New Alkyl-Cobalt(III) Complexes Containing Chiral Centers in the Chelating System
Renata Dreos; Alessandro Felluga; Giorgio Nardin; Lucio Randaccio; Mauro Sandri; Giovanni Tauzher; Inorganic Chemistry 41 (2002) 4548–4554; doi:10.1021/ic025534a

data_4318410
_publ_section_title
;
 New Alkyl-Cobalt(III) Complexes Containing Chiral Centers in the
 Chelating System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4548
_journal_page_last               4554
_journal_paper_doi               10.1021/ic025534a
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C21 H32 Cl Co N6 O6'
_chemical_formula_weight         558.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 108.33(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.321(4)
_cell_length_b                   11.195(2)
_cell_length_c                   14.124(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2599.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6348
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.70
_exptl_absorpt_coefficient_mu    0.810
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.1110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5742
_reflns_number_total             6342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025534a_s1_1.cif
_cod_data_source_block           colcud(4')
_cod_original_cell_volume        2599.7(6)
_cod_database_code               4318410