Substitution of the laser borane anti-B<sub>18</sub>H<sub>22</sub> with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides.
Londesborough, Michael G. S.; Dolanský, Jiří; Jelínek, Tomáš; Kennedy, John D.; Císařová, Ivana; Kennedy, Robert D.; Roca-Sanjuán, Daniel; Francés-Monerris, Antonio; Lang, Kamil; Clegg, William; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1709–1725; doi:10.1039/c7dt03823b

data_7045232
_publ_section_title
;
 Substitution of the laser borane anti-B<sub>18</sub>H<sub>22</sub> with
 pyridine: a structural and photophysical study of some unusually
 structured macropolyhedral boron hydrides.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1709
_journal_page_last               1725
_journal_paper_doi               10.1039/c7dt03823b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C10 H30 B18 N2'
_chemical_formula_sum            'C10 H30 B18 N2'
_chemical_formula_weight         372.94
_chemical_name_systematic
8-pyridine-nido-decaborano-[5',6':6,7]-nido-decaborane
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                73.923(5)
_cell_angle_beta                 77.187(5)
_cell_angle_gamma                88.805(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5876(8)
_cell_length_b                   10.6882(8)
_cell_length_c                   11.4414(10)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      35.0
_cell_volume                     1097.51(16)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe XRED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Stoe STADI4 4-circle diffractometer'
_diffrn_measurement_method
;
 Scan width (omega) = 1.23 - 1.50, scan ratio 2theta:omega = 1.00
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3672
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        64.576
_diffrn_reflns_theta_max         64.576
_diffrn_reflns_theta_min         4.127
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Stoe XRED
    Psi Scan Reflections used    Mu * R = 0.01

    H   K   L   2Theta   Chi   Imin/Imax
    2   0   1    18.9   -82.6    0.907
   -2   0  -1    18.9    82.6    0.875
    4   0   1    37.5   -83.8    0.894
   -4   0  -1    37.5    83.8    0.873
    5   0   2    47.8   -86.7    0.899
   -5   0  -2    47.8    86.7    0.876
    6   0   2    57.9   -87.0    0.934
   -6   0  -2    57.9    87.0    0.903
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.3543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3296
_reflns_number_total             3604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03823b2.cif
_cod_data_source_block           tj7_B18H20py2_2
_cod_depositor_comments
'Adding full bibliography for 7045229--7045232.cif.'
_cod_database_code               7045232
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              70291