A homoleptic Ag<sup>III</sup> complex stabilized by succinimidate ligands.
Larsen, Emil Mickey Hilligsøe; Brock-Nannestad, Theis; Skibsted, Jørgen; Reinholdt, Anders; Bendix, Jesper; Chemical science 15 (2024) 18067–18075; doi:10.1039/d4sc04843a

data_1572716
_publ_section_title
;
 A homoleptic Ag<sup>III</sup> complex stabilized by succinimidate
 ligands.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              18067
_journal_page_last               18075
_journal_paper_doi               10.1039/d4sc04843a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C16 H20.94 N4 Na2 O10.47 Pd, 1.53(H2 O)'
_chemical_formula_sum            'C16 H24 N4 Na2 O12 Pd'
_chemical_formula_weight         616.77
_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_creation_date             2018-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                64.956(2)
_cell_angle_beta                 67.171(2)
_cell_angle_gamma                87.677(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2595(5)
_cell_length_b                   9.1546(6)
_cell_length_c                   9.1795(6)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      32.044
_cell_measurement_theta_min      2.483
_cell_volume                     573.17(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23185
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.483
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0797 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.9282. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0216P)^2^+0.2957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3049
_reflns_number_total             3084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04843a2.cif
_cod_data_source_block           mo_d8v1314_0m-centric
_cod_depositor_comments
'Adding full bibliography for 1572714--1572719.cif.'
_cod_original_cell_volume        573.18(6)
_cod_database_code               1572716
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H) groups, All O(H,H,H,H,H,H) groups
2. Others
 Sof(O6A)=Sof(H6Ab)=Sof(H6Aa)=1-FVAR(1)
 Sof(O6)=Sof(H6c)=Sof(H6d)=FVAR(1)
 Sof(O5A)=Sof(H5Ab)=Sof(H5Aa)=1-FVAR(2)
 Sof(O5)=Sof(H5a)=Sof(H5b)=FVAR(2)
3.a Rotating group:
 O6A(H6Ab,H6Aa), O5A(H5Ab,H5Aa)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C7(H7a,H7b), C2(H2a,H2b), C6(H6a,H6b)
;
_shelx_res_checksum              56132
_shelx_hkl_checksum              3441
_olex2_submission_special_instructions 'No special instructions were received'