Fluorinated diphenylpolyenes: crystal structures and emission properties.
Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki; The journal of physical chemistry. A 111 (2007) 13441–13451; doi:10.1021/jp0766104

data_1505113
_publ_section_title
;
 Fluorinated diphenylpolyenes: crystal structures and emission properties.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              13441
_journal_page_last               13451
_journal_paper_doi               10.1021/jp0766104
_journal_volume                  111
_journal_year                    2007
_chemical_formula_sum            'C18 H10 F6'
_chemical_formula_weight         340.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.901(2)
_cell_angle_beta                 79.877(2)
_cell_angle_gamma                77.540(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9822(8)
_cell_length_b                   7.2167(9)
_cell_length_c                   7.3338(9)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.192
_cell_measurement_theta_min      2.822
_cell_volume                     355.15(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2197
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  736
_diffrn_standards_number         59
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0889P)^2^+0.0498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                1440
_reflns_number_total             1540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0766104-file005.cif
_cod_data_source_block           so3fa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505113