3,4-Bis(1,3-benzothiazol-2-yl)furan
Mrvos-Sermek, D.; Tralic-Kulenovic, V.; Nagl, A.; Fiser-Jakic, L.; Acta Crystallographica Section C 52 (1996) 2541–2543; doi:10.1107/S0108270196005446

data_2005554
_publ_section_title
;
 3,4-Bis(1,3-benzothiazol-2-yl)furan
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2541
_journal_page_last               2543
_journal_paper_doi               10.1107/S0108270196005446
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C18 H10 N2 O S2'
_chemical_formula_structural     'C18 H10 N2 O S2'
_chemical_formula_sum            'C18 H10 N2 O S2'
_chemical_formula_weight         334.42
_chemical_melting_point          360.0(10)
_chemical_name_common            furylbenzothiazol
_chemical_name_systematic
;
3,4-bis-(2-benzothiazolyl)furan
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8
and 6.1.1.4)
;
_cell_angle_alpha                90.
_cell_angle_beta                 93.25(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.753(7)
_cell_length_b                   4.017(1)
_cell_length_c                   17.476(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.64
_cell_measurement_theta_min      3.94
_cell_volume                     1454.5(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics
'ORTEP92 (Vickovi\'c, 1994). Geometric calculations: CSU (Vickovi\'c, 1988)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 diffractometer updated by Stoe'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1645
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         0.021
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0519P)^2^ + 0.1898P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_obs         0.1079
_reflns_number_observed          1622
_reflns_number_total             1645
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '359-361' was changed to '360.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1454.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005554