9-Ethynyl-1,2-dimethyl-1,2-dicarba-<i>closo</i>-dodecaborane (1,2-Me~2~-9-HC[tripleC-<i>closo</i>-1,2-C~2~B~10~H~9~)
Finze, Maik; Reiss, Guido J.; Acta Crystallographica Section E 66 (2010) o1709–o1710; doi:10.1107/S1600536810022440

data_2226664
_publ_section_title
;
 9-Ethynyl-1,2-dimethyl-1,2-dicarba-<i>closo</i>-dodecaborane
 (1,2-Me~2~-9-HC[tripleC-<i>closo</i>-1,2-C~2~B~10~H~9~)
;
_journal_coeditor_code           SI2268
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1709
_journal_page_last               o1710
_journal_paper_doi               10.1107/S1600536810022440
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H16 B10'
_chemical_formula_moiety         'C6 H16 B10'
_chemical_formula_sum            'C6 H16 B10'
_chemical_formula_weight         196.29
_chemical_name_systematic
;
9-Ethynyl-1,2-dimethyl-1,2-dicarba-<i>closo</i>-dodecaborane
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5368(8)
_cell_length_b                   7.0085(3)
_cell_length_c                   12.5373(5)
_cell_measurement_reflns_used    6575
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.1602
_cell_measurement_theta_min      3.2370
_cell_volume                     1277.31(10)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND Brandenburg, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11327
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0050P)^2^+0.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                1049
_reflns_number_total             1181
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2268.cif
_cod_data_source_block           I
_cod_original_cell_volume        1277.32(10)
_cod_database_code               2226664
_cod_database_fobs_code          2226664