Tridentate chelating ligand based fluorescent Zn(ii) coordination compounds for highly selective detection of picric acid
Saren, Dama; Zangrando, Ennio; Puschmann, Horst; Manna, Subal Chandra; New Journal of Chemistry 48 (2024) 4821–4830; doi:10.1039/D3NJ05089K

data_7063017
_publ_section_title
;
 Tridentate chelating ligand based fluorescent Zn(ii) coordination
 compounds for highly selective detection of picric acid
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4821
_journal_page_last               4830
_journal_paper_doi               10.1039/D3NJ05089K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C38 H26 N10 O2 Zn2, C H4 O'
_chemical_formula_sum            'C39 H30 N10 O3 Zn2'
_chemical_formula_weight         817.47
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.216(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4732(2)
_cell_length_b                   23.9503(7)
_cell_length_c                   10.1559(3)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.609
_cell_measurement_theta_min      2.653
_cell_volume                     1745.44(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28564
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.694
_diffrn_source                   'fine focus'
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.31a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0407P)^2^+0.7939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2890
_reflns_number_total             3428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05089k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063016--7063017.cif.'
_cod_original_cell_volume        1745.45(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063017
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91998