A nano-molar level fluorogenic and oxidation state-selective chromogenic dual reversible chemosensor for multiple targets, Cu2+/S2− and Fe3+/F− ions
Hossain, Sayed Muktar; Dam, Gourab Kumar; Mishra, Sagarika; Singh, Akhilesh Kumar; New Journal of Chemistry 44 (2020) 15186–15194; doi:10.1039/D0NJ02777D

data_7059869
_publ_section_title
;
 A nano-molar level fluorogenic and oxidation state-selective chromogenic
 dual reversible chemosensor for multiple targets, Cu2+/S2&#x2212; and
 Fe3+/F&#x2212; ions
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15186
_journal_page_last               15194
_journal_paper_doi               10.1039/D0NJ02777D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C54 H42 Cu N10, 2(Cl O4)'
_chemical_formula_sum            'C54 H42 Cl2 Cu N10 O8'
_chemical_formula_weight         1093.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc259nkq
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                88.855(5)
_cell_angle_beta                 81.308(5)
_cell_angle_gamma                67.828(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7417(12)
_cell_length_b                   14.0648(17)
_cell_length_c                   20.075(2)
_cell_measurement_reflns_used    13747
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.423
_cell_volume                     2774.1(5)
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-2019
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100256
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.423
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.140
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_exptl_transmission_factor_min   0.996
_refine_diff_density_max         0.455
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0741P)^2^+1.0868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9630
_reflns_number_total             13747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02777d2.cif
_cod_data_source_block           CuL2
_cod_depositor_comments          'Adding full bibliography for 7059869.cif.'
_cod_original_cell_volume        2774.2(6)
_cod_database_code               7059869
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.927
_exptl_absorpt_special_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_shelx_res_checksum              34736
_shelx_fab_checksum              19290