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_7007105
_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         'C2 H10 B10 Br2'
_chemical_formula_sum            'C2 H10 B10 Br2'
_chemical_formula_weight         302.02
_chemical_name_common            1,12-dibromo-para-carborane
_chemical_name_systematic
;
1,12-dibromo-para-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.00(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0941(4)
_cell_length_b                   7.1764(4)
_cell_length_c                   10.851(1)
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.84
_cell_volume                     536.02(7)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART-1K CCD Diffractometer'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6070
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.498
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0273P)^2^+0.4012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                1351
_reflns_number_total             1495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b517538k.txt
_cod_data_source_block           (30)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007105