2-[3,5-Bis(5,6-dihydro-4<i>H</i>-1,3-thiazin-2-ylsulfanylmethyl)-2,4,6-trimethylbenzylsulfanyl]-5,6-dihydro-4<i>H</i>-1,3-thiazine
Wei Wang; Bing Zhao; Dong Liang; Yu-Lai Feng; Xiao-Yu Fan; Acta Crystallographica Section E 63 (2007) o3370–o3370; doi:10.1107/S1600536807029157

data_2214560
_publ_section_title
2-[3,5-Bis(5,6-dihydro-4<i>H</i>-1,3-thiazin-2-ylsulfanylmethyl)-2,4,6-trimethylbenzylsulfanyl]-5,6-dihydro-4<i>H</i>-1,3-thiazine
_journal_coeditor_code           BV2058
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3370
_journal_page_last               o3370
_journal_paper_doi               10.1107/S1600536807029157
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H33 N3 S6'
_chemical_formula_moiety         'C24 H33 N3 S6'
_chemical_formula_sum            'C24 H33 N3 S6'
_chemical_formula_weight         555.89
_chemical_melting_point          455
_chemical_name_systematic
;
2-[3,5-Bis(5,6-dihydro-4<i>H</i>-1,3-thiazin-2-ylsulfanylmethyl)-2,4,6-
trimethylbenzylsulfanyl]-5,6-dihydro-4<i>H</i>-1,3-thiazine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 119.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.146(3)
_cell_length_b                   10.123(2)
_cell_length_c                   17.408(4)
_cell_measurement_reflns_used    5347
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     2637.5(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 1999)
;
_computing_data_reduction        CrystalClear
_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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17102
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0604P)^2^+3.1576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                4350
_reflns_number_total             5178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2637.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214560
_cod_database_fobs_code          2214560