Constructing highly reactive Pd nanoparticles with π bonds in imidazolium-based metal–organic frameworks for chemoselective CO2 multicomponent transformation
Chen, Jie; Kong, Lingfang; Zhang, Qinggang; Shi, Wenjing; Zhang, Shiyong; Qu, Hongen; Xu, Guohai; Zhou, Zhonggao; Chen, Yiwang; Green Chemistry 28 (2026) 1691–1703; doi:10.1039/D5GC04311E

data_7251700
_publ_section_title
;
 Constructing highly reactive Pd nanoparticles with \p bonds in
 imidazolium-based metal--organic frameworks for chemoselective CO2
 multicomponent transformation
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1691
_journal_page_last               1703
_journal_paper_doi               10.1039/D5GC04311E
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C18 H13.5 Er N3 O7, 0.85(H2 O), 7[H2O]'
_chemical_formula_sum            'C18 H15.2 Er N3 O7.85'
_chemical_formula_weight         566.39
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-12-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-28 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.41710(10)
_cell_length_b                   19.41710(10)
_cell_length_c                   27.6192(3)
_cell_measurement_reflns_used    13415
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.8440
_cell_measurement_theta_min      3.1900
_cell_volume                     10413.09(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_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     70.00  96.00   0.50    0.37    --  111.82  15.00  60.00   52
  2  \w     83.00 118.00   0.50    0.37    --  111.82  45.00 120.00   70
  3  \w    125.00 172.00   0.50    0.37    --  111.82  45.00 120.00   94
  4  \w    134.00 171.00   0.50    0.37    --  111.82  15.00  60.00   74
  5  \w     84.00 110.00   0.50    0.37    --  111.82  32.00 -48.00   52
  6  \w     84.00 168.00   0.50    0.37    --  111.82 111.00   0.00  168
  7  \w     85.00 147.00   0.50    0.37    --  111.82  98.00 145.00  124
  8  \w     40.00  66.00   0.50    0.37    --  111.82 -61.00 120.00   52
  9  \w    -26.00  22.00   0.50    0.09    --   39.57 -19.00   0.00   96
 10  \w     42.00  67.00   0.50    0.37    --  111.82 -61.00 -60.00   50
 11  \w     39.00  64.00   0.50    0.37    --  111.82 -61.00 -90.00   50
 12  \w     41.00  67.00   0.50    0.37    --  111.82 -61.00-120.00   52
 13  \w     42.00 108.00   0.50    0.37    --  111.82-111.00-120.00  132
 14  \w     65.00 103.00   0.50    0.37    --  111.82-106.00 -53.00   76
 15  \w     45.00  70.00   0.50    0.37    --  111.82 -98.00  38.00   50
 16  \w     35.00  98.00   0.50    0.37    --  111.82-111.00  60.00  126
 17  \w     39.00 102.00   0.50    0.37    --  111.82 -94.00  90.00  126
 18  \w     17.00  72.00   0.50    0.09    --   39.57-125.00 150.00  110
 19  \w     50.00  83.00   0.50    0.09    --   39.57-106.00 -53.00   66
 20  \w      5.00  30.00   0.50    0.09    --   39.57-106.00 -53.00   50
 21  \w    -92.00 -20.00   0.50    0.09    --  -52.00 -32.00 152.00  144
 22  \w    -39.00  19.00   0.50    0.09    --  -52.00  32.00 -48.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25216
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.752
_diffrn_reflns_theta_min         2.782
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32796
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0478P)^2^+257.8953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5083
_reflns_number_total             5458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc04311e2.cif
_cod_data_source_block           1k
_cod_original_cell_volume        10413.09(16)
_cod_original_formula_sum        'C18 H15.20 Er N3 O7.85'
_cod_database_code               7251700
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.570
_shelx_estimated_absorpt_t_min   0.493
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C16 \\sim C20 \\sim N4 \\sim C17 \\sim N3 \\sim C19 \\sim C18 \\sim O8 \\sim O9
\\sim O10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Fixed Sof: H16(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) N4(0.5) C17(0.5)
 H17(0.5) N3(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) O9(0.35) H9A(0.35)
 H9B(0.35) O8(0.25) H8A(0.25) H8B(0.25) O10(0.25) H10A(0.25) H10B(0.25)
4.a Riding coordinates:
 O9(H9A,H9B), O8(H8A,H8B), O10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C9(H9), C16(H16), C4(H4), C7(H7), C10(H10), C11(H11),
 C17(H17), C19(H19), C18(H18)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1106 electrons were 
found in a volume of 3756\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
7[H2O] per Asymmetric Unit 
which account for 1120 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              14545
_shelx_hkl_checksum              38179
_shelx_fab_checksum              50525
_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
;