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_1576429
_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         'C13 H11 Cl O3 S'
_chemical_formula_sum            'C13 H11 Cl O3 S'
_chemical_formula_weight         282.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2025-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.712(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3136(5)
_cell_length_b                   8.2566(4)
_cell_length_c                   15.6300(7)
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5510
_cell_measurement_theta_min      2.0260
_cell_volume                     1293.04(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-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 0.958
_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     15.00  67.00   0.50   73.23    --   10.00  63.00-131.00  104
  2  \w    -41.00 -15.00   0.50   73.23    --   10.00 -63.00  92.00   52
  3  \w    -52.00 -25.00   0.50   73.23    --  -10.20 -63.00  92.00   54
  4  \w     -3.00  23.00   0.50   73.23    --  -10.20  63.00-131.00   52
  5  \w    -12.00  98.00   0.50   73.23    --   10.00  82.00 -60.00  220
  6  \w    -35.00  -3.00   0.50   73.23    --  -10.20  77.00 -30.00   64
  7  \w     30.00  78.00   0.50   73.23    --  -10.20  77.00 -30.00   96
  8  \w    -96.00  15.00   0.50   73.23    --  -10.20 -77.00  90.00  222
  9  \w    -24.00  75.00   0.50   73.23    --  -10.20  38.00-150.00  198
 10  \w      1.00  30.00   0.50   73.23    --  -10.20  57.00 -60.00   58
;
_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      -0.0476320000
_diffrn_orient_matrix_UB_12      -0.0596705000
_diffrn_orient_matrix_UB_13      0.0041902000
_diffrn_orient_matrix_UB_21      -0.0395642000
_diffrn_orient_matrix_UB_22      0.0212656000
_diffrn_orient_matrix_UB_23      -0.0419969000
_diffrn_orient_matrix_UB_31      0.0344259000
_diffrn_orient_matrix_UB_32      -0.0580460000
_diffrn_orient_matrix_UB_33      -0.0198712000
_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  0.0711
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12092
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.030
_diffrn_reflns_theta_min         2.033
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30601
_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    1.452
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0994P)^2^+1.1523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1547
_reflns_number_total             2706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01377a2.cif
_cod_data_source_block           as-232_28092024
_cod_database_code               1576429
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H Cl O S'
_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.a Me refined with riding coordinates:
 C00H(H00E,H00H,H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F),
 C00G(H00G), C00I(H00J)
;
_shelx_res_checksum              1348
_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 2.622
_oxdiff_exptl_absorpt_empirical_full_min 0.273