(<i>N</i>',<i>N</i>''<i>Z</i>,<i>N</i>',<i>N</i>''<i>E</i>)-<i>N</i>',<i>N</i>''-[1-(4-Chlorophenyl)ethane-1,2-diylidene]bis(3-methyl-1-benzofuran-2-carbohydrazide)
Fun, Hoong-Kun; Chia, Tze Shyang; Alafeefy, Ahmed M.; Abdel-Aziz, Hatem A.; Acta Crystallographica Section E 68 (2012) o2405–o2406; doi:10.1107/S1600536812030504

data_2235877
_publ_section_title
;
 (<i>N</i>',<i>N</i>''<i>Z</i>,<i>N</i>',<i>N</i>''<i>E</i>)-<i>N</i>',<i>N</i>''-[1-(4-Chlorophenyl)ethane-1,2-diylidene]bis(3-methyl-1-benzofuran-2-carbohydrazide)
;
_journal_coeditor_code           IS5163
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2405
_journal_page_last               o2406
_journal_paper_doi               10.1107/S1600536812030504
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H21 Cl N4 O4'
_chemical_formula_moiety         'C28 H21 Cl N4 O4'
_chemical_formula_sum            'C28 H21 Cl N4 O4'
_chemical_formula_weight         512.94
_chemical_name_systematic
;
(<i>N</i>',<i>N</i>''<i>Z</i>,<i>N</i>',<i>N</i>''<i>E</i>)-
<i>N</i>',<i>N</i>''-[1-(4-Chlorophenyl)ethane-1,2-diylidene]bis(3-
methyl-1-benzofuran-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5539(9)
_cell_length_b                   23.332(3)
_cell_length_c                   13.6027(16)
_cell_measurement_reflns_used    4684
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.30
_cell_volume                     2390.8(5)
_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      100.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19379
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0696P)^2^+0.8585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                4662
_reflns_number_total             6850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5163.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235877
_cod_database_fobs_code          2235877