Oxidations of Hydrocarbons by Manganese(III) Tris(hexafluoroacetylacetonate)
Jasmine R. Bryant; Janelle E. Taves; James M. Mayer; Inorganic Chemistry 41 (2002) 2769–2776; doi:10.1021/ic025541z

data_4317999
_publ_contact_author
;
    J. M. Mayer
    Department of Chemistry
    University of Washington
    Seattle, WA 98195
    USA
;
_publ_section_title
;
 Oxidations of Hydrocarbons by Manganese(III)
 Tris(hexafluoroacetylacetonate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2769
_journal_page_last               2776
_journal_paper_doi               10.1021/ic025541z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C25 H13 F18 Fe Mn O6'
_chemical_formula_sum            'C25 H13 F18 Fe Mn O6'
_chemical_formula_weight         862.14
_chemical_name_systematic
;
Cp2FeMn
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.187(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5403(3)
_cell_length_b                   20.3938(9)
_cell_length_c                   18.3572(7)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    296(2)
_cell_volume                     3146.9(2)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58116
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.8239
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_type   scalepack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.346
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2599
_reflns_number_gt                3455
_reflns_number_total             8084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025541z_s2_1.cif
_cod_data_source_block           Cp2FeMn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1484P)^2^+0.0000P] 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^)+(0.1484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4317999