High-fidelity detection of picric acid following proton prompted fluorescence quenching by a novel acridine yellow G-based binuclear ZnII-metallacycle
Chand, Prem; Kumar, Ashish; New Journal of Chemistry 48 (2024) 11530–11541; doi:10.1039/D3NJ05688K

data_7063229
_publ_section_title
;
 High-fidelity detection of picric acid following proton prompted
 fluorescence quenching by a novel acridine yellow G-based binuclear
 ZnII-metallacycle
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11530
_journal_page_last               11541
_journal_paper_doi               10.1039/D3NJ05688K
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C74 H78 N10 O4 Zn2, 2(C H2Cl2)'
_chemical_formula_sum            'C38 H41 Cl2 N5 O2 Zn'
_chemical_formula_weight         736.03
_chemical_melting_point          312
_chemical_name_common            'Complex 1'
_chemical_name_systematic        '[Zn(L)]2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-08 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.653(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8134(11)
_cell_length_b                   8.4530(5)
_cell_length_c                   19.2889(10)
_cell_measurement_reflns_used    35290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.4
_cell_volume                     4052.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35290
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.064
_diffrn_reflns_theta_min         2.357
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'XtaLAB Synergy, Dualflex, HyPix3000'
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       Block
_exptl_crystal_F_000             1536
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'DCM, Methanol'
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_exptl_transmission_factor_max   .857
_exptl_transmission_factor_min   .757
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0959P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3638
_reflns_number_total             8301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05688k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7063229.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063229
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52260
_shelx_hkl_checksum              29553