The crystal structure of the ‘pentamethylcyclopentadienyl cation’ is that of the pentamethylcyclopentenyl cationElectronic supplementary information (ESI) available: DFT calculations. See http://www.rsc.org/suppdata/cc/b2/b205081a/
Jones, Jamie N.; Cowley, Alan H.; Macdonald, Charles L. B.; Chemical Communications  (2002) 1520–; doi:10.1039/b205081a

data_7114447
_publ_section_title
;
 The crystal structure of the &#x2018;pentamethylcyclopentadienyl
 cation&#x2019; is that of the pentamethylcyclopentenyl cationElectronic
 supplementary information (ESI) available: DFT calculations. See
 http://www.rsc.org/suppdata/cc/b2/b205081a/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1520
_journal_paper_doi               10.1039/b205081a
_journal_year                    2002
_chemical_formula_moiety         '[C10 H17][C24 B F20]'
_chemical_formula_sum            'C34 H17 B F20'
_chemical_formula_weight         816.29
_chemical_melting_point          201
_chemical_name_common
;
pentamethylcyclopentenyl tetrakis(pentafluorophenyl)borate
;
_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                 90.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.202(3)
_cell_length_b                   13.757(3)
_cell_length_c                   17.409(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.96
_cell_volume                     3161.8(12)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'Nonius KAPPA-CCD'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       16
_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            19057
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0032(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_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+1.9594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                4455
_reflns_number_total             7025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205081a.txt
_cod_data_source_block           p21overc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3161.8(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114447