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_7719564
_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         'C44 H56 Ag2 N6'
_chemical_formula_sum            'C44 H56 Ag2 N6'
_chemical_formula_weight         884.68
_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             2025-04-29
_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                98.2300(10)
_cell_angle_beta                 107.3180(10)
_cell_angle_gamma                95.6010(10)
_cell_formula_units_Z            1
_cell_length_a                   8.85770(10)
_cell_length_b                   8.92130(10)
_cell_length_c                   13.1850(2)
_cell_measurement_reflns_used    15546
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      79.7440
_cell_measurement_theta_min      3.5810
_cell_volume                     973.53(2)
_computing_cell_refinement       'CrysAlisPro 1.171.44.92a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.92a 64-bit (release 31-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.92a (Rigaku OD, 2025)'
_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      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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   -116.00 -17.00   0.50    0.05    --  -84.76  77.00 -60.00  198
  2  \w   -105.00  -4.00   0.50    0.05    --  -84.76  46.00 -24.00  202
  3  \w   -116.00 -59.00   0.50    0.05    --  -84.76  77.00  90.00  114
  4  \w   -116.00 -14.00   0.50    0.05    --  -84.76  77.00  90.00  204
  5  \w    -67.00  34.00   0.50    0.05    --  -47.12  46.00 -24.00  202
  6  \w     40.00 109.00   0.50    0.05    --  111.42-125.00 -30.00  138
  7  \w     44.00 112.00   0.50    0.05    --  111.42-125.00  90.00  136
  8  \w     36.00 112.00   0.50    0.05    --  111.42-125.00-120.00  152
  9  \w     61.00 110.00   0.50    0.05    --  111.42-125.00-150.00   98
 10  \w     38.00  68.00   0.50    0.05    --  111.42-125.00-180.00   60
 11  \w     83.00 111.00   0.50    0.05    --  111.42-125.00-180.00   56
 12  \w     73.00 104.00   0.50    0.05    --  111.42 -95.00-120.00   62
 13  \w     71.00 104.00   0.50    0.05    --  111.42 -95.00-150.00   66
 14  \w     69.00 105.00   0.50    0.05    --  111.42 -95.00 -60.00   72
 15  \w     60.00 103.00   0.50    0.05    --  111.42 -95.00 -30.00   86
 16  \w     94.00 120.00   0.50    0.05    --  113.75 -81.00-107.50   52
 17  \w     76.00 102.00   0.50    0.05    --  113.75 -82.00  67.15   52
 18  \w     82.00 111.00   0.50    0.05    --  111.42-125.00 150.00   58
 19  \w     68.00  93.00   0.50    0.05    --  111.42 -95.00  60.00   50
 20  \w    108.00 134.00   0.50    0.05    --  113.75 -79.00 126.28   52
 21  \w     71.00  97.00   0.50    0.05    --  113.75 -67.00 146.33   52
 22  \w     52.00  90.00   0.50    0.05    --  113.75 -79.00 126.28   76
 23  \w     96.00 122.00   0.50    0.05    --  113.75 -57.00 176.96   52
 24  \w    114.00 139.00   0.50    0.05    --  113.75 -63.00  29.10   50
 25  \w    117.00 142.00   0.50    0.05    --  113.75 -71.00 -23.19   50
 26  \w    112.00 138.00   0.50    0.05    --  111.42 -77.00-120.00   52
 27  \w     71.00  97.00   0.50    0.05    --  113.75 -52.00 -46.45   52
 28  \w     40.00  66.00   0.50    0.05    --  113.75 -52.00 -46.45   52
 29  \w     34.00 122.00   0.50    0.05    --  113.75 -48.00 -88.42  176
 30  \w     31.00 132.00   0.50    0.05    --  111.42 -46.00-174.00  202
 31  \w    -34.00  67.00   0.50    0.05    --   46.37 -46.00-174.00  202
 32  \w     76.00 102.00   0.50    0.05    --  113.75 -71.00 -23.19   52
 33  \w     35.00  83.00   0.50    0.05    --  113.75 -51.00  52.74   96
 34  \w     83.00 108.00   0.50    0.05    --  113.75 -45.00  98.05   50
 35  \w     53.00  81.00   0.50    0.05    --  113.75 -57.00 176.96   56
 36  \w     35.00  62.00   0.50    0.05    --  113.75 -45.00  98.05   54
 37  \w     31.00 140.00   0.50    0.05    --  113.75 -24.00  90.00  218
 38  \w    131.00 156.00   0.50    0.05    --  113.75 -26.00 102.67   50
 39  \w     99.00 149.00   0.50    0.05    --  113.75  -6.00  11.59  100
 40  \w    116.00 141.00   0.50    0.05    --  113.75 -32.00 -29.15   50
 41  \w     31.00  92.00   0.50    0.05    --  113.75 -32.00 -29.15  122
 42  \w     33.00  97.00   0.50    0.05    --  113.75 -33.00-172.03  128
 43  \w    106.00 170.00   0.50    0.05    --  113.75  -2.00 -38.09  128
 44  \w     55.00  81.00   0.50    0.05    --  113.75  -2.00 -38.09   52
 45  \w     36.00  65.00   0.50    0.05    --  113.75  -6.00  11.59   58
 46  \w     47.00  99.00   0.50    0.05    --  113.75   8.00  18.94  104
 47  \w     61.00  89.00   0.50    0.05    --  113.75  21.00 -21.07   56
 48  \w     91.00 178.00   0.50    0.05    --  111.42  46.00 -24.00  174
 49  \w    116.00 175.00   0.50    0.05    --  113.75   8.00  18.94  118
 50  \w    111.00 137.00   0.50    0.05    --  113.75  21.00 -21.07   52
 51  \w     26.00 127.00   0.50    0.05    --   46.37  46.00 -24.00  202
 52  \w     94.00 121.00   0.50    0.05    --  111.42  61.00 120.00   54
 53  \w    133.00 178.00   0.50    0.05    --  111.42  61.00 120.00   90
 54  \w    142.00 167.00   0.50    0.05    --  111.42 125.00  60.00   50
 55  \w     95.00 152.00   0.50    0.05    --  111.42 125.00   0.00  114
 56  \w     12.00  41.00   0.50    0.05    --   52.00  92.00 166.63   58
 57  \w    -86.00 -13.00   0.50    0.05    --  -84.76 125.00  30.00  146
 58  \w    -51.00 -26.00   0.50    0.05    --  -84.76 125.00 -30.00   50
 59  \w   -165.00 -64.00   0.50    0.05    --  -84.76 -46.00-174.00  202
 60  \w   -165.00 -64.00   0.50    0.05    --  -84.76 -46.00-174.00  202
 61  \w   -128.00 -27.00   0.50    0.05    --  -47.12 -46.00-174.00  202
 62  \w   -160.00 -73.00   0.50    0.05    --  -84.76-125.00 -60.00  174
 63  \w   -123.00 -73.00   0.50    0.05    --  -47.12-125.00 -30.00  100
;
_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      -0.1659442000
_diffrn_orient_matrix_UB_12      0.0149555000
_diffrn_orient_matrix_UB_13      0.0119489000
_diffrn_orient_matrix_UB_21      0.0190598000
_diffrn_orient_matrix_UB_22      -0.1241421000
_diffrn_orient_matrix_UB_23      0.0710963000
_diffrn_orient_matrix_UB_31      0.0776966000
_diffrn_orient_matrix_UB_32      0.1244756000
_diffrn_orient_matrix_UB_33      0.1014432000
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.974
_diffrn_reflns_theta_min         3.571
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.92a (Rigaku Oxford Diffraction, 2025)
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             456
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0390P)^2^+0.6707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4129
_reflns_number_total             4191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01626f2.cif
_cod_data_source_block           Cmpd_7
_cod_database_code               7719564
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C20AgN3
_diffrn_oxdiff_digest_od_ed
;

;
_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:
 C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C13(H13), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              31092
_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 1.326
_oxdiff_exptl_absorpt_empirical_full_min 0.754