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_7013540
_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         'C18 H5 B F18 O'
_chemical_formula_sum            'C18 H5 B F18 O'
_chemical_formula_weight         590.03
_chemical_melting_point          ?
_chemical_name_common
'Bis-(2,4,6-tris-(trifluoromethyl)-phenyl)-boronic acid'
_chemical_name_systematic
;
Bis-(2,4,6-tris-(trifluoromethyl)-phenyl)-boronic acid
;
_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                112.5700(10)
_cell_angle_beta                 99.9530(10)
_cell_angle_gamma                102.5760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1587(3)
_cell_length_b                   10.1298(3)
_cell_length_c                   12.5200(4)
_cell_measurement_reflns_used    6847
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.222
_cell_volume                     1003.60(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11082
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.9162
_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    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4583
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0473P)^2^+0.4745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3844
_reflns_number_total             4583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309820f.txt
_cod_data_source_block           1
_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 
;
_cod_original_cell_volume        1003.60(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013540