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_7063891
_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 H19 N O2 P, 2(Cl), 3.5(H2 O), H3 O'
_chemical_formula_sum            'C22 H29 Cl2 N O6.5 P'
_chemical_formula_weight         513.33
_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             2022-12-25T22:08:56-00:00
_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                105.899(2)
_cell_angle_beta                 111.054(2)
_cell_angle_gamma                93.727(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6536(6)
_cell_length_b                   11.2118(7)
_cell_length_c                   12.9305(8)
_cell_measurement_reflns_used    4815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.29
_cell_volume                     1235.14(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 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8089
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.163
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.4272
_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            yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0
_reflns_number_gt                3839
_reflns_number_total             4911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01822f2.cif
_cod_data_source_block           H3O_HL1_Cl2_3_5H2O
_cod_depositor_comments
'Adding full bibliography for 7063890--7063892.cif.'
_cod_original_cell_volume        1235.13(13)
_cod_original_formula_sum        'C22 H29 Cl2 N O6.50 P'
_cod_database_code               7063891
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              74696