#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:32:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179900 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/96/7019639.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_7019639
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 H6 F8 N2 Sn'
_chemical_formula_sum            'C12 H6 F8 N2 Sn'
_chemical_formula_weight         448.88
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 89.9819(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5845(2)
_cell_length_b                   10.1094(2)
_cell_length_c                   14.2700(4)
_cell_measurement_reflns_used    28307
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     1382.67(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.068
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33346
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.8297
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0242
_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)+(0.0358P)²+0.2191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                3513
_reflns_number_total             4026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30924f.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7019639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Sn1 Sn 0.179872(13) 0.777898(12) 0.028361(8) 0.01417(5) Uani 1 1 d .
F1 F 0.17453(13) 0.63540(12) 0.23588(8) 0.0253(3) Uani 1 1 d .
F2 F 0.34962(14) 0.64521(13) 0.38163(8) 0.0279(3) Uani 1 1 d .
F3 F 0.61409(13) 0.96045(13) 0.24499(9) 0.0270(3) Uani 1 1 d .
F4 F 0.45265(12) 0.96360(12) 0.09031(8) 0.0221(3) Uani 1 1 d .
F5 F 0.36777(16) 0.76199(13) -0.17133(10) 0.0286(3) Uani 1 1 d .
F6 F 0.50027(14) 0.55910(13) -0.25367(8) 0.0288(3) Uani 1 1 d .
F7 F 0.37556(16) 0.27507(11) -0.02455(11) 0.0280(3) Uani 1 1 d .
F8 F 0.24653(12) 0.46817(12) 0.07383(8) 0.0226(3) Uani 1 1 d .
N1 N 0.48140(18) 0.80420(18) 0.31320(12) 0.0199(3) Uani 1 1 d .
N2 N 0.43547(18) 0.41818(18) -0.13959(12) 0.0212(4) Uani 1 1 d .
C1 C 0.3045(2) 0.79937(19) 0.15466(14) 0.0155(4) Uani 1 1 d .
C2 C 0.2821(2) 0.72063(18) 0.23260(15) 0.0177(4) Uani 1 1 d .
C3 C 0.3719(2) 0.72526(19) 0.30797(14) 0.0192(4) Uani 1 1 d .
C4 C 0.5030(2) 0.8804(2) 0.24038(14) 0.0186(4) Uani 1 1 d .
C5 C 0.4188(2) 0.88178(19) 0.16116(13) 0.0166(4) Uani 1 1 d .
C6 C 0.29785(19) 0.6249(2) -0.04459(13) 0.0163(4) Uani 1 1 d .
C7 C 0.3655(2) 0.6433(2) -0.12931(14) 0.0192(4) Uani 1 1 d .
C8 C 0.4324(2) 0.5390(2) -0.17242(14) 0.0209(4) Uani 1 1 d .
C9 C 0.3716(2) 0.3984(2) -0.05909(15) 0.0197(4) Uani 1 1 d .
C10 C 0.30500(19) 0.4976(2) -0.00967(14) 0.0172(4) Uani 1 1 d .
C11 C 0.1832(2) 0.95208(19) -0.05418(14) 0.0194(4) Uani 1 1 d .
H11A H 0.1536 0.9310 -0.1182 0.029 Uiso 1 1 calc R
H11B H 0.2781 0.9882 -0.0554 0.029 Uiso 1 1 calc R
H11C H 0.1195 1.0176 -0.0271 0.029 Uiso 1 1 calc R
C12 C -0.0151(2) 0.6946(2) 0.06735(15) 0.0206(4) Uani 1 1 d .
H12A H -0.0512 0.7407 0.1227 0.031 Uiso 1 1 calc R
H12B H -0.0027 0.6006 0.0819 0.031 Uiso 1 1 calc R
H12C H -0.0813 0.7041 0.0155 0.031 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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'
Sn Sn -0.6537 1.4246 '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
C11 Sn1 C12 119.22(8)
C11 Sn1 C1 111.70(7)
C12 Sn1 C1 107.83(8)
C11 Sn1 C6 108.44(8)
C12 Sn1 C6 107.46(8)
C1 Sn1 C6 100.46(7)
C4 N1 C3 115.86(17)
C8 N2 C9 116.33(18)
C5 C1 C2 114.60(18)
C5 C1 Sn1 123.56(14)
C2 C1 Sn1 121.57(14)
F1 C2 C3 118.26(18)
F1 C2 C1 121.01(18)
C3 C2 C1 120.71(19)
N1 C3 F2 116.48(18)
N1 C3 C2 124.11(19)
F2 C3 C2 119.41(19)
N1 C4 F3 116.24(17)
N1 C4 C5 124.01(18)
F3 C4 C5 119.75(18)
F4 C5 C1 120.79(17)
F4 C5 C4 118.52(17)
C1 C5 C4 120.68(18)
C10 C6 C7 114.60(18)
C10 C6 Sn1 120.95(14)
C7 C6 Sn1 124.39(15)
F5 C7 C8 118.51(18)
F5 C7 C6 121.17(18)
C8 C7 C6 120.33(19)
N2 C8 F6 116.05(18)
N2 C8 C7 124.36(19)
F6 C8 C7 119.59(19)
N2 C9 F7 116.63(18)
N2 C9 C10 123.37(19)
F7 C9 C10 119.99(19)
F8 C10 C9 118.86(18)
F8 C10 C6 120.18(18)
C9 C10 C6 120.97(18)
Sn1 C11 H11A 109.5
Sn1 C11 H11B 109.5
H11A C11 H11B 109.5
Sn1 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
Sn1 C12 H12A 109.5
Sn1 C12 H12B 109.5
H12A C12 H12B 109.5
Sn1 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn1 C11 2.1187(19)
Sn1 C12 2.123(2)
Sn1 C1 2.174(2)
Sn1 C6 2.1801(19)
F1 C2 1.345(2)
F2 C3 1.343(2)
F3 C4 1.339(2)
F4 C5 1.346(2)
F5 C7 1.342(2)
F6 C8 1.345(2)
F7 C9 1.342(2)
F8 C10 1.350(2)
N1 C4 1.310(3)
N1 C3 1.321(3)
N2 C8 1.308(3)
N2 C9 1.317(3)
C1 C5 1.379(3)
C1 C2 1.384(3)
C2 C3 1.378(3)
C4 C5 1.389(3)
C6 C10 1.382(3)
C6 C7 1.384(3)
C7 C8 1.379(3)
C9 C10 1.382(3)
C11 H11A 0.9800
C11 H11B 0.9800
C11 H11C 0.9800
C12 H12A 0.9800
C12 H12B 0.9800
C12 H12C 0.9800
