Crystal structure and Hirshfeld surface analysis of two (<i>E</i>)-<i>N</i>'-(<i>para</i>-substituted benzylidene) 4-chlorobenzenesulfonohydrazides
Salian, Akshatha R.; Foro, Sabine; Gowda, B. Thimme; Acta Crystallographica Section E 74 (2018) 1808–1814; doi:10.1107/S205698901801592X

data_2242742
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of two
 (<i>E</i>)-<i>N</i>'-(<i>para</i>-substituted benzylidene)
 4-chlorobenzenesulfonohydrazides
;
_journal_coeditor_code           SU5458
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1808
_journal_page_last               1814
_journal_paper_doi               10.1107/S205698901801592X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C13 H10 Cl N3 O4 S'
_chemical_formula_moiety         'C13 H10 Cl N3 O4 S'
_chemical_formula_sum            'C13 H10 Cl N3 O4 S'
_chemical_formula_weight         339.75
_chemical_name_systematic
;
(<i>E</i>)-4-chloro-<i>N</i>'-(4-Nitrobenzylidene)benzenesulfonohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 103.929(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9030(10)
_cell_length_b                   10.2517(7)
_cell_length_c                   15.0640(10)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.77
_cell_volume                     2983.3(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19194
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.776
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       rod
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.377
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0435P)^2^+1.8451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                4247
_reflns_number_total             5455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5458sup1.cif
_cod_data_source_block           II
_cod_database_code               2242742
_cod_database_fobs_code          2242742
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              14486
_shelx_res_checksum              16671
_shelxl_version_number           2014/6