(<i>E</i>,<i>E</i>,<i>E</i>)-1,3,5-Tris[4-(acetylsulfanyl)styryl]benzene toluene hemisolvate
Henning Osholm Sørensen; Magnus Magnussen; Nicolai Stuhr-Hansen; Acta Crystallographica Section C 61 (2005) o503–o505; doi:10.1107/S0108270105020949

data_2015062
_publ_section_title
;
 (<i>E</i>,<i>E</i>,<i>E</i>)-1,3,5-Tris[4-(acetylsulfanyl)styryl]benzene
 toluene hemisolvate
;
_journal_coeditor_code           SK1855
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o503
_journal_page_last               o505
_journal_paper_doi               10.1107/S0108270105020949
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C36 H30 O3 S3, 0.5C7 H8'
_chemical_formula_moiety         'C36 H30 O3 S3, 0.5C7 H8'
_chemical_formula_sum            'C39.5 H34 O3 S3'
_chemical_formula_weight         652.85
_chemical_name_systematic
;
(E,E,E)-1,3,5-Tris[4-(acetylsulfanyl)styryl]benzene toluene hemisolvate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.115(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.419(3)
_cell_length_b                   6.8061(4)
_cell_length_c                   28.813(3)
_cell_measurement_reflns_used    37009
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.18
_cell_volume                     6706.1(12)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and MERCURY (Bruno <i>et al.</i>, 2002)
;
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            86319
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'via Gaussian integration (Coppens, 1970)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.779
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0498P)^2^+9.7732P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                7824
_reflns_number_total             9790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1855.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39.50 H34 O3 S3'
_cod_database_code               2015062
_cod_database_fobs_code          2015062