Two-Dimensional Pd–C Bonded Organometallic Framework with Dynamic Packing Transformations
Jung, Jong-Yeong; Kim, Jaewook; Gong, Jintaek; Kim, Dongwook; Song, Hyunjoon; Lee, Hee-Seung; Chemical Science  (2026) –; doi:10.1039/D5SC08775A

data_1576843
_publ_section_title
;
 Two-dimensional Pd-C bonded organometallic framework with dynamic packing
 transformations.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              8726
_journal_page_last               8732
_journal_paper_doi               10.1039/d5sc08775a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C6 H7 O3 Pd S, 0.5[C2H6SO]'
_chemical_formula_sum            'C7 H10 O3.5 Pd S1.5'
_chemical_formula_weight         304.64
_chemical_name_systematic        PdOF-1(B)
_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             2025-01-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6020(19)
_cell_length_b                   8.0050(16)
_cell_length_c                   12.364(3)
_cell_measurement_reflns_used    10694
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.493
_cell_measurement_theta_min      0.401
_cell_volume                     950.3(4)
_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  (Sheldrick, 2015)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'monochromatic synchrotron radiation'
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5675
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.636
_diffrn_source                   synchrotron
_diffrn_source_type              'PLSII 2D bending magnet'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method DMSO
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                713
_reflns_number_total             1737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08775a2.cif
_cod_data_source_block           pdof-1b
_cod_depositor_comments
'Adding full bibliography for 1576843--1576844.cif.'
_cod_original_cell_volume        950.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H10 O3.50 Pd S1.50'
_cod_database_code               1576843
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.918
_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. Restrained distances
 C10-S9
 1.77 with sigma of 0.01
 O1-O2_$2
 3 with sigma of 0.02
 C5_$1-C4 \\sim C4-C6 \\sim C5_$1-C6
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              87539
_shelx_fab_checksum              39755
_olex2_submission_special_instructions 'No special instructions were received'