Arene–perfluoroarene interactions in crystal engineering 8: structures of 1:1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons
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.; New Journal of Chemistry 26 (2002) 1740–1746; doi:10.1039/B207102A

data_7050999
_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       '\w 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/[\s^2^(Fo^2^)+(0.0896P)^2^+6.6P] where P==(Fo^2^+2Fc^2^)/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>2\s(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