Bis[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl] ether
Chen, Hui-Guo; Li, Xiao-Feng; An, Yan; Yao, Li-Hui; Liu, Wei-Sheng; Acta Crystallographica Section E 66 (2010) o125–; doi:10.1107/S1600536809052301

data_2224711
_publ_section_title
;
 Bis[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl] ether
;
_journal_coeditor_code           NG2684
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o125
_journal_paper_doi               10.1107/S1600536809052301
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H16 N2 O S4'
_chemical_formula_moiety         'C18 H16 N2 O S4'
_chemical_formula_sum            'C18 H16 N2 O S4'
_chemical_formula_weight         404.57
_chemical_name_systematic
;
Bis[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl] ether
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.571(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.617(3)
_cell_length_b                   4.7085(3)
_cell_length_c                   17.7866(15)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0970
_cell_measurement_theta_min      2.7750
_cell_volume                     1843.9(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2930
_diffrn_reflns_theta_full        68.27
_diffrn_reflns_theta_max         68.0970
_diffrn_reflns_theta_min         2.7750
_exptl_absorpt_coefficient_mu    4.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                1353
_reflns_number_total             1682
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2684.cif
_cod_data_source_block           I
_cod_original_cell_volume        1843.9(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224711
_cod_database_fobs_code          2224711