Borane reaction chemistry. Alkyne insertion reactions into boron-containing clusters. Products from the thermolysis of [6,9-(2-HCC‒C5H4N)2-arachno-B10H12]
Bould, Jonathan; Laromaine, Anna; Bullen, Neil J.; Viñas, Clara; Thornton-Pett, Mark; Sillanpää, Reijo; Kivekäs, Raikko; Kennedy, John D.; Teixidor, Francesc; Dalton Transactions  (2008) 1552–1563; doi:10.1039/b715845a

data_7003383
_publ_section_title
;
 Borane reaction chemistry. Alkyne insertion reactions into
 boron-containing clusters. Products from the thermolysis of
 [6,9-(2-HC&#xE002;C--C5H4N)2-arachno-B10H12]
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1552
_journal_page_last               1563
_journal_paper_doi               10.1039/b715845a
_journal_year                    2008
_chemical_formula_moiety         'C14 H22 B10 N2'
_chemical_formula_sum            'C14 H22 B10 N2'
_chemical_formula_weight         326.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.653(5)
_cell_angle_beta                 91.057(3)
_cell_angle_gamma                113.286(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4816(6)
_cell_length_b                   7.6778(5)
_cell_length_c                   17.3180(15)
_cell_measurement_reflns_used    19077
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     912.89(13)
_computing_cell_refinement
;
DENZO (Otwinowski and Minor, 1997
COLLECT (Hooft, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski and Minor, 1997
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski and Minor, 1997
COLLECT (Hooft, 1998)
;
_computing_molecular_graphics
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565.
CorelDraw 11, Corel Corporation.
;
_computing_publication_material
;
CCDC (2003). enCIFer - a program for CIF editing. CCDC, 12 Union Road,
Cambridge, UK.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19884
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.9976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program
SORTAV
See R.H. Blessing, Acta Crysta (1995), A51, 33-38
;
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0760
_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^)+(0.0799P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                2238
_reflns_number_total             4101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715845a.txt
_cod_data_source_block           jb283d41
_cod_original_cell_volume        912.89(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003383