A facile route to 'naked' Ag<sup>+</sup> ions enabling the coordination of the weak Lewis base Ni(CO)<sub>4</sub>.
Berg, Willi R.; Moshtaha, Amina L.; Sievers, Robin; Reimann, Marc; Streit, Tim-Niclas; Rupf, Susanne M.; Kaupp, Martin; Malischewski, Moritz; Chemical science 17 (2026) 406–411; doi:10.1039/d5sc05589j

data_1576233
_publ_section_title
;
 A facile route to 'naked' Ag<sup>+</sup> ions enabling the coordination
 of the weak Lewis base Ni(CO)<sub>4</sub>.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              406
_journal_page_last               411
_journal_paper_doi               10.1039/d5sc05589j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C18 H12 Ag F6, B2 C37 F30 N'
_chemical_formula_sum            'C55 H12 Ag B2 F36 N'
_chemical_formula_weight         1500.15
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-10 deposited with the CCDC.	2025-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.9500(10)
_cell_angle_beta                 96.586(2)
_cell_angle_gamma                109.0740(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4773(4)
_cell_length_b                   15.0019(7)
_cell_length_c                   17.3790(7)
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.40
_cell_volume                     2525.49(18)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48637
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         1.950
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0817 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8905.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.373
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00064(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         9238
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0277P)^2^+2.8833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8149
_reflns_number_total             9238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05589j2.cif
_cod_data_source_block           p-1_final
_cod_depositor_comments
'Adding full bibliography for 1576233--1576234.cif.'
_cod_original_cell_volume        2525.48(18)
_cod_database_code               1576233
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, C01}
{C02, N2}
3. Restrained distances
 F00V-C01Z \\sim F00V-C0
 with sigma of 0.02
 C01E-C01Z \\sim C01E-C0
 with sigma of 0.02
 C01W-C02C \\sim C01W-C1
 with sigma of 0.02
 C01Z-C02C \\sim C0-C1
 with sigma of 0.02
 C01Z-F3 \\sim C0-F3
 with sigma of 0.02
 C02C-F4 \\sim C1-F4
 with sigma of 0.02
 C02C-F9 \\sim C1-F9
 with sigma of 0.02
 F00V-C02C \\sim F00V-C1
 with sigma of 0.04
 C01E-C02C \\sim C01E-C1
 with sigma of 0.04
 C01W-C01Z \\sim C01W-C0
 with sigma of 0.04
 C01Z-F4 \\sim C0-F4
 with sigma of 0.04
 C01Z-F9 \\sim C0-F9
 with sigma of 0.04
 C02C-F3 \\sim C1-F3
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C02) = Uanis(N2)
Uanis(N1) = Uanis(C01)
Uanis(C4) = Uanis(C5) = Uanis(C9) = Uanis(C2A)
Uanis(C01Z) = Uanis(C02C) = Uanis(C0) = Uanis(C1)
5. Others
 Fixed Sof: F00V(0.5) C02(0.5) N1(0.5) C01Z(0.5) C02C(0.5) H02D(0.5) F1(0.5)
 H02G(0.5) F4(0.5) C5(0.5) H5(0.5) C7(0.5) H7(0.5) C9(0.5) H9(0.5) F6(0.5)
 F5(0.5) C6(0.5) H6(0.5) C3(0.5) C8(0.5) F7(0.5) F8(0.5) C4(0.5) H4(0.5)
 C7A(0.5) C6A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5) C8A(0.5) H8A(0.5)
 C01(0.5) N2(0.5) F2(0.5) F9(0.5) F3(0.5) C0(0.5) C1(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C024(H024), C025(H025), C026(H026), C027(H027), C029(H029), C02B(H02B),
 C02D(H02D), C02E(H02E), C02G(H02G), C5(H5), C7(H7), C9(H9), C6(H6), C4(H4),
 C2A(H2A), C3A(H3A), C8A(H8A)
;
_shelx_res_checksum              6407
_olex2_submission_special_instructions 'No special instructions were received'