Coordinated water modulation for proton conductivity via post-synthetic transmetalation in yttrium-based coordination polymers
Lee, Byoung Gwan; Kim, Dongwook; Bae, Jin Young; Jeong, Ji Woo; Lim, Dae-Woon; CrystEngComm 27 (2025) 5952–5958; doi:10.1039/D5CE00639B

data_7250956
_publ_section_title
;
 Coordinated water modulation for proton conductivity via post-synthetic
 transmetalation in yttrium-based coordination polymers
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5952
_journal_page_last               5958
_journal_paper_doi               10.1039/D5CE00639B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H9 K3 O12 S2'
_chemical_formula_sum            'C12 H9 K3 O12 S2'
_chemical_formula_weight         526.61
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6899(13)
_cell_length_b                   7.2134(4)
_cell_length_c                   11.8766(6)
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.99
_cell_volume                     1769.76(17)
_computing_cell_refinement       'Bruker APEX5 software'
_computing_data_collection       'Bruker APEX5 software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.021
_diffrn_reflns_theta_min         2.991
_diffrn_source                   'Ius 3.0 microfocus source'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0295P)^2^+3.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1978
_reflns_number_total             2148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00639b2.cif
_cod_data_source_block           24015
_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/current/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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250956
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              15778