Synthesis, Structural, and Spectroscopic Characterization and Reactivities of Mononuclear Cobalt(III)-Peroxo Complexes
Jaeheung Cho; Ritimukta Sarangi; Hye Yeon Kang; Jung Yoon Lee; Minoru Kubo; Takashi Ogura; Edward I. Solomon; Wonwoo Nam; Journal of the American Chemical Society 132 (2010) 16977–16986; doi:10.1021/ja107177m

data_4103582
_publ_contact_author_address
; Department of Chemistry and Nano Science
  Ewha Womans University
  Seoul 120-750
  Korea
;
_publ_contact_author_email       jaeheung@ewha.ac.kr
_publ_contact_author_name        'Dr. Jaeheung Cho'
_publ_section_title
;
 Synthesis, Structural, and Spectroscopic Characterization and
 Reactivities of Mononuclear Cobalt(III)-Peroxo Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16977
_journal_page_last               16986
_journal_paper_doi               10.1021/ja107177m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C38 H51 B Co N5 O2'
_chemical_formula_weight         679.58
_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           'manual editing of form.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2417(15)
_cell_length_b                   27.912(3)
_cell_length_c                   11.1477(13)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.28
_cell_volume                     3577.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.2248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21911
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.585
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                3286
_reflns_number_total             8229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107177m_si_003.cif
_cod_data_source_block           cho113p21c
_cod_database_code               4103582