Design considerations for chiral frustrated Lewis pairs: B/N FLPs derived from 3,5-bicyclic aryl piperidines.
Lam, Jolie; Sampaolesi, Susanna; LaFortune, James H. W.; Coe, Jotham W.; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 48 (2018) 133–141; doi:10.1039/c8dt04070b

data_7048182
_publ_section_title
;
 Design considerations for chiral frustrated Lewis pairs: B/N FLPs derived
 from 3,5-bicyclic aryl piperidines.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              133
_journal_page_last               141
_journal_paper_doi               10.1039/c8dt04070b
_journal_volume                  48
_journal_year                    2018
_chemical_formula_sum            'C49.88 H34.76 B Cl1.75 F12 N P'
_chemical_formula_weight         980.03
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                74.367(6)
_cell_angle_beta                 82.069(7)
_cell_angle_gamma                81.633(6)
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_cell_length_b                   13.445(3)
_cell_length_c                   16.358(3)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.43
_cell_volume                     2244.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep 3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23559
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       shard
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7896
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0887P)^2^+1.6923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             7896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04070b2.cif
_cod_data_source_block           12
_cod_depositor_comments
'Adding full bibliography for 7048182--7048184.cif.'
_cod_original_cell_volume        2244.9(7)
_cod_database_code               7048182
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              45626