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_4318411
_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         558.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 95.27(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.131(3)
_cell_length_b                   26.305(5)
_cell_length_c                   15.790(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5017(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9847
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.839
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0052(9)
_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   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.737
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1801P)^2^+4.4851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                7271
_reflns_number_total             9847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025534a_s1_2.cif
_cod_data_source_block           legrid(5')
_cod_original_cell_volume        5017.4(8)
_cod_database_code               4318411