A Nucleophilic Chromium(V) Dioxo Radical Anion
Aaron L. Odom; Daniel J. Mindiola; Christopher C. Cummins; Inorganic Chemistry 38 (1999) 3290–3295; doi:10.1021/ic981403r

data_4322129
_publ_contact_author
;
Christopher C. Cummins
    Massachusetts Institute of Technology
    Department of Chemistry
    77 Massachusetts Ave.
    Cambridge, MA 02139
    USA
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_fax         '(1) 617 253 7030'
_publ_contact_author_phone       '(1) 617 253 5332'
_publ_section_title
;
 A Nucleophilic Chromium(V) Dioxo Radical Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3290
_journal_page_last               3295
_journal_paper_doi               10.1021/ic981403r
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C40 H45 Cr F2 N2 O2 Si'
_chemical_formula_weight         703.87
_chemical_name_systematic
; 
 Chromium(V)mon-oxo-bis(tert-butyl, 2,5-fluoro-methyl-anilide)triphenylsiloxide.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                80.855(2)
_cell_angle_beta                 81.889(2)
_cell_angle_gamma                72.625(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6227(9)
_cell_length_b                   10.3127(10)
_cell_length_c                   19.649(2)
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.09
_cell_volume                     1828.2(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5494
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   1.218
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_restrained_S_obs      1.218
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_obs          0.0887
_refine_ls_shift/esd_max         0.032
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.9731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1950
_refine_ls_wR_factor_obs         0.1745
_reflns_number_observed          2807
_reflns_number_total             3381
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981403r_2.cif
_cod_data_source_block           j_96118
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.9731P] 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^)+(0.0000P)^2^+16.9731P] 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 1'
_cod_database_code               4322129