2,4,6-Trimethyl-1,3,5-tris(2-thiazolin-2-ylsulfanylmethyl)benzene
Sheng Zhong; Jing Wang; Wei Wang; Acta Crystallographica Section E 62 (2006) o4491–o4492; doi:10.1107/S160053680603697X

data_2210470
_publ_section_title
;
 2,4,6-Trimethyl-1,3,5-tris(2-thiazolin-2-ylsulfanylmethyl)benzene
;
_journal_coeditor_code           AT2103
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4491
_journal_page_last               o4492
_journal_paper_doi               10.1107/S160053680603697X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H27 N3 S6'
_chemical_formula_moiety         'C21 H27 N3 S6'
_chemical_formula_sum            'C21 H27 N3 S6'
_chemical_formula_weight         513.82
_chemical_melting_point          421
_chemical_name_systematic
;
2,4,6-trimethyl-1,3,5-tris(2-thiazolin-2-ylsulfanylmethyl)benzene
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.381(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.834(4)
_cell_length_b                   14.899(3)
_cell_length_c                   16.797(3)
_cell_measurement_reflns_used    2707
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.45
_cell_volume                     4910.6(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12381
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.252
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.8708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2688
_reflns_number_total             4341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2103.cif
_cod_data_source_block           I
_cod_original_cell_volume        4910.5(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210470
_cod_database_fobs_code          2210470