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_7045231
_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 H28 B16 N2'
_chemical_formula_sum            'C10 H28 B16 N2'
_chemical_formula_weight         349.30
_chemical_name_systematic
7-(pyridine)-nido-decaborano-[6',7':5,6]-nido-decaborane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 95.355(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0781(6)
_cell_length_b                   16.8243(10)
_cell_length_c                   13.8309(9)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      39.7
_cell_measurement_theta_min      30.2
_cell_volume                     2103.2(2)
_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    SHELXS86
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
;
 Variable 2theta:omega scans, ratio = 1.00
 Min and max omega scan width = 1.55, 1.80
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3362
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        24.592
_diffrn_reflns_theta_max         24.592
_diffrn_reflns_theta_min         1.911
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Stoe XRED
    Psi Scan Reflections used    Mu * R = 0.07

    H   K   L   2Theta   Chi   Imin/Imax
    2   1   0    20.4   -82.3    0.942
   -2  -1   0    20.4    82.3    0.917
   -3  -1  -1    31.5    83.0    0.951
    3   1   1    31.5   -83.0    0.945
    4   0   0    39.9   -79.6    0.965
   -4   0   0    39.9    79.6    0.943
    5   0   1    51.6   -80.6    0.933
   -5   0  -1    51.6    80.6    0.952
    6   2   2    65.7   -83.0    0.950
   -6  -2  -2    65.7    83.0    0.902
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     903
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0409P)^2^+1.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3256
_reflns_number_total             3362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03823b2.cif
_cod_data_source_block           tj3_B16H18py2_3a
_cod_depositor_comments
'Adding full bibliography for 7045229--7045232.cif.'
_cod_database_code               7045231
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              36198