An octafluoronaphthalene:indene (1:2) adduct
Leban, Ivan; Zupančič, Nataša; Golič, Ljubo; Šket, Boris; Acta Crystallographica Section C 50 (1994) 1465–1467; doi:10.1107/S0108270194002350

data_2010045
_publ_section_title
;
 An octafluoronaphthalene:indene (1:2) adduct
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1465
_journal_page_last               1467
_journal_paper_doi               10.1107/S0108270194002350
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H16 F8'
_chemical_formula_sum            'C28 H16 F8'
_chemical_formula_weight         504.41
_chemical_melting_point          516.6(5)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                83.160(10)
_cell_angle_beta                 81.170(10)
_cell_angle_gamma                71.230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5460(10)
_cell_length_b                   9.6290(10)
_cell_length_c                   15.876(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1076.3(2)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction
;
NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'variable rate \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11972
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.138
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       'Transparent prisms'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.231
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_obs          0.0401
_refine_ls_shift/esd_max         -0.060
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0711P)^2^+0.1142P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1255
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          3165
_reflns_number_total             5166
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ka1075.cif
_cod_data_source_block           sket
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '243-244 \%' was changed to
'516.6(5)' - 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 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '243-244 \%' was changed to
'516.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010045