Crystal structure of <i>N</i>'-[(<i>E</i>)-3,5-dichloro-2-hydroxybenzylidene]-4-nitrobenzohydrazide dimethylformamide monosolvate
Joseph, Bibitha; Sajitha, N. R.; Sithambaresan, M.; Seena, E. B.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 71 (2015) o826–o827; doi:10.1107/S2056989015018290

data_2241189
_publ_section_title
;
 Crystal structure of
 <i>N</i>'-[(<i>E</i>)-3,5-dichloro-2-hydroxybenzylidene]-4-nitrobenzohydrazide
 dimethylformamide monosolvate
;
_journal_coeditor_code           YK2106
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o826
_journal_page_last               o827
_journal_paper_doi               10.1107/S2056989015018290
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H9 Cl2 N3 O4, C3 H7 N O'
_chemical_formula_moiety         'C14 H9 Cl2 N3 O4, C3 H7 N O'
_chemical_formula_sum            'C17 H16 Cl2 N4 O5'
_chemical_formula_weight         427.24
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-3,5-Dichloro-2-hydroxybenzylidene]-4-nitrobenzohydrazide
dimethylformamide monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                114.408(6)
_cell_angle_beta                 102.895(7)
_cell_angle_gamma                98.939(5)
_cell_formula_units_Z            2
_cell_length_a                   7.8853(6)
_cell_length_b                   11.9445(10)
_cell_length_c                   11.9521(15)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0665
_cell_measurement_theta_min      2.7595
_cell_volume                     959.60(18)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         2.759
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+0.0446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                3000
_reflns_number_total             4660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2106sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        959.60(17)
_cod_database_code               2241189
_cod_database_fobs_code          2241189
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              1267
_shelx_res_checksum              79885