Cumulative enhancement effect of proton conductivity in the possible hydrogen fuel cell material dysprosium sulfate.
Yang, Jinxiang; Wang, Jiasheng; Li, Bo; Yan, Yuqing; Qiao, Zhiwu; Liu, Haibo; Zhu, Yicong; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10769–10772; doi:10.1039/d5dt01177a

data_7718910
_publ_section_title
;
 Cumulative enhancement effect of proton conductivity in the possible
 hydrogen fuel cell material dysprosium sulfate.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10769
_journal_page_last               10772
_journal_paper_doi               10.1039/d5dt01177a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Dy5 O48 S12, C2 H3 N2, 6(C2 H8 N), 2(C2 H7 N)'
_chemical_formula_sum            'C18 H90 Dy5 N9 O48 S12'
_chemical_formula_weight         2387.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-06-08 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0320(2)
_cell_length_b                   34.6863(6)
_cell_length_c                   18.5069(3)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.1790
_cell_measurement_theta_min      4.4840
_cell_volume                     6423.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
  1 omega -111.00  -18.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000  -57.0000  -90.0000 93

  2 omega  -39.00    9.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   37.0000 -150.0000 48

  3 omega   -6.00   23.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   57.0000 -150.0000 29

  4 omega  -64.00  -35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   57.0000 -150.0000 29

  5 omega   24.00   70.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0588 -125.0000   90.0000 46

  6 omega   60.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 30

  7 omega   83.00  136.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 53

  8 omega  146.00  178.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 32

  9 omega   49.00   82.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000    0.0000 33

 10 omega  124.00  178.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -90.0000 54

 11 omega   50.00   95.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 45

 12 omega   40.00   97.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 57

 13 omega  118.00  167.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000  -30.0000 49

 14 omega  119.00  178.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1342664000
_diffrn_orient_matrix_UB_12      -0.0020578000
_diffrn_orient_matrix_UB_13      0.0353806000
_diffrn_orient_matrix_UB_21      -0.0492362000
_diffrn_orient_matrix_UB_22      -0.0310716000
_diffrn_orient_matrix_UB_23      -0.0550997000
_diffrn_orient_matrix_UB_31      0.0569743000
_diffrn_orient_matrix_UB_32      -0.0316610000
_diffrn_orient_matrix_UB_33      0.0517664000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12720
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.399
_diffrn_reflns_theta_min         4.512
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    35.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_F_000             4596
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+69.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6163
_reflns_number_total             6550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01177a2.cif
_cod_data_source_block           bli4-14-15-1
_cod_depositor_comments          'Adding full bibliography for 7718910.cif.'
_cod_database_code               7718910
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C18H72Dy5N10O48S12
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H01Q(0.5) H01R(0.5) H01O(0.5) H01P(0.5) H2D(0.5) H2E(0.5)
3.a Riding coordinates:
 N016(H016)
3.b Secondary CH2 refined with riding coordinates:
 C012(H01Q,H01R), N014(H01O,H01P), N015(H01A,H01B), N1(H1A,H1B), N2(H2D,H2E)
3.c Aromatic/amide H refined with riding coordinates:
 C019(H019)
3.d Idealised Me refined as rotating group:
 C(HA,HB,HC), C018(H01I,H01J,H01K), C01A(H01L,H01M,H01N), C01C(H01C,H01D,H01E),
  C01D(H01F,H01G,H01H), C4(H4A,H4B,H4C), C1(H1C,H1D,H1E), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              10104
_shelx_hkl_checksum              87510
_olex2_submission_special_instructions 'No special instructions were received'