Cis-thiolate bridged heterobimetallic complexes as efficient catalysts for glycosyl triazole synthesis
Shrivastav, Akash; Tiwari, Raman Kumar; Yadav, Mangal S.; Bhattacharya, Subrato; Catalysis Science & Technology 16 (2026) 1595–1609; doi:10.1039/D5CY01152C

data_1576833
_publ_section_title
;
 Cis-thiolate bridged heterobimetallic complexes as efficient catalysts
 for glycosyl triazole synthesis
;
_journal_issue                   5
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1595
_journal_page_last               1609
_journal_paper_doi               10.1039/D5CY01152C
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety
'C62 H52 Ag N8 P2 S2 Zn, 2(C3 H7 N O), 1[C3H7NO], 1[NO3-]'
_chemical_formula_sum            'C71 H73 Ag N12 O6 P2 S2 Zn'
_chemical_formula_weight         1489.71
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.5640(10)
_cell_angle_beta                 102.7590(10)
_cell_angle_gamma                102.6730(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5061(2)
_cell_length_b                   16.2043(3)
_cell_length_c                   18.0194(3)
_cell_measurement_reflns_used    46363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9990
_cell_measurement_theta_min      2.6060
_cell_volume                     3603.00(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.90a 64-bit (release 14-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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    -35.00  24.00   0.50    0.20    --   40.83 -11.00-180.00  118
  2  \w    -25.00  48.00   0.50    0.20    --   40.83 -43.00-120.00  146
  3  \w    -27.00  64.00   0.50    0.20    --   40.83 -65.00  90.00  182
  4  \w    -31.00  28.00   0.50    0.20    --   40.83 -21.00 150.00  118
  5  \w    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -30.00  146
  6  \w     81.00 166.00   0.50    0.44    --   96.04  25.00-150.00  170
  7  \w     74.00 141.00   0.50    0.44    --   96.04  59.00-120.00  134
  8  \w     72.00 164.00   0.50    0.44    --   96.04  68.00  60.00  184
  9  \w     74.00 163.00   0.50    0.44    --   96.04  59.00  90.00  178
 10  \w     72.00 164.00   0.50    0.44    --   96.04  68.00 120.00  184
 11  \w     82.00 164.00   0.50    0.44    --   96.04  33.00  60.00  164
 12  \w     82.00 164.00   0.50    0.44    --   96.04  33.00   0.00  164
 13  \w     81.00 166.00   0.50    0.44    --   96.04  25.00-180.00  170
 14  \w     81.00 164.00   0.50    0.44    --   96.04 145.00 -30.00  166
 15  \w     81.00 164.00   0.50    0.44    --   96.04 145.00 -90.00  166
 16  \w     81.00 164.00   0.50    0.44    --   96.04 145.00-120.00  166
 17  \w     99.00 160.00   0.50    0.44    --   96.04 117.00-120.00  122
 18  \w     99.00 160.00   0.50    0.44    --   96.04 117.00 -90.00  122
 19  \w     99.00 160.00   0.50    0.44    --   96.04 117.00  90.00  122
 20  \w    105.00 166.00   0.50    0.44    --   96.04 104.00  20.00  122
 21  \w    105.00 170.00   0.50    0.44    --   96.04  96.00   0.00  130
 22  \w     14.00  43.00   0.50    0.20    --   40.83  78.00 -18.09   58
 23  \w     16.00 109.00   0.50    0.20    --   40.83  70.00  50.17  186
 24  \w     14.00 110.00   0.50    0.20    --   40.83  77.00 120.00  192
 25  \w     14.00 109.00   0.50    0.20    --   40.83  76.00 107.64  190
 26  \w     21.00 108.00   0.50    0.20    --   40.83  54.00  30.00  174
 27  \w     21.00 108.00   0.50    0.20    --   40.83  54.00 -90.00  174
 28  \w     24.00 108.00   0.50    0.20    --   40.83  43.00-150.00  168
 29  \w     12.00  43.00   0.50    0.20    --   40.83  83.00 -60.55   62
 30  \w     10.00  43.00   0.50    0.20    --   40.83  88.00 -64.73   66
 31  \w     10.00  43.00   0.50    0.20    --   40.83  90.00-141.50   66
 32  \w     11.00  43.00   0.50    0.20    --   40.83  85.00 -14.23   64
 33  \w     11.00  43.00   0.50    0.20    --   40.83  87.00  70.43   64
 34  \w     10.00  43.00   0.50    0.20    --   40.83  90.00 157.89   66
 35  \w      9.00  42.00   0.50    0.20    --   40.83  92.00 176.56   66
 36  \w     11.00  43.00   0.50    0.20    --   40.83  87.00 159.26   64
 37  \w     12.00  43.00   0.50    0.20    --   40.83  84.00  52.46   62
 38  \w     11.00  43.00   0.50    0.20    --   40.83  85.00 -80.24   64
 39  \w     12.00  43.00   0.50    0.20    --   40.83  84.00-138.07   62
 40  \w    -64.00  27.00   0.50    0.20    --  -40.83  65.00-180.00  182
 41  \w    -24.00  35.00   0.50    0.20    --  -40.83  11.00-150.00  118
 42  \w    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -60.00  118
 43  \w    -64.00  27.00   0.50    0.20    --  -40.83  65.00 -60.00  182
 44  \w    -48.00  26.00   0.50    0.20    --  -40.83  43.00  60.00  148
 45  \w    -24.00  35.00   0.50    0.20    --  -40.83  11.00  90.00  118
 46  \w    -78.00   4.00   0.50    0.20    --  -40.83 104.00  20.00  164
 47  \w    -82.00 -12.00   0.50    0.44    --  -82.50 104.00  20.00  140
 48  \w    -47.00 -15.00   0.50    0.44    --  -82.50  42.00  60.00   64
 49  \w    -47.00 -15.00   0.50    0.44    --  -82.50  42.00 -60.00   64
 50  \w   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00-120.00  166
 51  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 -30.00  190
 52  \w   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  30.00  182
 53  \w   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 150.00  166
 54  \w   -149.00 -63.00   0.50    0.44    --  -82.50 -50.00 -30.00  172
 55  \w   -156.00 -83.00   0.50    0.44    --  -82.50 -96.00  60.00  146
 56  \w   -153.00 -83.00   0.50    0.44    --  -82.50-104.00 -80.00  140
 57  \w   -150.00 -58.00   0.50    0.44    --  -82.50 -68.00 -60.00  184
 58  \w     18.00  78.00   0.50    0.20    --   40.83-104.00 -80.00  120
 59  \w     41.00 100.00   0.50    0.20    --   40.83-138.00-150.00  118
 60  \w     41.00 100.00   0.50    0.20    --   40.83-138.00-180.00  118
 61  \w     28.00  83.00   0.50    0.44    --   96.04 -68.00 -90.00  110
 62  \w     28.00  68.00   0.50    0.44    --   96.04 -59.00 -90.00   80
 63  \w     29.00  57.00   0.50    0.44    --   96.04 -50.00-180.00   56
 64  \w     28.00  68.00   0.50    0.44    --   96.04 -59.00 -30.00   80
 65  \w     29.00  57.00   0.50    0.44    --   96.04 -50.00   0.00   56
 66  \w     28.00  68.00   0.50    0.44    --   96.04 -59.00   0.00   80
 67  \w     29.00  57.00   0.50    0.44    --   96.04 -50.00  60.00   56
 68  \w     28.00  83.00   0.50    0.44    --   96.04 -68.00  60.00  110
 69  \w     44.00 127.00   0.50    0.44    --   96.04-145.00 -60.00  166
 70  \w     44.00 127.00   0.50    0.44    --   96.04-145.00-120.00  166
 71  \w     32.00 110.00   0.50    0.44    --   96.04-117.00 -30.00  156
 72  \w     26.00 107.00   0.50    0.44    --   96.04-104.00 -80.00  162
 73  \w     32.00 110.00   0.50    0.44    --   96.04-117.00 -60.00  156
 74  \w     23.00 106.00   0.50    0.44    --   96.04 -96.00-150.00  166
 75  \w     32.00 110.00   0.50    0.44    --   96.04-117.00  30.00  156
 76  \w     32.00 110.00   0.50    0.44    --   96.04-117.00 120.00  156
 77  \w     44.00 127.00   0.50    0.44    --   96.04-145.00 120.00  166
 78  \w     23.00 106.00   0.50    0.44    --   96.04 -96.00  30.00  166
 79  \w     26.00 127.00   0.50    0.44    --   96.04 -87.00 -30.00  202
 80  \w     26.00 127.00   0.50    0.44    --   96.04 -87.00 -90.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0930183000
_diffrn_orient_matrix_UB_12      0.0325028000
_diffrn_orient_matrix_UB_13      0.0761762000
_diffrn_orient_matrix_UB_21      0.0656425000
_diffrn_orient_matrix_UB_22      -0.0482017000
_diffrn_orient_matrix_UB_23      -0.0441268000
_diffrn_orient_matrix_UB_31      0.0434549000
_diffrn_orient_matrix_UB_32      0.0831896000
_diffrn_orient_matrix_UB_33      -0.0241958000
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69690
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.193
_diffrn_reflns_theta_min         2.911
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         13090
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0452P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11798
_reflns_number_total             13090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01152c2.cif
_cod_data_source_block           acr-31-a
_cod_database_code               1576833
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Zn C H N Ag S P O'
_cell_oxdiff_angle_alpha         102.5640(13)
_cell_oxdiff_angle_beta          102.7598(14)
_cell_oxdiff_angle_gamma         102.6718(14)
_cell_oxdiff_length_a            13.5066(2)
_cell_oxdiff_length_b            16.2046(3)
_cell_oxdiff_length_c            18.0201(3)
_cell_oxdiff_measurement_reflns_used 46380
_cell_oxdiff_volume              3603.36(10)
_shelx_estimated_absorpt_t_max   0.644
_shelx_estimated_absorpt_t_min   0.548
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11-C53 \\sim N10-C53
 with sigma of 0.02
 N11-C67 \\sim N10-C70
 with sigma of 0.02
 N11-C68 \\sim N10-C69
 with sigma of 0.02
 C53-C67 \\sim C53-C70
 with sigma of 0.04
 C53-C68 \\sim C53-C69
 with sigma of 0.04
 C67-C68 \\sim C70-C69
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C69) = Uanis(N10) = Uanis(C70)
Uanis(C68) = Uanis(N11) = Uanis(C67)
4. Rigid body (RIGU) restrains
 N11, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C70, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H53a)=Sof(N10)=Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(H69c)=Sof(C70)=Sof(H70a)=
 Sof(H70b)=Sof(H70c)=1-FVAR(1)
 Sof(N11)=Sof(H53)=Sof(C67)=Sof(H67a)=Sof(H67b)=Sof(H67c)=Sof(C68)=Sof(H68a)=
 Sof(H68b)=Sof(H68c)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C53(H53a), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C66(H66)
6.b Idealised Me refined as rotating group:
 C50(H50a,H50b,H50c), C65(H65a,H65b,H65c), C67(H67a,H67b,H67c), C68(H68a,H68b,
 H68c), C69(H69a,H69b,H69c), C70(H70a,H70b,H70c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 155 electrons were 
found in a volume of 575\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 1[NO3-] per Formula Unit 
which account for 142 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              56943
_shelx_fab_checksum              17140
_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 2.803
_oxdiff_exptl_absorpt_empirical_full_min 0.804