Glyphosate sensing in aqueous solutions by fluorescent zinc(II) complexes of [9]aneN3-based receptors
Garau, Alessandra; Picci, Giacomo; Bencini, Andrea; Caltagirone, Claudia; Conti, Luca; Paoli, Paola; Lippolis, Vito; Romano, Giammarco Maria; Rossi, Patrizia; Scorciapino, Mariano A.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00738J

data_7710198
_publ_section_title
;
 Glyphosate sensing in aqueous solutions by fluorescent zinc(II) complexes
 of [9]aneN3-based receptors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00738J
_journal_year                    2022
_chemical_formula_sum            'C18 H26.5 Cl2 N5 O8.5 Zn'
_chemical_formula_weight         585.21
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.3975(18)
_cell_length_b                   17.3975(18)
_cell_length_c                   31.318(4)
_cell_measurement_reflns_used    8666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.28
_cell_measurement_theta_min      2.91
_cell_volume                     9479.1(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        62.370
_diffrn_reflns_theta_max         62.370
_diffrn_reflns_theta_min         2.905
_exptl_absorpt_coefficient_mu    4.026
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, Sheldrick, 2015'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1539P)^2^+86.9911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2597
_reflns_number_total             3755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00738j2.cif
_cod_data_source_block           ZnL1
_cod_original_cell_volume        9479(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C18 H26.50 Cl2 N5 O8.50 Zn'
_cod_database_code               7710198
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24027