#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/09/7050999.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_7050999
loop_
_publ_author_name
'Collings, Jonathan C.'
'Roscoe, Karl P.'
'Robins, Edward G.'
'Batsanov, Andrei S.'
'Stimson, Lorna M.'
'Howard, Judith A. K.'
'Clark, Stewart J.'
'Marder, Todd B.'
_publ_section_title
;
  Arene--perfluoroarene interactions in crystal engineering 8: structures
  of 1:1 complexes of hexafluorobenzene with fused-ring polyaromatic
  hydrocarbons
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1740
_journal_page_last               1746
_journal_paper_doi               10.1039/B207102A
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C18 H12,C6 F6'
_chemical_formula_sum            'C24 H12 F6'
_chemical_formula_weight         414.34
_chemical_name_systematic
;
hexafluorobenzene : triphenylene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.55(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.935(2)
_cell_length_b                   7.211(2)
_cell_length_c                   17.370(8)
_cell_measurement_reflns_used    521
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      10.2
_cell_volume                     1743.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.1439
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0.1
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0896P)²+6.6P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2850
_reflns_number_gt                1722
_reflns_number_total             3075
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b207102a.txt
_cod_data_source_block           (5)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7050999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4390(5) 0.1688(9) 0.6058(4) 0.0292(16) Uani 1 1 d . . .
H1 H 0.4718 0.1809 0.5593 0.035 Uiso 1 1 d R . .
C2 C 0.4827(5) 0.2252(9) 0.6732(4) 0.0335(17) Uani 1 1 d . . .
H2 H 0.5456 0.2754 0.6728 0.040 Uiso 1 1 d R . .
C3 C 0.4375(5) 0.2113(9) 0.7427(4) 0.0367(18) Uani 1 1 d . . .
H3 H 0.4686 0.2516 0.7894 0.044 Uiso 1 1 d R . .
C4 C 0.3467(5) 0.1378(9) 0.7418(4) 0.0317(16) Uani 1 1 d . . .
H4 H 0.3147 0.1293 0.7888 0.038 Uiso 1 1 d R . .
C5 C 0.1533(5) -0.0269(9) 0.7433(4) 0.0335(17) Uani 1 1 d . . .
H5 H 0.1858 0.0053 0.7906 0.040 Uiso 1 1 d R . .
C6 C 0.0610(5) -0.0969(10) 0.7433(4) 0.0379(18) Uani 1 1 d . . .
H6 H 0.0300 -0.1104 0.7906 0.045 Uiso 1 1 d R . .
C7 C 0.0132(5) -0.1480(9) 0.6746(5) 0.0365(18) Uani 1 1 d . . .
H7 H -0.0501 -0.1970 0.6749 0.044 Uiso 1 1 d R . .
C8 C 0.0580(5) -0.1271(9) 0.6062(4) 0.0338(17) Uani 1 1 d . . .
H8 H 0.0248 -0.1605 0.5593 0.041 Uiso 1 1 d R . .
C9 C 0.1566(5) -0.0948(9) 0.4602(4) 0.0331(17) Uani 1 1 d . . .
H9 H 0.0936 -0.1449 0.4601 0.040 Uiso 1 1 d R . .
C10 C 0.2011(5) -0.0802(10) 0.3920(4) 0.0382(18) Uani 1 1 d . . .
H10 H 0.1684 -0.1159 0.3452 0.046 Uiso 1 1 d R . .
C11 C 0.2963(5) -0.0112(9) 0.3915(4) 0.0383(18) Uani 1 1 d . . .
H11 H 0.3289 -0.0034 0.3447 0.046 Uiso 1 1 d R . .
C12 C 0.3405(5) 0.0443(9) 0.4600(4) 0.0343(17) Uani 1 1 d . . .
H12 H 0.4037 0.0933 0.4594 0.041 Uiso 1 1 d R . .
C13 C 0.3450(4) 0.0919(8) 0.6035(4) 0.0246(14) Uani 1 1 d . . .
C14 C 0.2992(4) 0.0747(8) 0.6738(4) 0.0259(15) Uani 1 1 d . . .
C15 C 0.1996(4) -0.0025(8) 0.6736(4) 0.0264(15) Uani 1 1 d . . .
C16 C 0.1528(4) -0.0564(8) 0.6045(4) 0.0263(15) Uani 1 1 d . . .
C17 C 0.2017(4) -0.0376(8) 0.5313(4) 0.0262(15) Uani 1 1 d . . .
C18 C 0.2958(4) 0.0314(8) 0.5312(4) 0.0251(15) Uani 1 1 d . . .
C21 C 0.2068(5) 0.4535(9) 0.4988(4) 0.0307(16) Uani 1 1 d . . .
C22 C 0.2997(5) 0.5191(9) 0.4984(4) 0.0334(17) Uani 1 1 d . . .
C23 C 0.3458(4) 0.5805(9) 0.5658(4) 0.0285(16) Uani 1 1 d . . .
C24 C 0.3009(5) 0.5675(8) 0.6344(4) 0.0269(15) Uani 1 1 d . . .
C25 C 0.2086(5) 0.4981(8) 0.6353(4) 0.0270(15) Uani 1 1 d . . .
C26 C 0.1614(4) 0.4416(9) 0.5678(4) 0.0274(15) Uani 1 1 d . . .
F21 F 0.1610(3) 0.3997(5) 0.4336(2) 0.0448(11) Uani 1 1 d . . .
F22 F 0.3450(3) 0.5286(6) 0.4316(2) 0.0486(12) Uani 1 1 d . . .
F23 F 0.4366(3) 0.6444(5) 0.5652(2) 0.0415(11) Uani 1 1 d . . .
F24 F 0.3449(3) 0.6247(5) 0.7000(2) 0.0371(10) Uani 1 1 d . . .
F25 F 0.1648(3) 0.4829(6) 0.7021(2) 0.0397(11) Uani 1 1 d . . .
F26 F 0.0701(3) 0.3773(5) 0.5682(2) 0.0418(11) 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'
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
_geom_angle_publ_flag
C2 C1 C13 121.2(6) . . ?
C1 C2 C3 121.6(6) . . ?
C4 C3 C2 118.2(7) . . ?
C3 C4 C14 122.3(7) . . ?
C6 C5 C15 120.6(7) . . ?
C5 C6 C7 120.5(7) . . ?
C8 C7 C6 119.6(6) . . ?
C7 C8 C16 121.1(7) . . ?
C10 C9 C17 122.1(7) . . ?
C9 C10 C11 119.6(7) . . ?
C12 C11 C10 118.7(7) . . ?
C11 C12 C18 122.7(7) . . ?
C14 C13 C1 117.6(6) . . ?
C14 C13 C18 120.1(6) . . ?
C1 C13 C18 122.3(6) . . ?
C4 C14 C13 119.1(6) . . ?
C4 C14 C15 121.6(6) . . ?
C13 C14 C15 119.2(6) . . ?
C16 C15 C5 119.3(6) . . ?
C16 C15 C14 120.2(6) . . ?
C5 C15 C14 120.4(6) . . ?
C15 C16 C8 118.9(6) . . ?
C15 C16 C17 120.0(6) . . ?
C8 C16 C17 121.1(6) . . ?
C18 C17 C9 118.6(6) . . ?
C18 C17 C16 120.1(6) . . ?
C9 C17 C16 121.3(6) . . ?
C17 C18 C12 118.2(6) . . ?
C17 C18 C13 120.3(6) . . ?
C12 C18 C13 121.4(6) . . ?
F21 C21 C22 120.6(6) . . ?
F21 C21 C26 119.9(6) . . ?
C22 C21 C26 119.5(6) . . ?
F22 C22 C21 120.0(6) . . ?
F22 C22 C23 119.6(6) . . ?
C21 C22 C23 120.4(6) . . ?
F23 C23 C24 119.6(6) . . ?
F23 C23 C22 120.3(6) . . ?
C24 C23 C22 120.0(6) . . ?
F24 C24 C23 120.6(6) . . ?
F24 C24 C25 119.6(6) . . ?
C23 C24 C25 119.7(6) . . ?
F25 C25 C24 120.1(6) . . ?
F25 C25 C26 119.6(6) . . ?
C24 C25 C26 120.4(6) . . ?
F26 C26 C25 120.6(6) . . ?
F26 C26 C21 119.5(6) . . ?
C25 C26 C21 119.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.358(9) . ?
C1 C13 1.420(9) . ?
C2 C3 1.390(10) . ?
C3 C4 1.371(9) . ?
C4 C14 1.404(9) . ?
C5 C6 1.382(9) . ?
C5 C15 1.407(9) . ?
C6 C7 1.390(10) . ?
C7 C8 1.375(10) . ?
C8 C16 1.418(9) . ?
C9 C10 1.365(10) . ?
C9 C17 1.421(9) . ?
C10 C11 1.417(10) . ?
C11 C12 1.375(10) . ?
C12 C18 1.412(10) . ?
C13 C14 1.408(9) . ?
C13 C18 1.471(9) . ?
C14 C15 1.496(8) . ?
C15 C16 1.395(9) . ?
C16 C17 1.476(9) . ?
C17 C18 1.403(8) . ?
C21 F21 1.333(7) . ?
C21 C22 1.378(9) . ?
C21 C26 1.382(10) . ?
C22 F22 1.347(8) . ?
C22 C23 1.383(9) . ?
C23 F23 1.347(7) . ?
C23 C24 1.374(9) . ?
C24 F24 1.336(7) . ?
C24 C25 1.380(9) . ?
C25 F25 1.340(7) . ?
C25 C26 1.381(9) . ?
C26 F26 1.354(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142144
