Arene-perfluoroarene interactions in crystal engineering. Part 3. Single-crystal structures of 1 : 1 complexes of octafluoronaphthalene with fused-ring polyaromatic hydrocarbons
Collings, Jonathan C.; Roscoe, Karl P.; Thomas, Rhodri Ll.; Batsanov, Andrei S.; Stimson, Lorna M.; Howard, Judith A. K.; Marder, Todd B.; New Journal of Chemistry 25 (2001) 1410–1417; doi:10.1039/b105502j

data_7052472
_publ_section_title
;
 Arene-perfluoroarene interactions in crystal engineering. Part 3.
 Single-crystal structures of 1 : 1 complexes of octafluoronaphthalene
 with fused-ring polyaromatic hydrocarbons
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1410
_journal_page_last               1417
_journal_paper_doi               10.1039/b105502j
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C10 F8,C14 H10'
_chemical_formula_sum            'C24 H10 F8'
_chemical_formula_weight         450.32
_chemical_melting_point          446.1(10)
_chemical_name_systematic
; 
perfluoronaphthalene phenanthrene complex (1:1)
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/m
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.39(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.923(2)
_cell_length_b                   17.925(3)
_cell_length_c                   8.080(3)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     971.2(5)
_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      295(2)
_diffrn_detector_area_resol_mean 8
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3499
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        2.3
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_reflns_number_gt                319
_reflns_number_total             1145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b105502j.txt
_cod_data_source_block           \b-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '172--174\% C' was changed to
'446.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-03
;
_cod_original_cell_volume        971.3(4)
_cod_database_code               7052472