3-Chloro-4-(4-chlorophenoxy)-<i>N</i>-[(<i>Z</i>)-(5-nitrothiophen-2-yl)methylidene]aniline
Özdemir Tarı, Gonca; Işık, Şamil; Acta Crystallographica Section E 68 (2012) o415–; doi:10.1107/S1600536812001316

data_2233391
_publ_section_title
;
 3-Chloro-4-(4-chlorophenoxy)-<i>N</i>-[(<i>Z</i>)-(5-nitrothiophen-2-yl)methylidene]aniline
;
_journal_coeditor_code           BT5785
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o415
_journal_paper_doi               10.1107/S1600536812001316
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H10 Cl2 N2 O3 S'
_chemical_formula_moiety         'C17 H10 Cl2 N2 O3 S'
_chemical_formula_sum            'C17 H10 Cl2 N2 O3 S'
_chemical_formula_weight         393.23
_chemical_name_systematic
;
3-Chloro-4-(4-chlorophenoxy)-<i>N</i>-[(<i>Z</i>)-(5-nitrothiophen-2-
yl)methylidene]aniline
;
_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                 105.284(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3698(9)
_cell_length_b                   6.7787(2)
_cell_length_c                   15.9609(9)
_cell_measurement_reflns_used    14032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.32
_cell_volume                     1708.47(15)
_computing_cell_refinement       'X-AREA (Stoe, 2002)'
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-RED32 (Stoe, 2002)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\f scan rotation method'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10905
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe, 2002)'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.259
_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     226
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                2317
_reflns_number_total             3343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5785.cif
_cod_data_source_block           I
_cod_original_cell_volume        1708.47(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233391
_cod_database_fobs_code          2233391