Are Halocarboranes Suitable for Substitution Reactions? The Case for 3-I-1,2-closo-C2B10H11: Molecular Orbital Calculations, Aryldehalogenation Reactions,11B NMR Interpretation of closo-Carboranes, and Molecular Structures of 1-Ph-3-Br-1,2-closo-C2B10H10 and 3-Ph-1,2-closo-C2B10H11
Clara Viñas; Gemma Barberà; Josep M. Oliva; Francesc Teixidor; Alan J. Welch; Georgina M. Rosair; Inorganic Chemistry 40 (2001) 6555–6562; doi:10.1021/ic010493o

data_4320694
_publ_contact_author
;
       Dr G M Rosair
       Department of Chemistry
       Heriot-Watt University
       Edinburgh EH14 4AS
;
_publ_contact_author_email       G.M.Rosair@hw.ac.uk
_publ_contact_author_fax         '0131 451 3180'
_publ_contact_author_phone       '0131 451-8036'
_publ_section_title
;
 Are Halocarboranes Suitable for Substitution Reactions? The Case for
 3-I-1,2-closo-C2B10H11: Molecular Orbital Calculations,
 Aryldehalogenation Reactions,11B NMR Interpretation of closo-Carboranes,
 and Molecular Structures of 1-Ph-3-Br-1,2-closo-C2B10H10 and
 3-Ph-1,2-closo-C2B10H11
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6555
_journal_page_last               6562
_journal_paper_doi               10.1021/ic010493o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C8 H16 B10'
_chemical_formula_weight         220.31
_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                 99.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.405(2)
_cell_length_b                   9.779(2)
_cell_length_c                   12.746(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.127
_cell_measurement_theta_min      6.461
_cell_volume                     1280.0(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2971
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.3657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                1724
_reflns_number_total             2246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010493o_2.cif
_cod_data_source_block           3Ph12C2B10H11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320694