1,3-Bis{[(2,6-dimethylphenyl)sulfanyl]methyl}benzene
Garita-Salazar, Bruno; Pineda, Leslie W.; IUCrData 4 (2019) x190677–; doi:10.1107/S2414314619006771

data_1551159
_publ_section_title
;
 1,3-Bis{[(2,6-dimethylphenyl)sulfanyl]methyl}benzene
;
_journal_coeditor_code           HB4295
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190677
_journal_paper_doi               10.1107/S2414314619006771
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C24 H26 S2'
_chemical_formula_moiety         'C24 H26 S2'
_chemical_formula_sum            'C24 H26 S2'
_chemical_formula_weight         378.57
_chemical_name_common            'C24 H26 S2'
_chemical_name_systematic
;
1,3-Bis{[(2,6-dimethylphenyl)sulfanyl]methyl}benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.6980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4487(2)
_cell_length_b                   23.7284(5)
_cell_length_c                   10.4078(2)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2120
_cell_measurement_theta_min      3.7256
_cell_volume                     2018.22(8)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>shelXle</i> (H\"ubschle et al., 2011 and Mercury (Macrae
et al., 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30031
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.73
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0360P)^2^+0.9617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                3342
_reflns_number_total             3679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4295sup1.cif
_cod_data_source_block           I
_cod_database_code               1551159
_cod_database_fobs_code          1551159
_shelx_hkl_checksum              42093
_shelx_res_checksum              460