1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene
Tayamon, Shahedeh; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o1953–; doi:10.1107/S160053681202418X

data_2235059
_publ_section_title
;
 1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene
;
_journal_coeditor_code           HB6818
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1953
_journal_paper_doi               10.1107/S160053681202418X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H18 S2'
_chemical_formula_moiety         'C16 H18 S2'
_chemical_formula_sum            'C16 H18 S2'
_chemical_formula_weight         274.42
_chemical_name_systematic
;
1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.099(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3640(4)
_cell_length_b                   7.6408(3)
_cell_length_c                   18.1106(7)
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71
_cell_measurement_theta_min      4
_cell_volume                     1433.90(10)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9993
_diffrn_reflns_theta_full        71.56
_diffrn_reflns_theta_max         71.56
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  0.5131
_exptl_absorpt_correction_T_min  0.2990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0629P)^2^+0.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2672
_reflns_number_total             2773
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6818.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2235059
_cod_database_fobs_code          2235059