Perfluoroaryl boryl complexes: synthesis, spectroscopic and structural characterisation of a complex containing the bis(pentafluorophenyl)boryl ligand
Aldridge, S.; Al-Fawaz, A.; Calder, R. J.; Dickinson, A. A.; Willock, D. J.; Light, M. E.; Hursthouse, M. B.; Chemical Communications  (2001) 1846–; doi:10.1039/b106881b

data_7114705
_publ_section_title
;
 Perfluoroaryl boryl complexes: synthesis, spectroscopic and structural
 characterisation of a complex containing the bis(pentafluorophenyl)boryl
 ligand
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1846
_journal_paper_doi               10.1039/b106881b
_journal_year                    2001
_chemical_formula_sum            'C19 H5 B F10 Fe O2'
_chemical_formula_weight         521.89
_chemical_name_systematic
; 
Simon Aldridge
;
_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           SHELXL-97
_cell_angle_alpha                93.628(3)
_cell_angle_beta                 93.588(3)
_cell_angle_gamma                113.060(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6895(2)
_cell_length_b                   13.4060(2)
_cell_length_c                   13.6885(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1793.08(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12458
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8314
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                4084
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106881b.txt
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1793.08(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114705