Anchored Ag+ sites on a thiacalix[4]arene-stabilized Ti-oxo cluster enable efficient CO2-to-CO electroreduction
Han, Qian; Wang, Xiao-Wei; Zhu, Hong-Yan; Li, Lan-Yan; Yu, Wei-Dong; Liu, Chao; CrystEngComm 28 (2026) 806–811; doi:10.1039/D5CE01062D

data_7251448
_publ_section_title
;
 Anchored Ag+ sites on a thiacalix[4]arene-stabilized Ti-oxo cluster
 enable efficient CO2-to-CO electroreduction
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              806
_journal_page_last               811
_journal_paper_doi               10.1039/D5CE01062D
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety
'C176 H210 Ag6 O28 S16 Ti6, 15[CH3CN], 1[CH3CN]'
_chemical_formula_sum            'C208 H258 Ag6 N16 O28 S16 Ti6'
_chemical_formula_weight         4877.87
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                70.5480(10)
_cell_angle_beta                 77.1850(10)
_cell_angle_gamma                87.9230(10)
_cell_formula_units_Z            2
_cell_length_a                   21.7650(3)
_cell_length_b                   21.8911(3)
_cell_length_c                   26.7368(2)
_cell_measurement_reflns_used    67745
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.9230
_cell_measurement_theta_min      2.1010
_cell_volume                     11702.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -67.00 -36.00   0.50    1.03    --  -86.25 113.00-161.00   62
  2  \w    -39.00 -13.00   0.50    1.03    --  -86.25  37.00-150.00   52
  3  \w    -42.00 -14.00   0.50    1.03    --  -86.25  37.00 -30.00   56
  4  \w    -41.00 -13.00   0.50    1.03    --  -86.25 125.00  60.00   56
  5  \w    -12.00  55.00   0.50    0.26    --   -0.50  37.00  30.00  134
  6  \w    -13.00  14.00   0.50    0.26    --   -0.50 -57.00 -30.00   54
  7  \w    -25.00  13.00   0.50    0.26    --   -0.50 -57.00  60.00   76
  8  \w    -65.00 -27.00   0.50    0.26    --   -0.50 -57.00 120.00   76
  9  \w    -72.00 -38.00   0.50    0.26    --   -0.50 -57.00  60.00   68
 10  \w    -72.00 -19.00   0.50    0.26    --   -0.50 -57.00 -30.00  106
 11  \w    -42.00  13.00   0.50    0.26    --   -0.50 -57.00-150.00  110
 12  \w     -2.00  63.00   0.50    0.26    --    0.50  37.00 -90.00  130
 13  \w     50.00 110.00   0.50    1.03    --   96.90-113.00 106.00  120
 14  \w     62.00  93.00   0.50    1.03    --   96.90 -99.00  30.00   62
 15  \w     38.00 102.00   0.50    1.03    --   96.90 -99.00   0.00  128
 16  \w     53.00 109.00   0.50    1.03    --   96.90 -99.00 -60.00  112
 17  \w     38.00 105.00   0.50    1.03    --   96.90-125.00-150.00  134
 18  \w     35.00  64.00   0.50    1.03    --   96.90 -57.00 -90.00   58
 19  \w     30.00  56.00   0.50    1.03    --   96.90 -57.00 -60.00   52
 20  \w     27.00  64.00   0.50    1.03    --   96.90 -57.00   0.00   74
 21  \w     34.00  77.00   0.50    1.03    --   96.90 -77.00  90.00   86
 22  \w     24.00  87.00   0.50    1.03    --   96.90 -77.00 120.00  126
 23  \w     31.00 116.00   0.50    1.03    --   96.90-125.00  90.00  170
 24  \w     31.00 117.00   0.50    1.03    --   96.90-125.00 -60.00  172
 25  \w     33.00 115.00   0.50    1.03    --   96.90-125.00-120.00  164
 26  \w     87.00 169.00   0.50    1.03    --   96.90  37.00  90.00  164
 27  \w    133.00 166.00   0.50    1.03    --   96.90  77.00 120.00   66
 28  \w     96.00 122.00   0.50    1.03    --   96.90  77.00 120.00   52
 29  \w     95.00 164.00   0.50    1.03    --   96.90 125.00  30.00  138
 30  \w     92.00 165.00   0.50    1.03    --   96.90  77.00   0.00  146
 31  \w    106.00 131.00   0.50    1.03    --   96.90 113.00-161.00   50
 32  \w     95.00 165.00   0.50    1.03    --   96.90 125.00 -90.00  140
 33  \w     76.00 149.00   0.50    1.03    --   96.90  77.00 -30.00  146
 34  \w     86.00 166.00   0.50    1.03    --   96.90  57.00-150.00  160
 35  \w   -136.00-111.00   0.50    1.03    --  -86.25-113.00 106.00   50
 36  \w   -158.00 -77.00   0.50    1.03    --  -86.25 -19.00 -30.00  162
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0489754000
_diffrn_orient_matrix_UB_12      0.0220912000
_diffrn_orient_matrix_UB_13      -0.0545166000
_diffrn_orient_matrix_UB_21      0.0511011000
_diffrn_orient_matrix_UB_22      -0.0364808000
_diffrn_orient_matrix_UB_23      0.0287911000
_diffrn_orient_matrix_UB_31      -0.0163777000
_diffrn_orient_matrix_UB_32      -0.0613244000
_diffrn_orient_matrix_UB_33      -0.0113041000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            145575
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.420
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    7.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2341
_refine_ls_number_reflns         45342
_refine_ls_number_restraints     712
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+1.6725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35072
_reflns_number_total             45342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01062d2.cif
_cod_data_source_block           Ti6Ag6
_cod_database_code               7251448
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.119
_shelx_estimated_absorpt_t_min   0.119
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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
 C56-C54
 2.2 with sigma of 0.01
 C53-C51
 2.2 with sigma of 0.01
 C9-C15
 2.2 with sigma of 0.01
 C30-C25 \\sim C30-C24
 with sigma of 0.02
 C30-C27 \\sim C30-C26
 with sigma of 0.02
 C30-C29 \\sim C30-C28
 with sigma of 0.02
 C37-C35 \\sim C37-C36
 with sigma of 0.02
 C37-C32 \\sim C37-C36
 with sigma of 0.02
 C37-C34 \\sim C37-C36
 with sigma of 0.02
 C42-C44 \\sim C42-C41
 with sigma of 0.02
 C42-C39 \\sim C42-C40
 with sigma of 0.02
 C42-C43 \\sim C42-C38
 with sigma of 0.02
 C45-C48 \\sim C45-C18
 with sigma of 0.02
 C45-C49 \\sim C45-C12
 with sigma of 0.02
 C45-C47 \\sim C45-C46
 with sigma of 0.02
 C50-C15 \\sim C50-C53
 with sigma of 0.02
 C50-C65 \\sim C50-C52
 with sigma of 0.02
 C50-C9 \\sim C50-C51
 with sigma of 0.02
 C58-C57 \\sim C58-C54
 with sigma of 0.02
 C58-C20 \\sim C58-C56
 with sigma of 0.02
 C58-C10 \\sim C58-C55
 with sigma of 0.02
 C60-C63 \\sim C60-C64
 with sigma of 0.02
 C60-C59 \\sim C60-C61
 with sigma of 0.02
 C60-C62 \\sim C60-C8
 with sigma of 0.02
 C67-C70 \\sim C67-C17
 with sigma of 0.02
 C67-C69 \\sim C67-C21
 with sigma of 0.02
 C67-C11 \\sim C67-C66
 with sigma of 0.02
 C7-C4 \\sim C7-C5
 with sigma of 0.02
 C6-C2 \\sim C1-C3
 with sigma of 0.02
 C7-C6 \\sim C7-C1
 with sigma of 0.04
 C7-C2 \\sim C7-C3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C24 \\sim C30: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C32 \\sim C33 \\sim C34 \\sim C31 \\sim C35 \\sim C36 \\sim C37: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C45 \\sim C46 \\sim C47 \\sim C18 \\sim C48 \\sim C12 \\sim C49: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C50 \\sim C15 \\sim C51 \\sim C9 \\sim C52 \\sim C65 \\sim C53: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C54 \\sim C10 \\sim C55 \\sim C20 \\sim C56 \\sim C57 \\sim C58: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C60 \\sim C59 \\sim C61 \\sim C62 \\sim C8 \\sim C63 \\sim C64: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C66 \\sim C69 \\sim C21 \\sim C70 \\sim C17 \\sim C67: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C50) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C05K) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(3)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(4)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(4)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(5)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(5)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(6)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(7)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(8)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(8)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(9)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(9)
5.a Riding coordinates:
 C03E(H03B,H03C,H03D), C03X(H03E,H03F,H03G), C04F(H04A,H04B,H04D), C04H(H04E,
 H04F,H04H), C04I(H04I,H04J,H04K), C04L(H04L,H04M,H04N), C04S(H04P,H04Q,H04R),
 C04T(H04S,H04T,H04U), C04W(H04V,H04W,H04X), C04X(H04Y,H,HA), C04Y(H04Z,HB,HC),
 C050(H05A,H05B,H05C), C051(H05D,H05E,H05F), C052(H05G,H05H,H05I), C055(H05J,
 H05K,H05L), C056(H05M,H05N,H05O), C05B(H05P,H05Q,H05R), C05D(H05S,H05T,H05U),
 C05E(H05V,H05W,H05X), C05G(H05Y,HD,HE), C15(H15A,H15B,H15C), C44(H44A,H44B,
 H44C), C05M(H05,HF,HG), C05N(H1,HH,HI), C05O(H2,HJ,HK), C05P(H3,HL,HM),
 C05R(H4,HN,HO), C70(H70A,H70B,H70C), C05T(H5,HP,HQ), C35(H35A,H35B,H35C),
 C69(H69A,H69B,H69C), C05Y(H6,HR,HS), C48(H48A,H48B,H48C), C060(H06A,H06B,H06C),
  C11(H11A,H11B,H11C), C063(H06D,H06E,H06F), C064(H06G,H06H,H06I), C23(H23A,
 H23B,H23C), C39(H39A,H39B,H39C), C63(H63A,H63B,H63C), C49(H49A,H49B,H49C),
 C47(H47A,H47B,H47C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C43(H43A,H43B,H43C), C65(H65A,H65B,H65C), C27(H27A,H27B,H27C), C57(H57A,
 H57B,H57C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C10(H10A,H10B,H10C),
 C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
  C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C38(H38A,
 H38B,H38C), C18(H18A,H18B,H18C), C46(H46A,H46B,H46C), C12(H12A,H12B,H12C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C8(H8A,
 H8B,H8C), C64(H64A,H64B,H64C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C),
 C66(H66A,H66B,H66C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C1(H1A,
 H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
5.b Ternary CH refined with riding coordinates:
 C04O(H04O), C054(H054), C057(H057), C05K(H05Z)
5.c Aromatic/amide H refined with riding coordinates:
 C01T(H01T), C023(H023), C02B(H02B), C02D(H02D), C02H(H02H), C02R(H02R),
 C02S(H02S), C02V(H02V), C02Y(H02Y), C02Z(H02Z), C031(H031), C035(H035),
 C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03A), C03H(H03H),
 C03L(H03L), C03N(H03N), C03O(H03O), C03R(H03R), C03T(H03T), C03V(H03V),
 C03W(H03W), C03Y(H03Y), C042(H042), C044(H044), C047(H047), C049(H049),
 C04C(H04C), C04G(H04G)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              7314
_shelx_fab_checksum              11209
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.228
_oxdiff_exptl_absorpt_empirical_full_min 0.566