Section C 56 (2000) 1062–1064; doi:10.1107/S010827010000826X

data_2011319
_publ_section_title
;(2-Carbamoylethyl)bis(dimethylglyoximato-<i>N</i>,<i>N</i>')[(<i>R</i>)-1-(1-naphthyl)ethylamine]cobalt(III)
 ethanol solvate and
 bis(dimethylglyoximato-<i>N</i>,<i>N</i>')[2-(<i>N</i>-methylcarbamoyl)ethyl][methyl
 (<i>S</i>)-phenylalaninate-<i>N</i>]cobalt(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1062
_journal_page_last               1064
_journal_paper_doi               10.1107/S010827010000826X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Co(C4 H7 N2 O2 )2 (C4 H8 NO)(C10 H13 NO2 )]'
_chemical_formula_moiety         'C22 H35 Co1 N6 O7'
_chemical_formula_sum            'C22 H35 Co N6 O7'
_chemical_formula_weight         554.49
_chemical_name_systematic
;Bis(dimethylglyoximato)
[2-(methylcarbamoyl)ethyl][methyl (S)-phenylalaninate]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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.097(4)
_cell_length_b                   10.914(3)
_cell_length_c                   11.178(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      12.50
_cell_volume                     1353.3(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992a)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software. Data Reduction: TEXSAN (Molecular
Structure Corporation, 1992b)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SAPI-91(Molecular Structure Corporation, 1992)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'RIGAKU AFC5'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0246
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3291
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .684
_exptl_absorpt_correction_T_max  .726
_exptl_absorpt_correction_T_min  .726
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .50
_refine_diff_density_max         1.396
_refine_diff_density_min         -.294
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          .0542
_refine_ls_R_factor_gt           .0461
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.0925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1359
_reflns_number_gt                2981
_reflns_number_total             3291
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gd1103.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.0925P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.0925P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1353.3(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C22 H35 Co1 N6 O7'
_cod_database_code               2011319
_cod_database_fobs_code          2011319