A coordination polymer with a silylene-supported Pd<sub>6</sub> core as an efficient heterogeneous hydrogenation catalyst.
Mitomo, Taiga; Wada, Yoshimasa; Suda, Tetsuro; Tamura, Atsushi; Yagi, Shunsuke; Kikkawa, Soichi; Yamazoe, Seiji; Sunada, Yusuke; Chemical science 16 (2025) 4450–4455; doi:10.1039/d4sc05663a

data_1573816
_publ_section_title
;
 A coordination polymer with a silylene-supported Pd<sub>6</sub> core as
 an efficient heterogeneous hydrogenation catalyst.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4450
_journal_page_last               4455
_journal_paper_doi               10.1039/d4sc05663a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C109 H108 Cl2 N8 Pd6 Si2'
_chemical_formula_sum            'C109 H108 Cl2 N8 Pd6 Si2'
_chemical_formula_weight         2295.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-11-30 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                83.984(5)
_cell_angle_beta                 80.702(4)
_cell_angle_gamma                73.139(5)
_cell_formula_units_Z            2
_cell_length_a                   16.1964(8)
_cell_length_b                   18.6192(11)
_cell_length_c                   18.8234(11)
_cell_measurement_reflns_used    8370
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      1.99
_cell_volume                     5351.0(5)
_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    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_av_unetI/netI     0.3739
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51779
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.136
_diffrn_reflns_theta_min         1.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.469
_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_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2312.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         28959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2740
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10018
_reflns_number_total             28959
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d4sc05663a2.cif
_cod_data_source_block           Pd6Si2Cl2(CNMes)8
_cod_depositor_comments          'Adding full bibliography for 1573816.cif.'
_cod_database_code               1573816
_shelx_res_checksum              89184