2-(4-Chlorophenyl)-5-{3,4-dibutoxy-5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl}-1,3,4-oxadiazole
Li, Hai-Lin; Wang, Hong-Wei; Lu, Ran-Zhe; Wang, Hai-Bo; Acta Crystallographica Section E 64 (2008) o2298–; doi:10.1107/S1600536808035848

data_2220225
_publ_section_title
2-(4-Chlorophenyl)-5-{3,4-dibutoxy-5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl}-1,3,4-oxadiazole
_journal_coeditor_code           HK2553
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2298
_journal_paper_doi               10.1107/S1600536808035848
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C28 H26 Cl2 N4 O4 S'
_chemical_formula_sum            'C28 H26 Cl2 N4 O4 S'
_chemical_formula_weight         585.49
_chemical_melting_point          451
_chemical_name_systematic
;
2-(4-Chlorophenyl)-5-{3,4-dibutoxy-5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-
yl]thiophen-2-yl}-1,3,4-oxadiazole
;
_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           'from SHELXL97 CIF and IUCr SHELXL97-template'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.215(4)
_cell_length_b                   22.847(5)
_cell_length_c                   14.933(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     5605(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10353
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0795
_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^)+(0.0600P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                2050
_reflns_number_total             5053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2553.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '451K' was changed to '451' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '451K' was changed to '451' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5605.(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220225
_cod_database_fobs_code          2220225