Molecular Structure of a Cyclopropyl Substituted Vinyl Cation
Andrea Klaer; Wolfgang Saak; Detlev Haase; Thomas Müller; Journal of the American Chemical Society 130 (2008) 14956–14957; doi:10.1021/ja8069055

data_4108651
_publ_section_title
;
 Molecular Structure of a Cyclopropyl Substituted Vinyl Cation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14956
_journal_page_last               14957
_journal_paper_doi               10.1021/ja8069055
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C36 H23 B F20 Si2'
_chemical_formula_weight         902.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.740(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2388(7)
_cell_length_b                   14.3120(6)
_cell_length_c                   18.3101(10)
_cell_measurement_temperature    153(2)
_cell_volume                     3591.4(3)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34103
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.9169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.704
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.704
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                4010
_reflns_number_total             7138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8069055_si_001.cif
_cod_data_source_block           1[B(C6F5)4]
_cod_database_code               4108651