Partial fluorination overcomes herringbone crystal packing in small polycyclic aromatics.
Cho, Don M.; Parkin, Sean R.; Watson, Mark D.; Organic letters 7 (2005) 1067–1068; doi:10.1021/ol050019c

data_1506506
_publ_section_title
;
 Partial fluorination overcomes herringbone crystal packing in small
 polycyclic aromatics.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1067
_journal_page_last               1068
_journal_paper_doi               10.1021/ol050019c
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C14 H4 F4 S4'
_chemical_formula_weight         376.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                63.8620(11)
_cell_angle_beta                 79.9870(11)
_cell_angle_gamma                76.5700(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7380(2)
_cell_length_b                   9.4910(2)
_cell_length_c                   10.2470(2)
_cell_measurement_temperature    90(2)
_cell_volume                     570.27(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5083
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.876
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                1903
_reflns_number_total             2610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol050019csi20050106_103707.cif
_cod_data_source_block           2a
_cod_database_code               1506506