Macropolyhedral boron-containing cluster chemistry. Synthesis of the nineteen vertex monocarbaborane [9-(terBuNH2)-(anti)-9-CB18H20] by direct carbon-atom Aufbau.
Jelínek, Tomás; Císarová, Ivana; Stíbr, Bohumil; Kennedy, John D.; Dalton transactions (Cambridge, England : 2003)  (2007) 4766–4768; doi:10.1039/b714631k

data_7006324
_publ_section_title
;
 Macropolyhedral boron-containing cluster chemistry. Synthesis of the
 nineteen vertex monocarbaborane [9-(terBuNH2)-(anti)-9-CB18H20] by
 direct carbon-atom Aufbau.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4766
_journal_page_last               4768
_journal_paper_doi               10.1039/b714631k
_journal_year                    2007
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C5 H31 B18 N'
_chemical_formula_sum            'C5 H31 B18 N'
_chemical_formula_weight         299.89
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.077(6)
_cell_angle_beta                 72.693(6)
_cell_angle_gamma                72.317(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2131(5)
_cell_length_b                   10.7095(7)
_cell_length_c                   12.5850(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     956.93(12)
_computing_cell_refinement       'Enraf-Nonius CAD4 Version 5.0'
_computing_data_collection       'Enraf-Nonius CAD4 Version 5.0'
_computing_data_reduction        'Jana98 (Petricek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4-MACHIII
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3395
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  1hour
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.1115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                2717
_reflns_number_total             3354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714631k.txt
_cod_data_source_block           tom207
_cod_original_cell_volume        956.93(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006324