Tetradecafluorosexithiophene: The First Perfluorinated Oligothiophene
Youichi Sakamoto; Shingo Komatsu; Toshiyasu Suzuki; Journal of the American Chemical Society 123 (2001) 4643–4644; doi:10.1021/ja015712j

data_4115549
_publ_contact_author_address
;
    Myodaiji Okazaki
    444-8585, Japan
;
_publ_contact_author_email       ' toshy@ims.ac.jp '
_publ_contact_author_fax         ' 81-0564-54-2254 '
_publ_contact_author_name        ' Toshiyasu Suzuki '
_publ_contact_author_phone       ' 81-0564-55-7417 '
_publ_section_title
;
 Tetradecafluorosexithiophene: The First Perfluorinated Oligothiophene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4643
_journal_page_last               4644
_journal_paper_doi               10.1021/ja015712j
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C24 F14 S6 '
_chemical_formula_sum            'C24 F14 S6'
_chemical_formula_weight         746.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Jun 14 15:35:05 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 108.631(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.549(6)
_cell_length_b                   5.323(2)
_cell_length_c                   13.214(4)
_cell_measurement_temperature    288.2
_cell_volume                     1236.3(7)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6724
_diffrn_reflns_theta_max         27.84
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       orange
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1411
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0932P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                1411
_reflns_number_total             2654
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja015712j_s2.cif
_cod_data_source_block           PF-6T
_cod_original_cell_volume        1236.3(6)
_cod_original_formula_sum        'C24 F14 S6 '
_cod_database_code               4115549