A polymorph of 1,2-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]disulfane
Hartung, Jens; Daniel, Kristina; Schmidt, Philipp; Laug, Stefanie; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica, Section E 61 (2005) o3971–o3973; doi:10.1107/S1600536805034859

data_2207531
_publ_section_title
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A polymorph of 1,2-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]disulfane
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_journal_coeditor_code           FL6195
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o3971
_journal_page_last               o3973
_journal_paper_doi               10.1107/S1600536805034859
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H10 Cl2 N2 S4'
_chemical_formula_moiety         'C18 H10 Cl2 N2 S4'
_chemical_formula_sum            'C18 H10 Cl2 N2 S4'
_chemical_formula_weight         453.44
_chemical_melting_point          430
_chemical_name_systematic
;
1,2-bis[4-(p-chlorophenyl)-1,3-thiazol-2-yl]disulfane
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.293(3)
_cell_length_b                   9.999(3)
_cell_length_c                   37.594(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      12.27
_cell_measurement_theta_min      4.33
_cell_volume                     7625(3)
_computing_cell_refinement       'CAD-4 Diffractometer Control Software'
_computing_data_collection
;
CAD-4 Diffractometer Control Software (Enraf--Nonius, 1993)
;
_computing_data_reduction        'CAD-4 Diffractometer Control Software'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7300
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.057P)^2^+7.2189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3152
_reflns_number_total             5282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6195.cif
_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 
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207531