Synthesis and characterisation of some new boron compounds containing the 2,4,6-(CF3)3C6H2(fluoromes = Ar), 2,6-(CF3)2C6H3(fluoroxyl = Ar'), or 2,4-(CF3)2C6H3(Ar″) ligands
Stéphanie M. Cornet; Keith B. Dillon; Christopher D. Entwistle; Mark A. Fox; Andrés E. Goeta; Helen P. Goodwin; Todd B. Marder; Amber L. Thompson; Dalton Trans.  (2003) 4395–4405; doi:10.1039/b309820f

data_7013542
_publ_section_title
;
 Synthesis and characterisation of some new boron compounds containing
 the 2,4,6-(CF3)3C6H2(fluoromes = Ar), 2,6-(CF3)2C6H3(fluoroxyl = Ar'),
 or 2,4-(CF3)2C6H3(Ar&#x2033;) ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Trans.'
_journal_page_first              4395
_journal_page_last               4405
_journal_paper_doi               10.1039/b309820f
_journal_year                    2003
_chemical_formula_moiety         'C24 H9 B1 F18'
_chemical_formula_sum            'C24 H9 B F18'
_chemical_formula_weight         650.1163
_chemical_melting_point          ?
_chemical_name_common            'Tris-(2,4,bis(trifluoromethyl)phenyl) borane'
_chemical_name_systematic
;
Tris-(2,4,bis(trifluoromethyl)phenyl) borane
;
_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
_cell_angle_alpha                94.9440(10)
_cell_angle_beta                 108.3620(10)
_cell_angle_gamma                94.5490(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1795(7)
_cell_length_b                   11.0533(8)
_cell_length_c                   11.4719(8)
_cell_measurement_reflns_used    11514
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.86
_cell_volume                     1212.75(15)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            clear_light_colourless
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0577P)^2^+0.8102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3840
_reflns_number_total             5131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309820f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C24 H9 B1 F18'
_cod_database_code               7013542