Highly fluorinated benzobisbenzothiophenes.
Wang, Yongfeng; Parkin, Sean R.; Gierschner, Johannes; Watson, Mark D.; Organic letters 10 (2008) 3307–3310; doi:10.1021/ol8003468

data_1504619
_publ_section_title
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 Highly fluorinated benzobisbenzothiophenes.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3307
_journal_page_last               3310
_journal_paper_doi               10.1021/ol8003468
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C20 F14 S2'
_chemical_formula_sum            'C20 F14 S2'
_chemical_formula_weight         570.32
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7116(15)
_cell_length_b                   6.3972(13)
_cell_length_c                   17.574(3)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      5.08
_cell_volume                     858.5(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker-Nonius, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .923
_diffrn_measured_fraction_theta_max .923
_diffrn_measurement_device_type  'X8 Proteum diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2023
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            814
_diffrn_reflns_theta_full        69.37
_diffrn_reflns_theta_max         69.37
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.359
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.4079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'very thin flake'
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.219
_refine_diff_density_rms         .396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.330
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         814
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      2.056
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.1613
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4731
_refine_ls_wR_factor_ref         0.4768
_reflns_number_gt                723
_reflns_number_total             814
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol8003468-file001.cif
_cod_data_source_block           x06188t4_1b
_cod_depositor_comments
;

2019-03-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_moiety     'C40 F28 S4'
_cod_original_formula_sum        'C40 F28 S4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1140.64
_cod_database_code               1504619