Ethyl 5-[2-(2-aminophénylimino)-2-phényléthylidène]-4-(4-chlorophényl)-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate et éthyl 5-{2-[2-(méthylamino)phénylimino]-2-phényléthylidène}-4-(4-nitrophényl)-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate
El Hazazi, S.; Baouid, A.; Hasnaoui, A.; Pierrot, M.; Acta Crystallographica Section C 58 (2002) o585–o588; doi:10.1107/S0108270102012647

data_2012923
_publ_section_title
;Ethyl
 5-[2-(2-aminoph\'enylimino)-2-ph\'enyl\'ethylid\`ene]-4-(4-chloroph\'enyl)-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate
 et \'ethyl
 5-{2-[2-(m\'ethylamino)ph\'enylimino]-2-ph\'enyl\'ethylid\`ene}-4-(4-nitroph\'enyl)-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o585
_journal_page_last               o588
_journal_paper_doi               10.1107/S0108270102012647
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C25 H21 Cl N4 O2 S'
_chemical_formula_structural     'C25 H21 Cl N4 O2 S'
_chemical_formula_sum            'C25 H21 Cl N4 O2 S'
_chemical_formula_weight         476.97
_chemical_name_systematic
;
Ethyl 5-[2-(2-aminophenylimino)-2-phenylethylidene]-
4-(4-chlorophenyl)-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.667(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.98260(10)
_cell_length_b                   9.5040(2)
_cell_length_c                   25.0790(10)
_cell_measurement_reflns_used    26069
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      3.0
_cell_volume                     2379.20(11)
_computing_cell_refinement       'KappaCCD Reference Manual'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO et SCALEPACK (Otwinoski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26069
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.042
_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^)+(0.0670P)^2^+0.7595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                3903
_reflns_number_total             4247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1014.cif
_cod_data_source_block           IIIa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        2379.30(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012923
_cod_database_fobs_code          2012923