Probing the reactivity of pentaphenylborole with N-H, O-H, P-H, and S-H bonds.
Yruegas, Sam; Huang, Kexuan; Wilson, David J. D.; Dutton, Jason L.; Martin, Caleb D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9902–9911; doi:10.1039/c6dt00052e

data_7038625
_publ_section_title
;
 Probing the reactivity of pentaphenylborole with N-H, O-H, P-H, and S-H
 bonds.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9902
_journal_page_last               9911
_journal_paper_doi               10.1039/c6dt00052e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C60 H80 B P'
_chemical_formula_sum            'C60 H80 B P'
_chemical_formula_weight         554.43
_chemical_name_common            15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-27 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.394(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7877(6)
_cell_length_b                   12.3571(6)
_cell_length_c                   35.9892(16)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.839
_cell_measurement_theta_min      2.487
_cell_volume                     6547.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67579
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         5.101
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       blocklike
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.081
_platon_squeeze_details
;The unit cell contains 4 n-pentane molecules 
which have been treated
as a diffuse contribution to the overall 
scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+17.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5223
_reflns_number_total             5953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00052e2.cif
_cod_data_source_block           15
_cod_depositor_comments
'Adding full bibliography for 7038621--7038625.cif.'
_cod_database_code               7038625
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              19996
_platon_squeeze_void_probe_radius 1.20