Trisubstituted Boroles by 1,1-Carboboration
Ge, Fang; Kehr, Gerald; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Erker, Gerhard; Organometallics 34 (2015) 4205–; doi:10.1021/acs.organomet.5b00668

data_4087878
_publ_section_title
;
 Trisubstituted Boroles by 1,1-Carboboration
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4205
_journal_paper_doi               10.1021/acs.organomet.5b00668
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C41 H30 B2 F15 N O4'
_chemical_formula_weight         907.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.733(2)
_cell_angle_beta                 95.828(2)
_cell_angle_gamma                91.2070(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3842(2)
_cell_length_b                   11.6634(3)
_cell_length_c                   19.0545(4)
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      ?28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2021.71(8)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23349
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+3.3481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                5405
_reflns_number_total             8107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00668_si_002.cif
_cod_data_source_block           erk7690
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4087878