Frustrated Lewis pairs incorporating the bifunctional Lewis acid 1,1'-fc{B(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>}<sub>2</sub>: reactivity towards small molecules.
Tirfoin, Rémi; Gilbert, Jessica; Kelly, Michael J.; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1588–1598; doi:10.1039/c7dt04136e

data_7045176
_publ_section_title
;
 Frustrated Lewis pairs incorporating the bifunctional Lewis acid
 1,1'-fc{B(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>}<sub>2</sub>:
 reactivity towards small molecules.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1588
_journal_page_last               1598
_journal_paper_doi               10.1039/c7dt04136e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
;
C76 H56 B2 F20 Fe N4, 1.5(C4 H8 O), 1.5(C5 H12)
;
_chemical_formula_sum            'C88 H83 B2 F20 Fe N4 O1.5'
_chemical_formula_weight         1678.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-29 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.44050(10)
_cell_length_b                   22.3759(2)
_cell_length_c                   32.0362(2)
_cell_measurement_reflns_used    42828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1770
_cell_measurement_theta_min      3.9120
_cell_volume                     8200.99(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5035
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            91941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.247
_diffrn_reflns_theta_min         3.951
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.437(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         17080
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+1.4952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16778
_reflns_number_total             17080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04136e1.cif
_cod_data_source_block           184PWRT14_a
_cod_depositor_comments
'Adding full bibliography for 7045173--7045177.cif.'
_cod_original_formula_sum        'C88 H83 B2 F20 Fe N4 O1.50'
_cod_database_code               7045176
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.500
_shelx_estimated_absorpt_t_max   0.620
_shelx_res_checksum              89222