5,5'-Dimethyl-2,2'-[<i>p</i>-phenylenebis(methylenethio)]bis(4,5-dihydrothiazole)
Zhou, Xi-Fei; Hai-Jun Chi; Liang, Dong; Sun, Dong-Mei; Wang, Wei; Acta Crystallographica Section E 63 (2007) o3864–o3864; doi:10.1107/S1600536807040469

data_2214969
_publ_section_title
5,5'-Dimethyl-2,2'-[<i>p</i>-phenylenebis(methylenethio)]bis(4,5-dihydrothiazole)
_journal_coeditor_code           BH2122
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3864
_journal_page_last               o3864
_journal_paper_doi               10.1107/S1600536807040469
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H20 N2 S4'
_chemical_formula_moiety         'C16 H20 N2 S4'
_chemical_formula_sum            'C16 H20 N2 S4'
_chemical_formula_weight         368.62
_chemical_melting_point          378.5(5)
_chemical_name_systematic
;
5,5'-Dimethyl-2,2'-[p-phenylenebis(methylenethio)]bis(4,5-dihydrothiazole)
;
_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                 99.519(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9337(8)
_cell_length_b                   16.133(2)
_cell_length_c                   8.2475(10)
_cell_measurement_reflns_used    1193
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.52
_cell_volume                     909.87(19)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3806
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.344
_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     101
_refine_ls_number_reflns         1605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.5874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                1155
_reflns_number_total             1605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '378-379' was changed to '378.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '378-379' was changed to '378.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        909.89(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214969
_cod_database_fobs_code          2214969