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_4322128
_publ_contact_author
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Christopher C. Cummins
    Massachusetts Institute of Technology
    Department of Chemistry
    77 Massachusetts Ave.
    Cambridge, MA 02139
    USA
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_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
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 A Nucleophilic Chromium(V) Dioxo Radical Anion
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_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            'C22 H30 Cr F2 N2 O2'
_chemical_formula_weight         444.48
_chemical_name_systematic
; 
Chromium(VI) dioxo-bis(tert-butyl, 2,5-fluoro-methyl-anilide) 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.173(4)
_cell_length_b                   13.758(6)
_cell_length_c                   16.102(3)
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.95
_cell_volume                     2250.8(14)
_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      188(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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8597
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            intense_blue
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       'black trigonal prisms'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.212
_refine_ls_goodness_of_fit_obs   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_restrained_S_obs      1.226
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          0.0451
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+3.6608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0978
_refine_ls_wR_factor_obs         0.0948
_reflns_number_observed          2968
_reflns_number_total             3209
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981403r_1.cif
_cod_data_source_block           95164
_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^)+(0.0178P)^2^+3.6608P] 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^)+(0.0178P)^2^+3.6608P] 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               4322128