Taming the beast: fluoromesityl groups induce a dramatic stability enhancement in boroles
Zhang, Zuolun; Edkins, Robert M.; Haehnel, Martin; Wehner, Marius; Eichhorn, Antonius; Mailänder, Lisa; Meier, Michael; Brand, Johannes; Brede, Franziska; Müller-Buschbaum, Klaus; Braunschweig, Holger; Marder, Todd B.; Chem. Sci. 6 (2015) 5922–; doi:10.1039/C5SC02205C

data_1529061
_publ_section_title
;
 Taming the beast: fluoromesityl groups induce a dramatic stability
 enhancement in boroles
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5922
_journal_paper_doi               10.1039/C5SC02205C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C37 H22 B F9'
_chemical_formula_weight         648.35
_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-2013
_audit_update_record
;
2015-03-02 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                84.1092(12)
_cell_angle_beta                 73.8330(12)
_cell_angle_gamma                63.9157(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1241(4)
_cell_length_b                   10.1353(4)
_cell_length_c                   17.3058(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.878
_cell_measurement_theta_min      4.637
_cell_volume                     1531.42(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.238
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.618
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0537P)^2^+1.8050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4761
_reflns_number_total             5682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02205c2.cif
_cod_data_source_block           MaHa055_multiscan3
_cod_depositor_comments
'Adding full bibliography for 1529061--1529063.cif.'
_cod_database_code               1529061
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4