(1<i>Z</i>,2<i>E</i>)-<i>N</i>'-{1-[2-(4-Bromophenyl)hydrazin-1-ylidene]-1-chloropropan-2-ylidene}thiophene-2-carbohydrazide
Fun, Hoong-Kun; Chantrapromma, Suchada; Abdel-Aziz, Hatem A.; Acta Crystallographica Section E 68 (2012) o1510–o1511; doi:10.1107/S1600536812017114

data_2234511
_publ_section_title
;
 (1<i>Z</i>,2<i>E</i>)-<i>N</i>'-{1-[2-(4-Bromophenyl)hydrazin-1-ylidene]-1-chloropropan-2-ylidene}thiophene-2-carbohydrazide
;
_journal_coeditor_code           BQ2351
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1510
_journal_page_last               o1511
_journal_paper_doi               10.1107/S1600536812017114
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H12 Br Cl N4 O S'
_chemical_formula_moiety         'C14 H12 Br Cl N4 O S'
_chemical_formula_sum            'C14 H12 Br Cl N4 O S'
_chemical_formula_weight         399.79
_chemical_name_systematic
(1<i>Z</i>,2<i>E</i>)-<i>N</i>'-{1-[2-(4-Bromophenyl)hydrazin-1-ylidene]-1-chloropropan-2-ylidene}thiophene-2-carbohydrazide
_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                 103.075(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5502(14)
_cell_length_b                   3.8932(4)
_cell_length_c                   29.816(3)
_cell_measurement_reflns_used    4458
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.40
_cell_volume                     1532.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14314
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  0.8476
_exptl_absorpt_correction_T_min  0.3992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.3052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                3378
_reflns_number_total             4458
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            bq2351.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234511
_cod_database_fobs_code          2234511