[(<i>R</i>)-1,2-Bis(allyloxycarbonyl)ethyl]bis(dimethylglyoximato-<i>N</i>,<i>N</i>')[(<i>R</i>)-1-phenylethylamine]cobalt(III)
Sato, H.; Sakai, Y.; Ohashi, Y.; Arai, Y.; Ohgo, Y.; Acta Crystallographica Section C 52 (1996) 1086–1089; doi:10.1107/S0108270195014399

data_2004828
_publ_section_title
'[(<i>R</i>)-1,2-Bis(allyloxycarbonyl)ethyl]bis(dimethylglyoximato-<i>N</i>,<i>N</i>')[(<i>R</i>)-1-phenylethylamine]cobalt(III)'
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1086
_journal_page_last               1089
_journal_paper_doi               10.1107/S0108270195014399
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Co(C4 H7 N2 O2)2(C10 H13 O4)(C8 H11 N)]'
_chemical_formula_structural     '[Co(C4 H7 N2 O2)2(C10 H13 O4)(C8 H11 N)]'
_chemical_formula_sum            'C26 H38 Co N5 O8'
_chemical_formula_weight         607.54
_chemical_name_systematic
;
[(R)-1,2-diallyoxycarbonylethyl][bis(dimethylglyoximato)]
[(R)-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'
_cell_angle_alpha                90.
_cell_angle_beta                 89.98(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.083(3)
_cell_length_b                   12.267(3)
_cell_length_c                   9.967(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.0
_cell_volume                     1477.3(5)
_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    TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3711
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        -1.9
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.02(2)'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0617P)^2^ + 0.2682P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_obs         0.097
_reflns_number_observed          3218
_reflns_number_total             3546
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            as1195.cif
_cod_data_source_block           1
_cod_original_cell_volume        1477.5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004828