1-Methyl-4-({5-[(4-methylphenyl)sulfanyl]pentyl}sulfanyl)benzene
Brito, Iván; Cárdenas, Alejandro; Albanez, Joselyn; Bolte, Michael; López-Rodríguez, Matías; Acta Crystallographica Section E 65 (2009) o2980–; doi:10.1107/S1600536809044870

data_2224384
_publ_section_title
;
 1-Methyl-4-({5-[(4-methylphenyl)sulfanyl]pentyl}sulfanyl)benzene
;
_journal_coeditor_code           OM2292
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2980
_journal_paper_doi               10.1107/S1600536809044870
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H24 S2'
_chemical_formula_moiety         'C19 H24 S2'
_chemical_formula_sum            'C19 H24 S2'
_chemical_formula_weight         316.5
_chemical_name_systematic
;
1-Methyl-4-({5-[(4-methylphenyl)sulfanyl]pentyl}sulfanyl)benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.586(4)
_cell_angle_beta                 88.355(4)
_cell_angle_gamma                83.937(4)
_cell_formula_units_Z            4
_cell_length_a                   5.7350(3)
_cell_length_b                   14.8989(7)
_cell_length_c                   20.5873(9)
_cell_measurement_reflns_used    28731
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.4
_cell_volume                     1741.13(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31941
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9159
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                6312
_reflns_number_total             7762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2292.cif
_cod_data_source_block           I
_cod_original_cell_volume        1741.13(14)
_cod_database_code               2224384
_cod_database_fobs_code          2224384