Crystal structures and the Hirshfeld surface analysis of <i>(E)</i>-4-nitro-<i>N</i>'-(<i>o</i>-chloro, <i>o</i>- and <i>p</i>-methylbenzylidene)benzenesulfonohydrazides
Salian, Akshatha R.; Foro, Sabine; Gowda, B. Thimme; Acta Crystallographica Section E 74 (2018) 1710–1716; doi:10.1107/S2056989018015207

data_2242709
_publ_section_title
;
 Crystal structures and the Hirshfeld surface analysis of
 <i>(E)</i>-4-nitro-<i>N</i>'-(<i>o</i>-chloro, <i>o</i>- and
 <i>p</i>-methylbenzylidene)benzenesulfonohydrazides
;
_journal_coeditor_code           SU5460
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1710
_journal_page_last               1716
_journal_paper_doi               10.1107/S2056989018015207
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C14 H13 N3 O4 S, H2 O'
_chemical_formula_moiety         'C14 H13 N3 O4 S, H2 O'
_chemical_formula_sum            'C14 H15 N3 O5 S'
_chemical_formula_weight         337.35
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(4-Methylbenzylidene)-4-nitrobenzenesulfonohydrazide
monohydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 92.146(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.589(2)
_cell_length_b                   5.4424(4)
_cell_length_c                   12.7180(9)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      3.09
_cell_volume                     1562.4(2)
_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 single crystal X-ray diffractometer
with Sapphire CCD detector
;
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9384
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.206
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2870
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.3615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2178
_reflns_number_total             2870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5460sup1.cif
_cod_data_source_block           III
_cod_database_code               2242709
_cod_database_fobs_code          2242709
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              2344
_shelx_res_checksum              98736
_shelxl_version_number           2014/6