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_7719563
_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      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
_audit_creation_date             2022-08-20
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3071(2)
_cell_length_b                   13.6211(2)
_cell_length_c                   22.5501(3)
_cell_measurement_reflns_used    15015
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      70.8510
_cell_measurement_theta_min      4.8190
_cell_volume                     3744.46(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_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    -55.00  29.00   1.00    2.00    --  -37.78  57.00  90.00   84
  2  \w   -107.00 -19.00   1.00    2.00    --  -37.78 -37.00 -60.00   88
  3  \w   -107.00 -19.00   1.00    2.00    --  -37.78 -37.00-150.00   88
  4  \w   -110.00 -39.00   1.00    2.00    --  -37.78-178.00   0.00   71
  5  \w   -107.00 -19.00   1.00    2.00    --  -37.78 -37.00 120.00   88
  6  \w      5.00  31.00   1.00    2.00    --   37.78  87.00 -18.82   26
  7  \w      4.00  30.00   1.00    2.00    --   37.78  89.00  38.74   26
  8  \w     28.00  92.00   1.00    2.00    --   37.78-126.00-145.00   64
  9  \w     10.00  42.00   1.00    2.00    --   37.78  79.00 -71.81   32
 10  \w     40.00 125.00   1.00    6.00    --  107.08 -61.00 150.00   85
 11  \w     89.00 174.00   1.00    6.00    --  107.08  61.00 -90.00   85
 12  \w     37.00 109.00   1.00    6.00    --  107.08-111.00  90.00   72
 13  \w     37.00 109.00   1.00    6.00    --  107.08-111.00-150.00   72
 14  \w     86.00 177.00   1.00    6.00    --  107.08  30.00-120.00   91
 15  \w    103.00 175.00   1.00    6.00    --  107.08  77.00-180.00   72
 16  \w     37.00 128.00   1.00    6.00    --  107.08 -30.00 -90.00   91
 17  \w     86.00 177.00   1.00    6.00    --  107.08  30.00 -30.00   91
 18  \w     90.00 176.00   1.00    6.00    --  107.08  45.00  90.00   86
 19  \w     37.00 109.00   1.00    6.00    --  107.08-111.00 -90.00   72
 20  \w     37.00 109.00   1.00    6.00    --  107.08-111.00 -30.00   72
 21  \w     39.00 124.00   1.00    6.00    --  107.08 -45.00  90.00   85
 22  \w     40.00 125.00   1.00    6.00    --  107.08 -61.00  30.00   85
 23  \w     40.00 134.00   1.00    6.00    --  107.08 -77.00 -90.00   94
 24  \w     37.00 108.00   1.00    6.00    --  107.08-102.00 145.19   71
 25  \w   -107.00 -19.00   1.00    2.00    --  -37.78 -37.00  30.00   88
 26  \w    -55.00  29.00   1.00    2.00    --  -37.78  57.00-120.00   84
 27  \w   -110.00 -37.00   1.00    2.00    --  -37.78 178.00 -90.00   73
 28  \w      7.00  33.00   1.00    2.00    --   37.78  84.00  67.53   26
 29  \w      5.00  31.00   1.00    2.00    --   37.78  87.00 157.55   26
 30  \w      7.00  33.00   1.00    2.00    --   37.78  84.00-134.63   26
 31  \w     58.00 110.00   1.00    2.00    --   37.78-178.00  60.00   52
 32  \w     89.00 174.00   1.00    6.00    --  107.08  61.00-120.00   85
 33  \w     90.00 176.00   1.00    6.00    --  107.08  45.00 120.00   86
 34  \w     90.00 148.00   1.00    6.00    --  107.08  45.00   0.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1095453000
_diffrn_orient_matrix_UB_12      0.0310613000
_diffrn_orient_matrix_UB_13      -0.0201965000
_diffrn_orient_matrix_UB_21      -0.0491745000
_diffrn_orient_matrix_UB_22      -0.0166887000
_diffrn_orient_matrix_UB_23      -0.0658209000
_diffrn_orient_matrix_UB_31      -0.0391931000
_diffrn_orient_matrix_UB_32      0.1074907000
_diffrn_orient_matrix_UB_33      -0.0043501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.633
_diffrn_reflns_theta_min         3.958
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+3.2014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3521
_reflns_number_total             3608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01626f2.cif
_cod_data_source_block           Cmpd_6A
_cod_database_code               7719563
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20N3Ag
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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              44619
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.173
_oxdiff_exptl_absorpt_empirical_full_min 0.430