1,2-Bis{2-[(1,3-benzothiazol-2-yl)sulfanylmethyl]phenoxy}ethane
Zhang, Liang-Wei; Wu, Wen-Yu; Su, Zhong-Xing; Zhang, Ai-Jiang; Liu, Xiang; Acta Crystallographica Section E 66 (2010) o2229–; doi:10.1107/S160053681003062X

data_2228093
_publ_section_title
;
 1,2-Bis{2-[(1,3-benzothiazol-2-yl)sulfanylmethyl]phenoxy}ethane
;
_journal_coeditor_code           XU5002
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2229
_journal_paper_doi               10.1107/S160053681003062X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H24 N2 O2 S4'
_chemical_formula_moiety         'C30 H24 N2 O2 S4'
_chemical_formula_sum            'C30 H24 N2 O2 S4'
_chemical_formula_weight         572.75
_chemical_name_systematic
;
1,2-Bis{2-[(1,3-benzothiazol-2-yl)sulfanylmethyl]phenoxy}ethane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.4220(10)
_cell_angle_beta                 76.2850(10)
_cell_angle_gamma                68.9930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8194(6)
_cell_length_b                   10.7740(8)
_cell_length_c                   14.0716(9)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.27
_cell_volume                     1348.32(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7093
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.6717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3531
_reflns_number_total             4947
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5002.cif
_cod_data_source_block           I
_cod_database_code               2228093
_cod_database_fobs_code          2228093