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_1505114
_publ_section_title
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 Fluorinated diphenylpolyenes: crystal structures and emission properties.
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_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_moiety         'C18 H6 F10'
_chemical_formula_sum            'C18 H6 F10'
_chemical_formula_weight         412.23
_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                80.335(3)
_cell_angle_beta                 78.540(4)
_cell_angle_gamma                73.542(4)
_cell_formula_units_Z            1
_cell_length_a                   5.9392(13)
_cell_length_b                   8.1021(18)
_cell_length_c                   8.5594(19)
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      23.612
_cell_measurement_theta_min      2.490
_cell_volume                     384.39(15)
_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  0.0088
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2370
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  978
_diffrn_standards_number         36
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0829P)^2^+0.1048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                1461
_reflns_number_total             1656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0766104-file006.cif
_cod_data_source_block           soffc
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               1505114