Arsenic sensor development based on modified with (E)-N'-(2-Nitrobenzylidine)-benzenesulfonohydrazide: A real sample analysis
Rahman, Mohammed M.; Hussain, Mohammad Musarraf; Arshad, Muhammad Nadeem; Awual, Md. Rabiul; Asiri, Abdullah M.; New Journal of Chemistry 43 (2019) 9066–9075; doi:10.1039/c9nj01567a

data_7058391
_publ_section_title
;
 Arsenic sensor development based on modified with
 (E)-N'-(2-Nitrobenzylidine)-benzenesulfonohydrazide:
 A real sample analysis
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9066
_journal_page_last               9075
_journal_paper_doi               10.1039/c9nj01567a
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C13 H11 N3 O4 S'
_chemical_formula_sum            'C13 H11 N3 O4 S'
_chemical_formula_weight         305.31
_chemical_name_common
N'-[(E)-(2-nitrophenyl)methylidene]benzenesulfonohydrazide
_chemical_name_systematic
N'-[(E)-(2-nitrophenyl)methylidene]benzenesulfonohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-25 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.807(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5720(3)
_cell_length_b                   23.2361(9)
_cell_length_c                   10.6070(4)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2394
_cell_measurement_theta_min      3.2637
_cell_volume                     1357.11(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.302
_diffrn_reflns_theta_min         3.270
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 96)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0448P)^2^+0.4319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2411
_reflns_number_total             3211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01567a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_database_code               7058391
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7278