Are Methyl Groups Electron-Donating or Electron-Withdrawing in Boron Clusters? Permethylation of o-Carborane
Francesc Teixidor; Gemma Barberà; Albert Vaca; Raikko Kivekäs; Reijo Sillanpää; Josep Oliva; Clara Viñas; Journal of the American Chemical Society 127 (2005) 10158–10159; doi:10.1021/ja052981r

data_4111824
_publ_contact_author
;   
     Dra Clara Vi\~nas
     Institut de Ci\`encia de Materials de Barcelona
     C.S.C.I.
     Campus U.A.B.
     08193 Bellaterra
     Spain
;
_publ_contact_author_email       clara@icmab.es
_publ_contact_author_fax         '+ 34 93 5805729'
_publ_contact_author_phone       '+ 34 93 5801853'
_publ_section_title
;
 Are Methyl Groups Electron-Donating or Electron-Withdrawing in Boron
 Clusters? Permethylation of o-Carborane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10158
_journal_page_last               10159
_journal_paper_doi               10.1021/ja052981r
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C10 H26.727 B10 Cl0.566 I0.707'
_chemical_formula_sum            'C10 H26.727 B10 Cl0.566 I0.707'
_chemical_formula_weight         364.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 100.947(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3921(2)
_cell_length_b                   15.6274(3)
_cell_length_c                   13.4697(3)
_cell_measurement_reflns_used    1750
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     1941.03(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowsky & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowsky & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.85
_diffrn_measured_fraction_theta_max 1.85
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3173
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       plate
_exptl_crystal_F_000             735
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0263P)^2^+1.8462P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                3019
_reflns_number_total             3173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052981rsi20050617_083529.cif
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4111824