1,1,2,2-Tetrakis(1,3-benzothiazol-2-yl)ethene chloroform disolvate
Hagos, Tesfamariam K.; Nogai, Stefan D.; Dobrzańska, Liliana; Cronje, Stephanie; Raubenheimer, Helgard G.; Acta Crystallographica Section E 66 (2010) o2378–; doi:10.1107/S1600536810032526

data_2227589
_publ_section_title
;
 1,1,2,2-Tetrakis(1,3-benzothiazol-2-yl)ethene chloroform disolvate
;
_journal_coeditor_code           HG2698
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2378
_journal_paper_doi               10.1107/S1600536810032526
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H16 N4 S4, 2C H Cl3'
_chemical_formula_moiety         'C30 H16 N4 S4, 2(C H Cl3)'
_chemical_formula_sum            'C32 H18 Cl6 N4 S4'
_chemical_formula_weight         799.44
_chemical_name_common            work
_chemical_name_systematic
;
1,1,2,2-Tetrakis(1,3-benzothiazol-2-yl)ethene chloroform disolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.955(2)
_cell_length_b                   16.299(3)
_cell_length_c                   11.569(2)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.512
_cell_measurement_theta_min      2.709
_cell_volume                     1692.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19051
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.7704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0425P)^2^+1.4464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                3704
_reflns_number_total             4018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2698.cif
_cod_data_source_block           I
_cod_original_cell_volume        1692.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227589
_cod_database_fobs_code          2227589