Heterolytic activation of hydrogen using frustrated Lewis pairs containing tris(2,2',2''-perfluorobiphenyl)borane.
Binding, Samantha C.; Zaher, Hasna; Mark Chadwick, F.; O'Hare, Dermot; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9061–9066; doi:10.1039/c2dt30334e

data_7019736
_publ_section_title
;
 Heterolytic activation of hydrogen using frustrated Lewis pairs
 containing tris(2,2',2''-perfluorobiphenyl)borane.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9061
_journal_page_last               9066
_journal_paper_doi               10.1039/c2dt30334e
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        SYN
_chemical_formula_moiety         'C36 B1 F27'
_chemical_formula_sum            'C36 B F27'
_chemical_formula_weight         956.15
_chemical_melting_point          ?
_chemical_name_common            tris(2,2,2nonafluorobiphenyl)borane
_chemical_name_systematic        tris(2,2,2nonafluorobiphenyl)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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-03-12
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                77.4208(15)
_cell_angle_beta                 90.0050(15)
_cell_angle_gamma                80.2753(16)
_cell_formula_units_Z            4
_cell_length_a                   10.4698(3)
_cell_length_b                   16.4472(5)
_cell_length_c                   20.0203(6)
_cell_measurement_reflns_used    11149
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3313.93(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36059
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         5.113
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9663
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         11131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.0002307
_refine_ls_shift/su_mean         0.0000175
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
154. 257. 158. 66.7 16.6
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2484
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2482
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              21
_reflns_limit_k_min              -20
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8802
_reflns_number_total             14572
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.79
_oxford_diffrn_Wilson_scale      4.49
_oxford_refine_ls_r_factor_ref   0.1035
_oxford_refine_ls_scale          0.4716(14)
_oxford_reflns_number_all        11136
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 033fmc11
_cod_data_source_file            c2dt30334e.txt
_cod_data_source_block           PBB
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/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_values 1891 2012-01-12 08:04:46Z andrius 

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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 B1 F27'
_cod_database_code               7019736
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
SUMFIX ELEMENT SCALES
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;