Development of paper-based chemosensor for the detection of mercury ions using mono- and tetra-sulfur bearing phenanthridines
Ponram, Marimuthu; Balijapalli, Umamahesh; Sambath, Baskaran; Iyer, Sathiyanarayanan Kulathu; B, Venkatachalapathy; Cingaram, Ravichandran; Natesan Sundaramurthy, Karthikeyan; New Journal of Chemistry 42 (2018) 8530–; doi:10.1039/C8NJ00760H

data_1549220
_publ_section_title
;
 Development of paper-based chemosensor for the detection of mercury ions
 using mono- and tetra-sulfur bearing phenanthridines
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8530
_journal_paper_doi               10.1039/C8NJ00760H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C25 H18 N S'
_chemical_formula_weight         364.46
_space_group_crystal_system      monoclinic
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_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-14 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.154(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_theta_min      3.6240
_cell_volume                     1831.68(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.949
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_diffrn_reflns_number            5860
_diffrn_reflns_point_group_measured_fraction_full 0.949
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_diffrn_reflns_theta_max         72.166
_diffrn_reflns_theta_min         4.579
_exptl_absorpt_coefficient_mu    1.617
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_refine_diff_density_max         0.813
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2443
_reflns_number_total             3613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00760h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1549220.cif.'
_cod_database_code               1549220
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27679