Arene–perfluoroarene interactions in crystal engineering. 5. Octafluoronaphthalene–tetrathiafulvalene (1/1)
Batsanov, Andrei S.; Collings, Jonathan C.; Howard, Judith A. K.; Marder, Todd B.; Perepichka, Dmitrii F.; Acta Crystallographica Section C 57 (2001) 1306–1307; doi:10.1107/S0108270101013075

data_2012304
_publ_section_title
;
 Arene--perfluoroarene interactions in crystal engineering. 5.
 Octafluoronaphthalene--tetrathiafulvalene (1/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1306
_journal_page_last               1307
_journal_paper_doi               10.1107/S0108270101013075
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 F8 , C6 H4 S4'
_chemical_formula_sum            'C16 H4 F8 S4'
_chemical_formula_weight         476.43
_chemical_melting_point          .383E-305
_chemical_name_common            OFN-TTF
_chemical_name_systematic
;
Octafluoronaphthalene-tetrathiafulvalene (1/1)
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 98.160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.581(3)
_cell_length_b                   6.321(2)
_cell_length_c                   15.355(2)
_cell_measurement_reflns_used    992
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      12.0
_cell_volume                     824.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9843
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .661
_exptl_absorpt_correction_T_max  .962
_exptl_absorpt_correction_T_min  .763
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1997)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .08
_refine_diff_density_max         .35
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.3542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .060
_reflns_number_gt                1967
_reflns_number_total             2196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1464.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012304
_cod_database_fobs_code          2012304