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_2242741
_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 Cl2 N2 O2 S'
_chemical_formula_moiety         'C13 H10 Cl2 N2 O2 S'
_chemical_formula_sum            'C13 H10 Cl2 N2 O2 S'
_chemical_formula_weight         329.19
_chemical_name_systematic
;
(<i>E</i>)-4-Chloro-<i>N</i>'-(4-chlorobenzylidene)benzenesulfonohydrazide
;
_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-2014/6
_cell_angle_alpha                98.822(9)
_cell_angle_beta                 96.046(9)
_cell_angle_gamma                92.416(9)
_cell_formula_units_Z            2
_cell_length_a                   5.9306(6)
_cell_length_b                   9.4770(10)
_cell_length_c                   13.040(2)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.90
_cell_volume                     718.94(15)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0164
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4153
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.182
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       rod
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.348
_refine_ls_extinction_coef       0.025(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   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0523P)^2^+0.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2321
_reflns_number_total             2626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5458sup1.cif
_cod_data_source_block           I
_cod_database_code               2242741
_cod_database_fobs_code          2242741
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.814
_shelx_hkl_checksum              73124
_shelx_res_checksum              70228
_shelxl_version_number           2014/6