CuNiO2 nano catalyst for efficient Csp2–S bond formation in water: toward green synthesis of bioactive molecules
Swain, Amlan; Behera, Bedabyas; Samal, Saroj Lochan; Rout, Laxmidhar; Mohapatra, Debendra K.; Catalysis Science & Technology 16 (2026) 830–839; doi:10.1039/D5CY01377A

data_1576431
_publ_section_title
;
 CuNiO2 nano catalyst for efficient Csp2--S bond formation in water:
 toward green synthesis of bioactive molecules
;
_journal_issue                   3
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              830
_journal_page_last               839
_journal_paper_doi               10.1039/D5CY01377A
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         '4(C15 H10 N2 S4)'
_chemical_formula_sum            'C60 H40 N8 S16'
_chemical_formula_weight         1385.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-12
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2025-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6019(4)
_cell_length_b                   21.5377(5)
_cell_length_c                   22.3675(6)
_cell_measurement_reflns_used    10736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1670
_cell_measurement_theta_min      2.0720
_cell_volume                     6070.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_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     -6.00  20.00   0.50  128.23    --   10.00 -36.00 112.00   52
  2  \w    -58.00 -15.00   0.50  128.23    --   10.00 -36.00 112.00   86
  3  \w     -9.00  16.00   0.50  128.23    --  -10.20  36.00 -91.00   50
  4  \w     -9.00  99.00   0.50  128.23    --   10.00  77.00   0.00  216
  5  \w    -12.00  16.00   0.50  128.23    --   10.00  57.00   0.00   56
  6  \w     48.00  73.00   0.50  128.23    --   10.00  57.00   0.00   50
  7  \w    -20.00  73.00   0.50  128.23    --   10.00  57.00 -90.00  186
  8  \w     15.00  40.00   0.50  128.23    --   10.00  77.00 120.00   50
  9  \w     11.00  36.00   0.50  128.23    --   10.00  36.00 -91.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0257851000
_diffrn_orient_matrix_UB_12      0.0290384000
_diffrn_orient_matrix_UB_13      0.0035710000
_diffrn_orient_matrix_UB_21      0.0057303000
_diffrn_orient_matrix_UB_22      -0.0058683000
_diffrn_orient_matrix_UB_23      0.0310393000
_diffrn_orient_matrix_UB_31      0.0496942000
_diffrn_orient_matrix_UB_32      -0.0143900000
_diffrn_orient_matrix_UB_33      -0.0054330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.047
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0388P)^2^+0.0692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4075
_reflns_number_total             6389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01377a2.cif
_cod_data_source_block           1_as143_110224
_cod_database_code               1576431
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N S'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C19(H19), C18(H18), C11(H11), C17(H17), C26(H26),
 C13(H13), C1(H1), C12(H12), C27(H27), C29(H29), C4(H4), C28(H28), C3(H3),
 C2(H2)
;
_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 2.062
_oxdiff_exptl_absorpt_empirical_full_min 0.646