Spin Surface Crossing in Chromium-Mediated Olefin Epoxidation with O2
James S. Hess; Somying Leelasubcharoen; Arnold L. Rheingold; Douglas J. Doren; Klaus H. Theopold; Journal of the American Chemical Society 124 (2002) 2454–2455; doi:10.1021/ja0167553

data_4114677
_publ_contact_author
;
Prof. Klaus H. Theopold
Dept. of Chemistry and Biochemistry
University of Delaware
;
_publ_contact_author_email       theopold@udel.edu
_publ_contact_author_fax         '302 831 6335'
_publ_contact_author_phone       '302 831 1546'
_publ_section_title
;
 Spin Surface Crossing in Chromium-Mediated Olefin Epoxidation with O2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2454
_journal_page_last               2455
_journal_paper_doi               10.1021/ja0167553
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C10 H15 Cl2 Cr O'
_chemical_formula_weight         274.12
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.291(2)
_cell_angle_beta                 86.502(2)
_cell_angle_gamma                89.5680(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3902(2)
_cell_length_b                   8.59920(10)
_cell_length_c                   11.0202(4)
_cell_measurement_temperature    223(2)
_cell_volume                     602.40(3)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.636
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                2022
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