Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-4-chloro-<i>N</i>'-(4-oxothiazolidin-2-ylidene)benzenesulfonohydrazide monohydrate
Pai, Nikhila; Foro, Sabine; Thimme Gowda, B.; Acta Crystallographica Section E 74 (2018) 1569–1573; doi:10.1107/S2056989018013658

data_2242673
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>Z</i>)-4-chloro-<i>N</i>'-(4-oxothiazolidin-2-ylidene)benzenesulfonohydrazide
 monohydrate
;
_journal_coeditor_code           RZ5243
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1569
_journal_page_last               1573
_journal_paper_doi               10.1107/S2056989018013658
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H8 Cl N3 O3 S2, H2 O'
_chemical_formula_moiety         'C9 H8 Cl N3 O3 S2, H2 O'
_chemical_formula_sum            'C9 H10 Cl N3 O4 S2'
_chemical_formula_weight         323.77
_chemical_name_systematic
'(<i>Z</i>)-4-Chloro-<i>N</i>'-(4-oxothiazolidin-2-ylidene)benzenesulfonohydrazide monohydrate'
_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                96.950(10)
_cell_angle_beta                 99.490(10)
_cell_angle_gamma                106.080(10)
_cell_formula_units_Z            4
_cell_length_a                   7.6276(6)
_cell_length_b                   11.0900(10)
_cell_length_c                   17.116(2)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.84
_cell_volume                     1350.8(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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Single Crystal X-ray diffractometer
with a 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  0.0258
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8631
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0767P)^2^+1.1929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                3375
_reflns_number_total             4935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5243sup1.cif
_cod_data_source_block           I
_cod_database_code               2242673
_cod_database_fobs_code          2242673
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              22280
_shelx_res_checksum              68782
_shelxl_version_number           2014/6