Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
Mandal, Dipendu; Qu, Zheng-wang; Grimme, Stefan; Stephan, Douglas W.; Chemical Communications  (2023) –; doi:10.1039/D3CC02684A

data_7131962
_publ_section_title
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 Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02684A
_journal_year                    2023
_chemical_formula_moiety         'C42 H50 O P, B C24 F20'
_chemical_formula_sum            'C66 H50 B F20 O P'
_chemical_formula_weight         1280.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
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2023-04-25 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.913(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6810(19)
_cell_length_b                   18.2999(17)
_cell_length_c                   17.4184(14)
_cell_measurement_reflns_used    4882
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.22
_cell_volume                     5847.0(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2751
_diffrn_reflns_av_unetI/netI     0.1560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.110
_diffrn_source_current           30.0
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       NEDDLE
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+16.6930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             10290
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_CCDC7
_cod_database_code               7131962
_shelx_shelxl_version_number     2018/3
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C50(H50), C51(H51), C55(H55), C56(H56), C57(H57), C58(H58),
 C60(H60), C61(H61), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C75(H75),
  C77(H77), C82(H82), C83(H83), C85(H85), C86(H86)
2.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C76(H76A,H76B,
 H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C)
;
_shelx_res_checksum              10515
_shelx_hkl_checksum              81167
_olex2_submission_special_instructions 'No special instructions were received'