Hydrogen Atom Abstraction by a Chromium(IV) Oxo Complex Derived from O2
Kun Qin; Christopher D. Incarvito; Arnold L. Rheingold; Klaus H. Theopold; Journal of the American Chemical Society 124 (2002) 14008–14009; doi:10.1021/ja028382r

data_4115338
_publ_section_title
;
 Hydrogen Atom Abstraction by a Chromium(IV) Oxo Complex Derived from O2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14008
_journal_page_last               14009
_journal_paper_doi               10.1021/ja028382r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C64 H67 B2 Cl0 Cr F24 N8 O'
_chemical_formula_weight         1493.88
_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                 100.0500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8242(9)
_cell_length_b                   19.6196(9)
_cell_length_c                   19.2891(9)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.112
_cell_measurement_theta_min      2.334
_cell_volume                     7014.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34239
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.9224
_exptl_absorpt_correction_type   'empirical from SADABS'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       brown
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.291
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+7.4510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                10389
_reflns_number_total             14646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028382r-2_s2_1.cif
_cod_data_source_block           kun03
_cod_database_code               4115338