#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034427.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7034427
loop_
_publ_author_name
'Böhrer, Hannes'
'Trapp, Nils'
'Himmel, Daniel'
'Schleep, Mario'
'Krossing, Ingo'
_publ_section_title
;
 From unsuccessful H2-activation with FLPs containing B(Ohfip)3 to a
 systematic evaluation of the Lewis acidity of 33 Lewis acids based on
 fluoride, chloride, hydride and methyl ion affinities.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7489
_journal_page_last               7499
_journal_paper_doi               10.1039/c4dt02822h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C9 H3 B F18 O3, C2 H N'
_chemical_formula_sum            'C11 H4 B F18 N O3'
_chemical_formula_weight         550.96
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-05-21 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.079(2)
_cell_length_b                   13.079(2)
_cell_length_c                   18.570(2)
_cell_measurement_temperature    110(2)
_cell_volume                     2751.0(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.115
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.257
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             1608
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 643 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+1.8420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1338
_reflns_number_total             1399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02822h2.cif
_cod_data_source_block           r3c
_cod_depositor_comments
'Adding full bibliography for 7034426--7034427.cif.'
_cod_original_cell_volume        2751.0(10)
_cod_database_code               7034427
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.45401(12) 0.72657(13) 0.46058(9) 0.0214(3) Uani 1 1 d . . .
F5 F 0.62350(15) 0.72162(13) 0.36313(8) 0.0398(4) Uani 1 1 d . . .
F6 F 0.59920(14) 0.56540(15) 0.41696(9) 0.0398(4) Uani 1 1 d . . .
F4 F 0.45212(13) 0.56684(14) 0.36606(8) 0.0371(4) Uani 1 1 d . . .
F3 F 0.69323(13) 0.86012(13) 0.48020(9) 0.0393(4) Uani 1 1 d . . .
C1 C 0.51978(18) 0.67088(19) 0.47530(12) 0.0222(4) Uani 1 1 d . . .
H1 H 0.477(3) 0.602(3) 0.5033(13) 0.027 Uiso 1 1 d . U .
F2 F 0.70006(15) 0.71526(16) 0.53042(10) 0.0469(4) Uani 1 1 d . . .
F1 F 0.59946(14) 0.78636(14) 0.57871(9) 0.0405(4) Uani 1 1 d . . .
C2 C 0.6298(2) 0.7595(2) 0.51640(12) 0.0282(5) Uani 1 1 d . . .
B1 B 0.3333 0.6667 0.4654(2) 0.0199(8) Uani 1 3 d S T P
C3 C 0.54975(19) 0.63120(19) 0.40443(13) 0.0252(4) Uani 1 1 d . . .
N1 N 0.3333 0.6667 0.5991(2) 0.0366(8) Uani 1 3 d S T P
C4 C 0.3333 0.6667 0.6605(2) 0.0287(8) Uani 1 3 d S T P
C5 C 0.3333 0.6667 0.7388(3) 0.0488(12) Uani 1 3 d DS T P
H5 H 0.295(8) 0.586(4) 0.755(6) 0.059 Uiso 0.3333 1 d D U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
B1 O1 C1 121.33(14) . .
O1 C1 C2 107.03(17) . .
O1 C1 C3 109.55(18) . .
C2 C1 C3 112.47(18) . .
O1 C1 H1 111.8(18) . .
C2 C1 H1 109.6(17) . .
C3 C1 H1 106.4(17) . .
F1 C2 F2 107.87(19) . .
F1 C2 F3 107.4(2) . .
F2 C2 F3 107.6(2) . .
F1 C2 C1 110.12(19) . .
F2 C2 C1 111.1(2) . .
F3 C2 C1 112.48(18) . .
O1 B1 O1 119.58(4) 2_665 .
O1 B1 O1 119.58(4) 2_665 3_565
O1 B1 O1 119.57(4) . 3_565
F6 C3 F4 107.91(19) . .
F6 C3 F5 107.73(18) . .
F4 C3 F5 107.03(19) . .
F6 C3 C1 110.94(19) . .
F4 C3 C1 110.26(17) . .
F5 C3 C1 112.77(19) . .
N1 C4 C5 180.0 . .
C4 C5 H5 108(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 B1 1.3698(14) .
O1 C1 1.404(2) .
F5 C3 1.333(3) .
F6 C3 1.330(3) .
F4 C3 1.331(3) .
F3 C2 1.334(3) .
C1 C2 1.526(3) .
C1 C3 1.536(3) .
C1 H1 0.94(3) .
F2 C2 1.334(3) .
F1 C2 1.326(3) .
B1 O1 1.3698(14) 2_665
B1 O1 1.3699(15) 3_565
N1 C4 1.141(6) .
C4 C5 1.454(6) .
C5 H5 0.96(3) .
