A systematic study of naphthyridine-derived ligands for well-defined silver(I) dimers.
Bavaresco, Sofia Teixeira; Marquard, Nina P.; Miura-Stempel, Emily; Mohsen, Mariana G.; Campbell, Michael G.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13651–13657; doi:10.1039/d5dt01626f

data_7719566
_publ_section_title
;
 A systematic study of naphthyridine-derived ligands for well-defined
 silver(I) dimers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13651
_journal_page_last               13657
_journal_paper_doi               10.1039/d5dt01626f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H52 Ag2 N6'
_chemical_formula_sum            'C42 H52 Ag2 N6'
_chemical_formula_weight         856.63
_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
_audit_creation_date             2025-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                73.895(3)
_cell_angle_beta                 84.138(3)
_cell_angle_gamma                83.744(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1814(3)
_cell_length_b                   9.2496(3)
_cell_length_c                   11.6570(4)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.9010
_cell_measurement_theta_min      3.9583
_cell_volume                     942.76(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -68.00 -39.00   0.50    1.66    --  -49.35 -48.00-110.00   58
  2  \w   -119.00 -76.00   0.50    1.66    --  -49.35 -48.00-110.00   86
  3  \w    -71.00  31.00   0.50    1.66    --  -49.35  48.00  36.00  204
  4  \w    -94.00 -17.00   0.50    1.66    --  -84.79  48.00  36.00  154
  5  \w   -126.00 -63.00   0.50    1.66    --  -84.79 -48.00-110.00  126
  6  \w   -158.00-129.00   0.50    1.66    --  -84.79 -48.00-110.00   58
  7  \w     72.00 103.00   0.50    1.66    --  111.35 -48.00-110.00   62
  8  \w    110.00 178.00   0.50    1.66    --  111.35  48.00  36.00  136
  9  \w     -7.00  18.00   0.50    1.66    --   46.10 -48.00-110.00   50
 10  \w     51.00  76.00   0.50    1.66    --   46.10  48.00  36.00   50
 11  \w   -124.00 -74.00   0.50    1.66    --  -49.35-125.00  30.00  100
 12  \w    -47.00 -15.00   0.50    1.66    --  -84.79  77.00  30.00   64
 13  \w    -80.00 -26.00   0.50    1.66    --  -84.79 125.00  90.00  108
 14  \w    -78.00 -14.00   0.50    1.66    --  -84.79 125.00  30.00  128
 15  \w    -86.00 -41.00   0.50    1.66    --  -84.79 125.00-180.00   90
 16  \w   -106.00 -79.00   0.50    1.66    --  -84.79  77.00  30.00   54
 17  \w    -52.00 -17.00   0.50    1.66    --  -84.79 125.00 150.00   70
 18  \w    -39.00 -13.00   0.50    1.66    --  -84.79 125.00 120.00   52
 19  \w    -86.00 -60.00   0.50    1.66    --  -84.79 125.00 150.00   52
 20  \w     73.00 104.00   0.50    1.66    --  111.35 -95.00 -90.00   62
 21  \w     41.00 105.00   0.50    1.66    --  111.35 -95.00-120.00  128
 22  \w    101.00 130.00   0.50    1.66    --  111.35 125.00  90.00   58
 23  \w     42.00  67.00   0.50    1.66    --  111.35 -95.00 -90.00   50
 24  \w    132.00 158.00   0.50    1.66    --  111.35  30.00  90.00   52
 25  \w     51.00  90.00   0.50    1.66    --  111.35 -95.00 150.00   78
 26  \w     93.00 176.00   0.50    1.66    --  111.35  45.00 -60.00  166
 27  \w    103.00 130.00   0.50    1.66    --  111.35  30.00  90.00   54
 28  \w     78.00 105.00   0.50    1.66    --  111.35 -95.00 120.00   54
 29  \w     48.00  73.00   0.50    1.66    --  111.35 -95.00 120.00   50
 30  \w     97.00 158.00   0.50    1.66    --  111.35 125.00-150.00  122
 31  \w     40.00 104.00   0.50    1.66    --  111.35 -95.00  60.00  128
 32  \w     57.00 110.00   0.50    1.66    --  111.35-125.00   0.00  106
 33  \w     93.00 139.00   0.50    1.66    --  111.35  45.00   0.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110881000
_diffrn_orient_matrix_UB_12      -0.1697336000
_diffrn_orient_matrix_UB_13      0.0653944000
_diffrn_orient_matrix_UB_21      -0.1449064000
_diffrn_orient_matrix_UB_22      -0.0164793000
_diffrn_orient_matrix_UB_23      -0.0493436000
_diffrn_orient_matrix_UB_31      0.0867991000
_diffrn_orient_matrix_UB_32      -0.0344542000
_diffrn_orient_matrix_UB_33      -0.1109876000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9019
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.783
_diffrn_reflns_theta_min         3.958
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_refine_diff_density_max         2.358
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0795P)^2^+2.7587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3395
_reflns_number_total             3737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01626f2.cif
_cod_data_source_block           Cmpd_6B
_cod_database_code               7719566
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
_shelx_res_checksum              96245
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.673