Tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane, a Partially Fluorinated Boron Lewis Acid with Fluorination Distal to the Boron Atom
Mohr, Jens; Durmaz, Mustafa; Irran, Elisabeth; Oestreich, Martin; Organometallics 33 (2014) 1108–; doi:10.1021/om500128a

data_4082687
_publ_contact_author
;
        Martin Oestreich
        Institut f\"ur Chemie
        Technische Universit\"at Berlin 
        Strasse des 17. Juni 135
        10623 Berlin
        Germany
;
_publ_section_title
;
 Tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane, a Partially Fluorinated
 Boron Lewis Acid with Fluorination Distal to the Boron Atom
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1108
_journal_paper_doi               10.1021/om500128a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C30 H11 B F12 O, 2(C4 H8 O)'
_chemical_formula_sum            'C38 H27 B F12 O3'
_chemical_formula_weight         770.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_cell_angle_alpha                97.612(3)
_cell_angle_beta                 96.728(3)
_cell_angle_gamma                92.256(3)
_cell_formula_units_Z            4
_cell_length_a                   12.5486(5)
_cell_length_b                   13.7189(6)
_cell_length_c                   20.0521(8)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3790
_cell_measurement_theta_min      3.3070
_cell_volume                     3392.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23231
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         12217
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+7.9874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                8394
_reflns_number_total             12217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500128a_si_002.cif
_cod_data_source_block           cu-437
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082687