Phosphoryl-containing derivatives of 8-hydroxyquinoline for the selective detection of uranyl cations
Slobodskaia, Serafima S.; Tsebrikova, Galina S.; Ivanova, Irina S.; Solov'ev, Vitaly P.; Ilyukhin, Andrey B.; He, Tao; Pyatova, Elena N.; Galkina, Elena N.; Baulin, Vladimir E.; Tsivadze, Aslan Yu.; New Journal of Chemistry 49 (2025) 13527–13538; doi:10.1039/D5NJ01822F

data_7063890
_publ_section_title
;
 Phosphoryl-containing derivatives of 8-hydroxyquinoline for the selective
 detection of uranyl cations
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13527
_journal_page_last               13538
_journal_paper_doi               10.1039/D5NJ01822F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C22 H18 N O2 P, H2 O'
_chemical_formula_sum            'C22 H20 N O3 P'
_chemical_formula_weight         377.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-10-27T22:53:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-11-24 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.586(3)
_cell_angle_beta                 99.183(3)
_cell_angle_gamma                101.063(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1868(6)
_cell_length_b                   11.0860(10)
_cell_length_c                   12.1627(11)
_cell_measurement_reflns_used    2750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.93
_cell_volume                     935.97(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13253
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.433
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0
_reflns_number_gt                2842
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01822f2.cif
_cod_data_source_block           L1_H2O
_cod_depositor_comments
'Adding full bibliography for 7063890--7063892.cif.'
_cod_database_code               7063890
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              13353