Non-covalent interactions in silver(i)-lutidine and silver(i)-halopyridine complexes: insights from crystallographic and computational studies
La Gorcé, Enzo; Theunissen, Tristan K.; Bourne, Susan A.; CrystEngComm 27 (2025) 7333–7347; doi:10.1039/D5CE00879D

data_7250968
_publ_section_title
;
 Non-covalent interactions in silver(i)-lutidine and
 silver(i)-halopyridine complexes: insights from crystallographic and
 computational studies
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7333
_journal_page_last               7347
_journal_paper_doi               10.1039/D5CE00879D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C84 H108 Ag4 N16 O12'
_chemical_formula_weight         1965.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.131(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.4006(7)
_cell_length_b                   28.694(2)
_cell_length_c                   9.6056(8)
_cell_measurement_reflns_used    10819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.319
_cell_measurement_theta_min      2.129
_cell_volume                     2173.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex DUO II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            99544
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_correction_T_min  0.6616
_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    1.501
_exptl_crystal_description       slate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+1.8461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4409
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00879d2.cif
_cod_data_source_block           Ag-35Lut
_cod_depositor_comments
'Adding full bibliography for 7250962--7250968.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250968
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              19267