Pd@BTL-Cd core-shell nanoparticles as plasmonic photocatalysts for the reductive amination of furfural in water.
Rohilla, Jyoti; Thakur, Sahil; Sharma, Sahil; Singh, Raghubir; Kaur, Varinder; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3645–3658; doi:10.1039/d4dt03058c

data_7717839
_publ_section_title
;
 Pd@BTL-Cd core-shell nanoparticles as plasmonic photocatalysts for the
 reductive amination of furfural in water.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3645
_journal_page_last               3658
_journal_paper_doi               10.1039/d4dt03058c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '3(Cl), C27 H39 N4 O3'
_chemical_formula_sum            'C27 H39 Cl3 N4 O3'
_chemical_formula_weight         573.97
_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             2024-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-26 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.579(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0304(10)
_cell_length_b                   19.479(3)
_cell_length_c                   17.5363(18)
_cell_measurement_reflns_used    6208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2490
_cell_measurement_theta_min      3.2550
_cell_volume                     3396.3(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.808
_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    -59.00 -33.00   0.50   28.99    --   -9.79 -45.00 -38.00   52
  2  \w     19.00  50.00   0.50   28.99    --   -9.79  45.00 110.00   62
  3  \w     15.00  56.00   0.50   28.99    --   10.07  45.00 110.00   82
  4  \w    -52.00  -4.00   0.50   28.99    --   10.07 -45.00 -38.00   96
  5  \w    -58.00 -33.00   0.50   28.99    --   -9.79 125.00-150.00   50
  6  \w    -74.00  15.00   0.50   28.99    --   -9.79 -77.00 120.00  178
  7  \w      1.00  54.00   0.50   28.99    --   -9.79  38.00-120.00  106
  8  \w     13.00  38.00   0.50   28.99    --   10.07  38.00-150.00   50
  9  \w    -45.00  25.00   0.50   28.99    --   10.07 -57.00-180.00  140
 10  \w      3.00  55.00   0.50   28.99    --   10.07-125.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0630467000
_diffrn_orient_matrix_UB_12      0.0172117000
_diffrn_orient_matrix_UB_13      0.0063283000
_diffrn_orient_matrix_UB_21      -0.0140300000
_diffrn_orient_matrix_UB_22      0.0107316000
_diffrn_orient_matrix_UB_23      0.0367407000
_diffrn_orient_matrix_UB_31      0.0302228000
_diffrn_orient_matrix_UB_32      -0.0302710000
_diffrn_orient_matrix_UB_33      0.0165629000
_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  0.1827
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25032
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.736
_diffrn_reflns_theta_min         3.141
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.795
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.0925
_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^)+(0.1995P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.3455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2674
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03058c2.cif
_cod_data_source_block           vk-rts1
_cod_depositor_comments
'Adding full bibliography for 7717838--7717839.cif.'
_cod_database_code               7717839
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Sn'
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), C10(H10A,H10B), C27(H27A,H27B), C7(H7A,
 H7B), C20(H20A,H20B), C9(H9A,H9B), C11(H11A,H11B), C8(H8A,H8B), C19(H19A,H19B),
  C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3C), C4(H4), C1(H1C), C25(H25), C15(H15), C18(H18), C24(H24), C26(H26),
 C16(H16), C00Z(H00Z), C17(H17), C2(H2C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              86220
_shelx_hkl_checksum              52990
_shelx_fab_checksum              79632
_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 3.383
_oxdiff_exptl_absorpt_empirical_full_min 0.520