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_7250962
_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_moiety         '0.2(C14 H18 Ag N2), 0.2(N O3), 0.2(H2 O)'
_chemical_formula_sum            'C2.8 H4 Ag0.2 N0.6 O0.8'
_chemical_formula_weight         80.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.481(15)
_cell_angle_gamma                90
_cell_formula_units_Z            10
_cell_length_a                   7.286(4)
_cell_length_b                   15.961(10)
_cell_length_c                   6.859(4)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.235
_cell_measurement_theta_min      2.575
_cell_volume                     778.8(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2071
_diffrn_reflns_point_group_measured_fraction_full 0.502
_diffrn_reflns_point_group_measured_fraction_max 0.495
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.663
_diffrn_reflns_theta_min         2.552
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.9166.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       needles
_exptl_crystal_F_000             408
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.779
_exptl_transmission_factor_min   0.654
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0367P)^2^+0.9895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1668
_reflns_number_total             2071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00879d2.cif
_cod_data_source_block           Ag-34Lut
_cod_depositor_comments
'Adding full bibliography for 7250962--7250968.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C2.80 H4 Ag0.20 N0.60 O0.80'
_cod_database_code               7250962
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.57(5)
 0.43(4) 0.00(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Free rotating group:
 O009(H00Q,H00R)
3.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C007(H007), C00C(H00C), C00G(H00H), C00H(H00I), C00L(H00M)
3.c Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00D), C005(H00E,H00F,H00G), C00O(H00J,H00K,H00L), C00P(H00N,
 H00O,H00P)
;
_shelx_res_checksum              31013
_olex2_submission_special_instructions 'No special instructions were received'