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_7045229
_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         'C12 H32 B16 N2'
_chemical_formula_sum            'C12 H32 B16 N2'
_chemical_formula_weight         377.35
_chemical_name_systematic
6',9'-bis(pyridine)-arachno-decaborano-[10',5':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                 100.762(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3215(2)
_cell_length_b                   18.2213(6)
_cell_length_c                   12.2492(4)
_cell_measurement_reflns_used    16004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.82
_cell_measurement_theta_min      1.97
_cell_volume                     2263.20(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15715
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         29.392
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'Daresbury SRS station 9.8'
_exptl_absorpt_coefficient_mu    0.027
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.005(4)
_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   1.335
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0388P)^2^+1.7187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5625
_reflns_number_total             6239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03823b2.cif
_cod_data_source_block           john2_B16H18pic2_3b
_cod_depositor_comments
'Adding full bibliography for 7045229--7045232.cif.'
_cod_database_code               7045229
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              43196