Hydrocarbon Oxidation by Bis-μ-oxo Manganese Dimers: Electron Transfer, Hydride Transfer, and Hydrogen Atom Transfer Mechanisms
Anna S. Larsen; Kun Wang; Mark A. Lockwood; Gordon L. Rice; Tae-Jin Won; Scott Lovell; Martin Sadílek; František Tureček; James M. Mayer; Journal of the American Chemical Society 124 (2002) 10112–10123; doi:10.1021/ja020204a

data_4115070
_publ_contact_author
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    J. M. Mayer
    Department of Chemistry
    University of Washington
    Seattle, WA 98195
    USA
;
_publ_contact_author_email       mayer@chem.washington.edu
_publ_section_title
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 Hydrocarbon Oxidation by Bis-\m-oxo Manganese Dimers: Electron Transfer,
 Hydride Transfer, and Hydrogen Atom Transfer Mechanisms
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10112
_journal_page_last               10123
_journal_paper_doi               10.1021/ja020204a
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C24 H16 Cl2 Mn N4 O8'
_chemical_formula_sum            'C24 H16 Cl2 Mn N4 O8'
_chemical_formula_weight         614.25
_chemical_name_systematic
;                                                                               
 Mn(h1-OClO3)2(phen)2 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3940(4)
_cell_length_b                   9.2276(4)
_cell_length_c                   19.3499(8)
_cell_measurement_reflns_used    401
_cell_measurement_temperature    161(2)
_cell_volume                     2391.54(16)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Xtal_GX'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.731
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_diffrn_measurement_method       '\f rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50556
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  'not available'
_exptl_absorpt_correction_T_min  'not available'
_exptl_absorpt_correction_type   'HKL SCALEPACK'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+9.8870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                1973
_reflns_number_total             2540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020204a.cif
_cod_data_source_block           Mn(h1-OClO3)2(phen)2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+9.8870P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+9.8870P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4115070