#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:32:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179900 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/96/7019638.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_7019638
loop_
_publ_author_name
'Winkelhaus, Daniel'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Bis(tetrafluorophenyl)borane.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8609
_journal_page_last               8614
_journal_paper_doi               10.1039/c2dt30924f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C12 H2 B Cl F8'
_chemical_formula_sum            'C12 H2 B Cl F8'
_chemical_formula_weight         344.40
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0378(3)
_cell_length_b                   6.25680(10)
_cell_length_c                   26.9402(6)
_cell_measurement_reflns_used    59796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     2366.20(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40848
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.8849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2787
_reflns_number_total             3441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30924f.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               7019638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.33693(2) 0.04311(6) 0.345767(12) 0.02680(9) Uani 1 1 d .
F1 F 0.62281(5) 0.23889(13) 0.40359(3) 0.02372(17) Uani 1 1 d .
F2 F 0.78553(5) 0.17188(14) 0.35632(3) 0.02777(18) Uani 1 1 d .
F3 F 0.61853(6) 0.04057(13) 0.20780(3) 0.02785(18) Uani 1 1 d .
F4 F 0.45379(5) 0.10465(13) 0.25409(3) 0.02631(17) Uani 1 1 d .
F5 F 0.32681(6) 0.13808(12) 0.45336(3) 0.02626(18) Uani 1 1 d .
F6 F 0.30730(6) 0.42364(14) 0.52494(3) 0.02835(19) Uani 1 1 d .
F7 F 0.50196(6) 0.90771(12) 0.43674(3) 0.02487(17) Uani 1 1 d .
F8 F 0.52146(5) 0.62452(12) 0.36403(3) 0.02321(16) Uani 1 1 d .
B1 B 0.43502(10) 0.2036(2) 0.36123(5) 0.0200(3) Uani 1 1 d .
C1 C 0.53016(9) 0.17253(19) 0.33157(5) 0.0192(2) Uani 1 1 d .
C2 C 0.61827(9) 0.1897(2) 0.35507(4) 0.0197(2) Uani 1 1 d .
C3 C 0.70360(9) 0.1560(2) 0.33083(5) 0.0210(2) Uani 1 1 d .
C4 C 0.70590(9) 0.1063(2) 0.28081(5) 0.0226(3) Uani 1 1 d .
H4 H 0.7645 0.0852 0.2638 0.027 Uiso 1 1 calc R
C5 C 0.61965(9) 0.0885(2) 0.25665(5) 0.0217(3) Uani 1 1 d .
C6 C 0.53443(9) 0.1198(2) 0.28118(5) 0.0206(2) Uani 1 1 d .
C7 C 0.42367(8) 0.3685(2) 0.40466(5) 0.0193(2) Uani 1 1 d .
C8 C 0.36959(9) 0.3289(2) 0.44716(5) 0.0202(2) Uani 1 1 d .
C9 C 0.35971(9) 0.4760(2) 0.48511(5) 0.0215(2) Uani 1 1 d .
C10 C 0.40266(9) 0.6746(2) 0.48234(5) 0.0214(2) Uani 1 1 d .
H10 H 0.3951 0.7775 0.5080 0.026 Uiso 1 1 calc R
C11 C 0.45704(9) 0.71721(19) 0.44077(5) 0.0199(2) Uani 1 1 d .
C12 C 0.46764(8) 0.5696(2) 0.40319(4) 0.0191(2) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
C7 B1 C1 123.26(11)
C7 B1 Cl1 118.30(9)
C1 B1 Cl1 118.44(10)
C2 C1 C6 114.91(11)
C2 C1 B1 120.98(11)
C6 C1 B1 124.08(11)
F1 C2 C3 116.99(11)
F1 C2 C1 120.09(11)
C3 C2 C1 122.92(12)
F2 C3 C2 119.33(11)
F2 C3 C4 119.64(11)
C2 C3 C4 121.03(12)
C5 C4 C3 117.22(12)
C5 C4 H4 121.4
C3 C4 H4 121.4
F3 C5 C4 119.23(11)
F3 C5 C6 119.22(11)
C4 C5 C6 121.55(12)
F4 C6 C5 117.24(11)
F4 C6 C1 120.36(11)
C5 C6 C1 122.36(12)
C8 C7 C12 114.95(11)
C8 C7 B1 123.41(11)
C12 C7 B1 121.64(11)
F5 C8 C9 116.97(11)
F5 C8 C7 120.10(11)
C9 C8 C7 122.89(12)
F6 C9 C8 118.93(12)
F6 C9 C10 120.11(11)
C8 C9 C10 120.96(12)
C11 C10 C9 117.25(11)
C11 C10 H10 121.4
C9 C10 H10 121.4
F7 C11 C12 118.75(11)
F7 C11 C10 119.51(11)
C12 C11 C10 121.73(11)
F8 C12 C11 117.80(11)
F8 C12 C7 119.99(11)
C11 C12 C7 122.21(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 B1 1.7546(14)
F1 C2 1.3445(14)
F2 C3 1.3432(14)
F3 C5 1.3499(15)
F4 C6 1.3502(14)
F5 C8 1.3469(14)
F6 C9 1.3416(14)
F7 C11 1.3528(14)
F8 C12 1.3423(14)
B1 C7 1.5679(19)
B1 C1 1.5684(18)
C1 C2 1.3936(17)
C1 C6 1.3984(17)
C2 C3 1.3804(17)
C3 C4 1.3833(18)
C4 C5 1.3793(19)
C4 H4 0.9500
C5 C6 1.3807(18)
C7 C8 1.3958(17)
C7 C12 1.4021(17)
C8 C9 1.3828(18)
C9 C10 1.3832(19)
C10 C11 1.3814(17)
C10 H10 0.9500
C11 C12 1.3785(17)
