(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_2011318
_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 (C3 H6 NO)(C12 H13 N)] , C2 H6 O'
_chemical_formula_moiety         'C25 H39 Co1 N6 O6'
_chemical_formula_sum            'C25 H39 Co N6 O6'
_chemical_formula_weight         578.55
_chemical_name_systematic
;(2-Carbamoylethyl)bis(dimethylglyoximato)
[(R)-1-(1-naphthyl)ethylamine]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                 105.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.852(3)
_cell_length_b                   15.962(5)
_cell_length_c                   11.951(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      12.50
_cell_volume                     1443.5(9)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992a)
;
_computing_data_reduction
;
TEXSAN (Molecular
Structure Corporation, 1992b)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SAPI-91 (Fan, 1991)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    .0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3442
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .642
_exptl_absorpt_correction_T_max  .939
_exptl_absorpt_correction_T_min  .740
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             612
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.052
_refine_diff_density_min         -.393
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          .0619
_refine_ls_R_factor_gt           .0539
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1238
_reflns_number_gt                3097
_reflns_number_total             3442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1103.cif
_cod_data_source_block           I
_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^)+(0.0887P)^2^] 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^)+(0.0887P)^2^]
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        1443.6(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H33 Co1 N6 O5 , C2 H6 O'
_cod_database_code               2011318
_cod_database_fobs_code          2011318