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_7250963
_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         'C10 H8 Ag Br2 N2, N O3'
_chemical_formula_sum            'C10 H8 Ag Br2 N3 O3'
_chemical_formula_weight         485.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-30
_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                 99.938(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.562(2)
_cell_length_b                   14.966(2)
_cell_length_c                   7.0426(11)
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.964
_cell_measurement_theta_min      2.722
_cell_volume                     1408.0(4)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24766
_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         28.402
_diffrn_reflns_theta_min         2.043
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.112
_exptl_absorpt_correction_T_max  0.7334
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.7614.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_description       Plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0203P)^2^+4.5690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1416
_reflns_number_total             1771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00879d2.cif
_cod_data_source_block           Ag-3Brpy21
_cod_depositor_comments
'Adding full bibliography for 7250962--7250968.cif.'
_cod_database_code               7250963
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C00A(H00A)
;
_shelx_res_checksum              87162
_olex2_submission_special_instructions 'No special instructions were received'