A new disulfide Schiff base as a versatile “OFF–ON–OFF” fluorescent–colorimetric chemosensor for sequential detection of CN− and Fe3+ ions: combined experimental and theoretical studies
Nouri Moghadam, Fariba; Amirnasr, Mehdi; Eskandari, Kiamars; Meghdadi, Soraia; New Journal of Chemistry 43 (2019) 13536–; doi:10.1039/C9NJ03049B

data_7058718
_publ_section_title
;
 A new disulfide Schiff base as a versatile &#x201C;OFF--ON--OFF&#x201D;
 fluorescent--colorimetric chemosensor for sequential detection of
 CN&#x2212; and Fe3+ ions: combined experimental and theoretical studies
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13536
_journal_paper_doi               10.1039/C9NJ03049B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         C34H24N2S2
_chemical_formula_sum            'C34 H24 N2 S2'
_chemical_formula_weight         524.67
_chemical_name_systematic        'Naphtaldehyde disulfide Schiff base'
_chemical_properties_physical    Efflorescent
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-11 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                85.66(3)
_cell_angle_beta                 78.01(3)
_cell_angle_gamma                79.57(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8343(16)
_cell_length_b                   12.119(2)
_cell_length_c                   14.315(3)
_cell_measurement_reflns_used    15587
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.7
_cell_volume                     1306.5(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl Acetate'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.193
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2714
_reflns_number_total             4500
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9nj03049b2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058718.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7058718