Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes.
Fox, Mark A.; Cameron, Audrey M.; Low, Paul J.; Paterson, Michael A. J.; Batsanov, Andrei S.; Goeta, Andrés E; Rankin, David W. H.; Robertson, Heather E.; Schirlin, Julien T.; Dalton transactions (Cambridge, England : 2003)  (2006) 3544–3560; doi:10.1039/b517538k

data_7007104
_publ_section_title
;
 Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3544
_journal_page_last               3560
_journal_paper_doi               10.1039/b517538k
_journal_year                    2006
_chemical_formula_moiety         'C4 H12 B10'
_chemical_formula_sum            'C4 H12 B10'
_chemical_formula_weight         168.24
_chemical_name_common            1-ethynyl-ortho-carborane
_chemical_name_systematic
;
1-ethynyl-ortho-carborane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.85(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0131(4)
_cell_length_b                   20.7510(12)
_cell_length_c                   7.0409(4)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.1
_cell_volume                     1012.45(10)
_computing_cell_refinement       'SMART V5.63 (Bruker, 2003)'
_computing_data_collection       'SMART V5.63 (Bruker, 2003)'
_computing_data_reduction        'SAINT V6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ProteumM APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12934
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7485
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS V2.10 (Bruker-Nonius, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0785P)^2^+0.1690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                2534
_reflns_number_total             3055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b517538k.txt
_cod_data_source_block           (28)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007104