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_7063016
_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         'C34 H26 N10 O2 Zn2'
_chemical_formula_sum            'C34 H26 N10 O2 Zn2'
_chemical_formula_weight         737.39
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                110.720(4)
_cell_angle_beta                 98.140(3)
_cell_angle_gamma                91.539(4)
_cell_formula_units_Z            4
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_cell_length_c                   17.5651(7)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26610
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.366
_diffrn_reflns_theta_min         2.117
_diffrn_source                   'fine focus'
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.686
_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            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.243
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_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.5056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11157
_reflns_number_total             14148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05089k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063016--7063017.cif.'
_cod_original_cell_volume        3071.9(2)
_cod_database_code               7063016
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12382