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_1576844
_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         'C8 H13 O4 Pd S2'
_chemical_formula_sum            'C8 H13 O4 Pd S2'
_chemical_formula_weight         343.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-21 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2716(13)
_cell_angle_gamma                90
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_cell_length_a                   20.1486(8)
_cell_length_b                   7.9481(3)
_cell_length_c                   15.6495(6)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.77
_cell_volume                     2417.66(16)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23417
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.199
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2761
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0095P)^2^+12.6208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2510
_reflns_number_total             2761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08775a2.cif
_cod_data_source_block           A20248O_015
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576843--1576844.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1576844
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              36173