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_7719565
_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 H44 Ag2 N6 O2, C6 H6'
_chemical_formula_sum            'C48 H50 Ag2 N6 O2'
_chemical_formula_weight         958.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-04-04
_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                90
_cell_angle_beta                 112.845(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7565(4)
_cell_length_b                   21.5220(4)
_cell_length_c                   15.8935(4)
_cell_measurement_reflns_used    10285
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      77.2910
_cell_measurement_theta_min      3.6470
_cell_volume                     4651.7(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      100.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_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   -113.00 -25.00   0.50    0.50    --  -46.93 -68.00 143.00  176
  2  \w    -74.00  12.00   0.50    0.50    --  -46.93  68.00 -83.00  172
  3  \w    -55.00 -13.00   0.50    3.00    --  -84.76  68.00 -83.00   84
  4  \w    -94.00 -65.00   0.50    3.00    --  -84.76  68.00 -83.00   58
  5  \w    103.00 159.00   0.50    3.00    --  111.42  68.00 -83.00  112
  6  \w     39.00 134.00   0.50    3.00    --  111.42 -68.00 143.00  190
  7  \w   -116.00 -84.00   0.50    0.50    --  -46.93-125.00-150.00   64
  8  \w   -132.00 -81.00   0.50    3.00    --  -84.76 -68.00 143.00  102
  9  \w    -61.00 -14.00   0.50    3.00    --  -84.76 125.00 -90.00   94
 10  \w   -156.00 -84.00   0.50    3.00    --  -84.76 -95.00-120.00  144
 11  \w   -153.00 -90.00   0.50    3.00    --  -84.76 -95.00  30.00  126
 12  \w   -144.00 -83.00   0.50    3.00    --  -84.76 -95.00 -90.00  122
 13  \w    105.00 154.00   0.50    3.00    --  111.42 125.00 -30.00   98
 14  \w     31.00  73.00   0.50    3.00    --  111.42 -45.00-120.00   84
 15  \w     38.00 103.00   0.50    3.00    --  111.42 -95.00  60.00  130
 16  \w     38.00 100.00   0.50    3.00    --  111.42 -95.00 150.00  124
 17  \w     39.00  96.00   0.50    3.00    --  111.42 -95.00 120.00  114
 18  \w     86.00 112.00   0.50    3.00    --  111.42 -45.00-120.00   52
 19  \w    132.00 178.00   0.50    3.00    --  111.42  45.00-150.00   92
 20  \w     92.00 178.00   0.50    3.00    --  111.42  45.00-120.00  172
 21  \w    122.00 178.00   0.50    3.00    --  111.42 125.00 120.00  112
;
_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      -0.0824041000
_diffrn_orient_matrix_UB_12      -0.0476805000
_diffrn_orient_matrix_UB_13      -0.0143278000
_diffrn_orient_matrix_UB_21      0.0178442000
_diffrn_orient_matrix_UB_22      -0.0277226000
_diffrn_orient_matrix_UB_23      -0.0816551000
_diffrn_orient_matrix_UB_31      0.0756197000
_diffrn_orient_matrix_UB_32      -0.0456118000
_diffrn_orient_matrix_UB_33      0.0647682000
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18373
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.865
_diffrn_reflns_theta_min         3.650
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47641
_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            orange
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_refine_diff_density_max         2.057
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1542P)^2^+11.5463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4212
_reflns_number_total             4921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01626f2.cif
_cod_data_source_block           Cmpd_5
_cod_database_code               7719565
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C40N6O2Ag2
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C21)
Uanis(C18) = Uanis(C20)
3.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S)
3.c 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              90673
_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 1.895
_oxdiff_exptl_absorpt_empirical_full_min 0.706