A spectroscopic, structural, and computational study of Ag-oxo interactions in Ag<sup>+</sup>/UO<sub>2</sub><sup>2+</sup> complexes.
Brager, Dominique M.; Marwitz, Alexander C.; Cahill, Christopher L.; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt01161a

data_7710581
_publ_section_title
;
 A spectroscopic, structural, and computational study of Ag-oxo
 interactions in Ag<sup>+</sup>/UO<sub>2</sub><sup>2+</sup> complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01161a
_journal_year                    2022
_chemical_formula_moiety
'C102 H68 Ag4 F6 N12 O16 U2, 2(C21 H12 F3 O8 U), H2 O'
_chemical_formula_sum            'C144 H94 Ag4 F12 N12 O33 U4'
_chemical_formula_weight         4131.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                64.177(2)
_cell_angle_beta                 75.436(2)
_cell_angle_gamma                79.015(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3400(6)
_cell_length_b                   19.0906(11)
_cell_length_c                   20.2806(12)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      54.216
_cell_measurement_theta_min      4.761
_cell_volume                     3472.7(4)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82793
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         2.044
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    5.295
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       plate
_exptl_crystal_F_000             1970
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         15291
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+2.3514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13191
_reflns_number_total             15291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01161a2.cif
_cod_data_source_block           Cmpd5_DMB2_38_C
_cod_database_code               7710581
_shelx_res_checksum              44639