2,5-Bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]-1,3,4-thiadiazole
Partl, Gabriel; Laus, Gerhard; Wurst, Klaus; Kopacka, Holger; Müller, Thomas; Huppertz, Hubert; Schottenberger, Herwig; IUCrData 2 (2017) x170110–; doi:10.1107/S2414314617001109

data_1545492
_publ_section_title
;
 2,5-Bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]-1,3,4-thiadiazole
;
_journal_coeditor_code           HB4113
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170110
_journal_paper_doi               10.1107/S2414314617001109
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C18 H8 F26 N2 S3'
_chemical_formula_moiety         'C18 H8 F26 N2 S3'
_chemical_formula_sum            'C18 H8 F26 N2 S3'
_chemical_formula_weight         842.44
_chemical_name_systematic
2,5-Bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]-1,3,4-thiadiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.442(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.014(11)
_cell_length_b                   5.7338(15)
_cell_length_c                   11.880(3)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    176(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2785.4(13)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae et al., 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>XT</i> in SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      176(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26073
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.248
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+5.7325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2213
_reflns_number_total             2448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4113sup1.cif
_cod_data_source_block           I
_cod_database_code               1545492
_cod_database_fobs_code          1545492
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              10268
_shelx_res_checksum              12504