<i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis[2-(ethylsulfanyl)phenyl]cyclobutane
Sohr, Barbara; Glöcklhofer, Florian; Stöger, Berthold; Weil, Matthias; Fröhlich, Johannes; IUCrData 1 (2016) x152426–; doi:10.1107/S2414314615024268

data_1542485
_publ_section_title
;
 <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis[2-(ethylsulfanyl)phenyl]cyclobutane
;
_journal_coeditor_code           HB4001
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152426
_journal_paper_doi               10.1107/S2414314615024268
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C36 H40 S4'
_chemical_formula_moiety         'C36 H40 S4'
_chemical_formula_sum            'C36 H40 S4'
_chemical_formula_weight         600.92
_chemical_name_systematic
<i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis[2-(ethylsulfanyl)phenyl]cyclobutane
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.400(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2972(8)
_cell_length_b                   13.0708(10)
_cell_length_c                   21.3833(17)
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.9
_cell_volume                     3123.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31669
_diffrn_reflns_theta_full        31.7
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.2775
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.21
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    80
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0194
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                4606
_reflns_number_total             5518
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542485.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1542485
_cod_database_fobs_code          1542485