Formation and reactions of active five-membered phosphane/borane frustrated Lewis pair ring systems.
Dong, Shunxi; Wang, Long; Wang, Tongdao; Daniliuc, Constantin G.; Brinkkötter, Melanie; Eckert, Hellmut; Kehr, Gerald; Erker, Gerhard; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4449–4454; doi:10.1039/c8dt00672e

data_7045707
_publ_section_title
;
 Formation and reactions of active five-membered phosphane/borane
 frustrated Lewis pair ring systems.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4449
_journal_page_last               4454
_journal_paper_doi               10.1039/c8dt00672e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C56 H74 B2 F10 P2'
_chemical_formula_weight         1020.71
_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   geom
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                103.882(2)
_cell_angle_beta                 97.692(2)
_cell_angle_gamma                100.679(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6253(5)
_cell_length_b                   10.6747(5)
_cell_length_c                   12.3972(6)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.5527
_cell_measurement_theta_min      4.3103
_cell_volume                     1317.76(11)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX2 v.2014.1.1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           ' Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13412
_diffrn_reflns_theta_full        68.55
_diffrn_reflns_theta_max         68.55
_diffrn_reflns_theta_min         3.74
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0680P)^2^+2.9819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                3917
_reflns_number_total             4634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00672e2.cif
_cod_data_source_block           erk8628
_cod_depositor_comments
'Adding full bibliography for 7045699--7045710.cif.'
_cod_database_code               7045707
_shelx_res_checksum              4932