<i>N</i>'-[(<i>E</i>)-(4-Bromo-2-thienyl)methylidene]benzohydrazide 0.06-hydrate
Shafiq, Zahid; Yaqub, Muhammad; Tahir, M. Nawaz; Hussain, Abid; Iqbal, M. Saeed; Acta Crystallographica Section E 65 (2009) o2501–; doi:10.1107/S1600536809037350

data_2223399
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-(4-Bromo-2-thienyl)methylidene]benzohydrazide
 0.06-hydrate
;
_journal_coeditor_code           HB5098
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2501
_journal_paper_doi               10.1107/S1600536809037350
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H9 Br N2 O S, 0.06H2 O'
_chemical_formula_moiety         'C12 H9 Br N2 O S, 0.06(H2 O)'
_chemical_formula_sum            'C12 H9.12 Br N2 O1.06 S'
_chemical_formula_weight         310.30
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-(4-Bromo-2-thienyl)methylidene]benzohydrazide
0.06-hydrate
;
_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
_cell_angle_beta                 90.274(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8348(4)
_cell_length_b                   18.3446(10)
_cell_length_c                   15.6788(6)
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.31
_cell_volume                     2541.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.80
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13354
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.415
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0274P)^2^+0.0751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2848
_reflns_number_total             4719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5098.cif
_cod_data_source_block           I
_cod_original_cell_volume        2541.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223399
_cod_database_fobs_code          2223399
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
;