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_1576430
_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         'C16 H19 N O2 S'
_chemical_formula_sum            'C16 H19 N O2 S'
_chemical_formula_weight         289.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2025-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.252(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6830(3)
_cell_length_b                   20.6941(10)
_cell_length_c                   10.3255(4)
_cell_measurement_reflns_used    3629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7230
_cell_measurement_theta_min      3.1890
_cell_volume                     1427.66(11)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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 0.999
_diffrn_measured_fraction_theta_max 0.955
_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    -78.00  -5.00   0.50   95.43    --   10.00 -82.00 150.00  146
  2  \w      2.00  35.00   0.50   95.43    --   10.00 -77.00  90.00   66
  3  \w     12.00  37.00   0.50   95.43    --   10.00 -82.00 150.00   50
  4  \w    -14.00  32.00   0.50   95.43    --   10.00  77.00  60.00   92
  5  \w     65.00  99.00   0.50   95.43    --   10.00  77.00  60.00   68
  6  \w    -74.00 -48.00   0.50   95.43    --   10.00 -38.00   0.00   52
  7  \w    -33.00  46.00   0.50   95.43    --   10.00 -38.00   0.00  158
  8  \w    -79.00 -42.00   0.50   95.43    --   10.00 -77.00  90.00   74
  9  \w    -94.00 -55.00   0.50   95.43    --  -10.20 -57.00   0.00   78
 10  \w     -7.00  18.00   0.50   95.43    --  -10.20 -57.00   0.00   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      -0.0604658000
_diffrn_orient_matrix_UB_12      0.0175437000
_diffrn_orient_matrix_UB_13      0.0432473000
_diffrn_orient_matrix_UB_21      0.0002876000
_diffrn_orient_matrix_UB_22      0.0268613000
_diffrn_orient_matrix_UB_23      -0.0427028000
_diffrn_orient_matrix_UB_31      -0.0872831000
_diffrn_orient_matrix_UB_32      -0.0120882000
_diffrn_orient_matrix_UB_33      -0.0319837000
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.950
_diffrn_reflns_theta_min         1.968
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54279
_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    1.346
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1950
_reflns_number_total             2969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01377a2.cif
_cod_data_source_block           as-191_10092024
_cod_database_code               1576430
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00H), C00G(H00K), C00H(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00C(H00E,H00F), C00F(H00I,H00J), C00I(H00M,H00N), C00J(H00O,
 H00P), C00K(H00Q,H00R)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00B(H00D), C00D(H00G)
;
_shelx_res_checksum              68136
_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 2.742
_oxdiff_exptl_absorpt_empirical_full_min 0.614