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_1529062
_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_moiety         'C28 H18 B F9'
_chemical_formula_sum            'C28 H18 B F9'
_chemical_formula_weight         536.23
_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
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-02 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                76.766(2)
_cell_angle_beta                 74.775(2)
_cell_angle_gamma                75.510(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7736(5)
_cell_length_b                   16.1049(8)
_cell_length_c                   16.4046(8)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.396
_cell_measurement_theta_min      4.588
_cell_volume                     2375.1(2)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            107669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.307
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.317
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0488P)^2^+3.2619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7440
_reflns_number_total             8409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02205c2.cif
_cod_data_source_block           MaHa056_multiscan
_cod_depositor_comments
;
Adding full bibliography for 1529061--1529063.cif.

2019-08-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C56 H36 B2 F18'
_cod_original_formula_sum        'C56 H36 B2 F18'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1072.47
_cod_database_code               1529062
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              51375