Making a Robust Carbon-Cobalt(III) Bond
Erik Larsen; Anders Østergaard Madsen; Pauli Kofod; Yong Sheng Song; Inorganic Chemistry 48 (2009) 7159–7164; doi:10.1021/ic900397r

data_4302824
_publ_contact_author_address
;IGV, Life, Copenhagen University
40, Thorvaldsensvej
DK-1871 Frederiksberg C
Copenhagen, Denmark
;
_publ_contact_author_email       erik@life.ku.dk
_publ_contact_author_name        'Professor Erik Larsen'
_publ_section_title
;
Making a Robust Carbon-Cobalt(III) Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7159
_journal_page_last               7164
_journal_paper_doi               10.1021/ic900397r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         ' C12 H31 Co N5 S, O2, H2 O, 3(Br)'
_chemical_formula_sum            'C12 H33 Br3 Co N5 O3 S'
_chemical_formula_weight         626.1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1480(13)
_cell_length_b                   15.0310(10)
_cell_length_c                   18.1150(11)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    122.4(5)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      1.76
_cell_volume                     2218.6(4)
_computing_cell_refinement       'Nonius Collect postrefinement'
_computing_data_collection       'Nonius Collect suite'
_computing_data_reduction        'Nonius Collect suite'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.4(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69985
_diffrn_reflns_theta_full        35.06
_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    6.291
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PLATON (Spek, A.L. 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                8760
_reflns_number_total             9706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900397r_si_001.cif
_cod_data_source_block           kcd466
_cod_database_code               4302824