Catalytic C-C Bond Formation Accomplished by Selective C-F Activation of Perfluorinated Arenes
Thomas Schaub; Marc Backes; Udo Radius; Journal of the American Chemical Society 128 (2006) 15964–15965; doi:10.1021/ja064068b

data_4111188
_publ_contact_author_address
;
Institut fuer Anorganische Chemie
University of Karlsruhe
Engesserstr. 15
76131 Karlsruhe
GERMANY
;
_publ_contact_author_email       radius@aoc1.uni-karlsruhe.de
_publ_contact_author_fax         'Int + 721 608 8440'
_publ_contact_author_name        'Dr. Udo Radius'
_publ_contact_author_phone       'Int + 721 608 8097'
_publ_section_title
;
 Catalytic C-C Bond Formation Accomplished by Selective C-F Activation of
 Perfluorinated Arenes
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15964
_journal_page_last               15965
_journal_paper_doi               10.1021/ja064068b
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C27 H37 F8 N4 Ni O0.5'
_chemical_formula_weight         636.32
_chemical_name_systematic
; 
Bis-{1,3-di(isopropyl)-imidazol-2-ylidene}(heptafluorotolyl)(fluoro)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 + manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.069(4)
_cell_length_b                   10.2951(9)
_cell_length_c                   24.3702(18)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.1
_cell_volume                     6232(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.467
_diffrn_measured_fraction_theta_max 0.467
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       rotation
_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  0.1431
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14046
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                2151
_reflns_number_total             3806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064068bsi20060609_084133_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0825P)^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^)+(0.0825P)^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_cell_volume        6232.1(10)
_cod_original_formula_sum        'C27 H37 F8 N4 Ni O0.50'
_cod_database_code               4111188