Arylation of gold nanoclusters and insights into structure-related CO2 reduction reaction performances
Zhu, Chen; Li, Bo; Li, Chen; Lu, Luyao; Li, Hao; Yuan, Xinhua; Kang, Xi; Jiang, De-en; Zhu, Manzhou; Chemical Science 16 (2025) 10273–10281; doi:10.1039/D5SC01200G

data_1574605
_publ_section_title
;
 Arylation of gold nanoclusters and insights into structure-related CO2
 reduction reaction performances
;
_journal_issue                   23
_journal_name_full               'Chemical Science'
_journal_page_first              10273
_journal_page_last               10281
_journal_paper_doi               10.1039/D5SC01200G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C148 H122 Au15 O3 P6 S4, C24 H20 B, 1.99[C6H14], 0.65[C6H14]'
_chemical_formula_sum            'C172 H142 Au15 B O3 P6 S4'
_chemical_formula_weight         5536.21
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-04-10 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                84.400(4)
_cell_angle_beta                 77.881(4)
_cell_angle_gamma                89.447(4)
_cell_formula_units_Z            2
_cell_length_a                   16.8358(8)
_cell_length_b                   21.2426(11)
_cell_length_c                   24.1864(11)
_cell_measurement_reflns_used    23157
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.01
_cell_measurement_theta_min      2.72
_cell_volume                     8416.3(7)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      '1936 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64768
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         4.134
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    25.265
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5084
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.785
_refine_diff_density_min         -5.701
_refine_diff_density_rms         0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         26129
_refine_ls_number_restraints     2075
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16339
_reflns_number_total             26129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01200g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1574605--1574607.cif.'
_cod_database_code               1574605
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.187
_shelx_estimated_absorpt_t_min   0.187
_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
 C97-C95
 1.4 with sigma of 0.001
 H03E-H01C
 2.5 with sigma of 0.01
 H01C-H03E
 2.4 with sigma of 0.01
 H95C-H96
 2.4 with sigma of 0.01
3. Rigid bond restraints
 S1, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C43, S1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim C00Z \\sim
C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim C015 \\sim C016 \\sim
C017 \\sim C019 \\sim C01A \\sim C01B \\sim C01C \\sim C01D \\sim C01G \\sim
C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim
C01O \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim
C01W \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C025 \\sim C027 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02D \\sim
C02E \\sim C02F \\sim C02G \\sim C02J \\sim C02K \\sim C02L \\sim C02M \\sim
C02N \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim C02U \\sim
C02W \\sim C02X \\sim C02Y \\sim C030 \\sim C032 \\sim C033 \\sim C034 \\sim
C035 \\sim C036 \\sim C037 \\sim C038 \\sim C039 \\sim C03A \\sim C03B \\sim
C03C \\sim C03D \\sim C03E \\sim C03F \\sim C03G \\sim C03H \\sim C03J \\sim
C03L \\sim C03M \\sim C03O \\sim C03P \\sim C03Q \\sim C03R \\sim C03S \\sim
C03U \\sim C03W \\sim C03X \\sim C03Y \\sim C041 \\sim C042 \\sim C043 \\sim
C044 \\sim C048 \\sim C049 \\sim C04A \\sim C04B \\sim C04D \\sim C04E \\sim
C04F \\sim C04G \\sim C04H \\sim C04K \\sim C04L \\sim C04N \\sim C04O \\sim
C04R \\sim C04U \\sim C04V \\sim C04X \\sim C04Z \\sim C050 \\sim C051 \\sim
C056 \\sim C058 \\sim C05C \\sim C05D \\sim C05E \\sim C05G \\sim C05I \\sim
C05Q \\sim C89 \\sim C92 \\sim C69 \\sim C3 \\sim C90 \\sim C83 \\sim C60 \\sim
C4 \\sim C7 \\sim C24 \\sim C48 \\sim C5 \\sim C87 \\sim C12 \\sim C29 \\sim
C40 \\sim C41 \\sim C63 \\sim C6 \\sim C56 \\sim C10 \\sim C49 \\sim C53 \\sim
C64 \\sim C76 \\sim C77 \\sim C36 \\sim C1 \\sim C2 \\sim C13 \\sim C15 \\sim
C22 \\sim C59 \\sim C79 \\sim C11 \\sim C32 \\sim C14 \\sim C20 \\sim C95 \\sim
C97 \\sim C82 \\sim C45 \\sim C43 \\sim C50 \\sim C96: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00W) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C012) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C017) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C030) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C036) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq,
Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq,
Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03S) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C03X) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C041) \\sim Ueq,
Uanis(C042) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C044) \\sim Ueq,
Uanis(C048) \\sim Ueq, Uanis(C049) \\sim Ueq, Uanis(C04A) \\sim Ueq,
Uanis(C04B) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C04E) \\sim Ueq,
Uanis(C04F) \\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C04H) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C04N) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C04U) \\sim Ueq,
Uanis(C04V) \\sim Ueq, Uanis(C04X) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C051) \\sim Ueq, Uanis(C056) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C05C) \\sim Ueq, Uanis(C05D) \\sim Ueq,
Uanis(C05E) \\sim Ueq, Uanis(C05G) \\sim Ueq, Uanis(C05I) \\sim Ueq,
Uanis(C05Q) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C83) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C96)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C95) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C95) = Uanis(C96) = Uanis(C82) = Uanis(C97)
Uanis(C95) = Uanis(C82) = Uanis(C97) = Uanis(C96) = Uanis(C50) = Uanis(C43) =
Uanis(C45)
Uanis(C43) = Uanis(C45) = Uanis(C50) = Uanis(C96) = Uanis(C97) = Uanis(C82) =
Uanis(C95)
5. Rigid body (RIGU) restrains
 C95
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C01Y(H01Y), C04E(H04E), C03C(H03C), C017(H017), C058(H058),
 C05I(H05I), C02R(H02R), C01V(H01V), C010(H010), C012(H012), C02N(H02N),
 C03O(H03O), C01O(H01O), C015(H015), C03Q(H03Q), C035(H035), C01B(H01B),
 C028(H028), C02G(H02G), C02E(H02E), C02A(H02A), C016(H016), C02Y(H02Y),
 C051(H051), C04L(H04L), C01L(H01L), C01I(H01I), C01K(H01K), C03P(H03P),
 C04G(H04G), C03U(H03U), C037(H037), C025(H025), C02U(H02U), C048(H048),
 C01J(H01J), C00U(H00U), C03F(H03F), C02L(H02L), C04R(H04R), C021(H021),
 C03W(H03W), C03Y(H03Y), C05Q(H05Q), C033(H033), C029(H029), C02W(H02W),
 C56(H56), C03B(H03B), C04V(H04V), C01Z(H01Z), C01D(H01D), C01G(H01G),
 C01C(H01C), C027(H027), C056(H056), C04K(H04K), C05G(H05G), C04O(H04O),
 C02B(H02B), C044(H044), C03S(H03S), C03H(H03H), C02M(H02M), C032(H032),
 C04A(H04A), C7(H7), C02X(H02X), C039(H039), C020(H020), C02F(H02F), C034(H034),
  C03X(H03X), C5(H5), C48(H48), C24(H24), C043(H043), C20(H20), C05D(H05D),
 C04X(H04X), C02P(H02P), C049(H049), C02K(H02K), C042(H042), C4(H4), C60(H60),
 C04F(H04F), C02Q(H02Q), C04B(H04B), C023(H023), C011(H011), C04H(H04H),
 C01U(H01U), C050(H050), C79(H79), C03E(H03G), C92(H92), C89(H89), C022(H022),
 C030(H030), C02T(H02T), C69(H69), C3(H3), C90(H90), C05C(H05C), C04Z(H04Z),
 C12(H12), C40(H40), C6(H6), C63(H63), C41(H41), C77(H77), C53(H53), C49(H49),
 C76(H76), C64(H64), C15(H15), C59(H59), C22(H22), C2(H2), C13(H13), C03M(H03M),
  C03R(H03R), C04U(H04U), C02S(H02S), C82(H82), C45(H45), C50(H50), C96(H96)
6.b Fitted hexagon refined as free rotating group:
 C00T(C01Y,C04E,C03C,C017,C014), C00W(C02D,C058,C05I,C02R,C01V), C00X(C010,
 C012,C02N,C03O,C01O), C015(C03Q,C05E,C035,C01B,C00V), C019(C028,C02G,C02E,C02A,
 C016), C01A(C02Y,C051,C04L,C01L,C01I), C01K(C038,C03P,C04G,C03U,C037),
 C01M(C01R,C025,C02U,C048,C01J), C01N(C00U,C03F,C02L,C04R,C021), C01Q(C03W,C03Y,
 C05Q,C033,C029), C01W(C02W,C56,C03B,C04V,C03D), C01Z(C00Z,C01D,C01G,C013,C01C),
  C027(C056,C04K,C05G,C04O,C036), C02B(C044,C03S,C03H,C01S,C02J), C02M(C032,
 C04A,C7,C02X,C03L), C03G(C039,C020,C00Y,C02F,C034), C03X(C5,C48,C24,C11,C87),
 C041(C043,C20,C05D,C04X,C02P), C049(C02K,C04D,C042,C4,C60), C04F(C02Q,C04B,
 C023,C011,C01H), C04H(C01T,C01U,C050,C79,C03E), C92(C89,C022,C030,C03J,C02T),
 C69(C3,C04N,C90,C05C,C04Z), C12(C40,C6,C63,C29,C41), C77(C53,C10,C49,C76,C64),
 C1(C15,C59,C22,C2,C13), C14(C32,C03M,C03R,C04U,C02S), C97(C82,C45,C43,C50,C96)
6.c Idealised Me refined as rotating group:
 C03A(H03A,H03D,H03E), C83(H83A,H83B,H83C), C36(H36A,H36B,H36C), C95(H95A,H95B,
 H95C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              54942
_shelx_fab_checksum              66876
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '8.4 cm'
_stoe_detector_size_y            '10.6 cm'
_stoe_evaluation_integration_a   6.0
_stoe_evaluation_integration_b   0.2
_stoe_evaluation_integration_ems 0.020
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 92.7
_stoe_evaluation_lana_dxs_max_order 3
_stoe_evaluation_lana_dys_max_order 3
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 141.1
_stoe_evaluation_lana_max_2theta_desired 141.1
_stoe_evaluation_lana_mean_redundancy 2.4
_stoe_evaluation_lana_number_refls_after_or 71860
_stoe_evaluation_lana_number_refls_outliers 6393
_stoe_evaluation_lana_number_refls_total 78253
_stoe_evaluation_lana_number_refls_unique 29881
_stoe_evaluation_lana_number_refls_written 71860
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
2Theta          14.7   29.7   44.7   59.7   74.7   89.7  104.7  119.7  134.7
<Resolution>    4.86   2.88   2.00   1.54   1.25   1.09   0.97   0.89   0.84
N(total)         384   1900   3838   4973  15074  16711  15935  13885   5553
<Redundancy>     1.6    1.8    1.8    1.6    3.1    2.9    2.6    2.3    1.8
Complet. [%%]    85.9   98.0   97.5   94.8   97.7   99.2   98.2   96.5   64.2
<I/sigma>       24.2   23.0   19.9    7.1    5.2    3.6    2.6    3.3    2.8
R(int)         0.043  0.044  0.052  0.098  0.071  0.084  0.112  0.089  0.106
;
_stoe_measurement_identifier     1
_stoe_measurement_max_exposure_per_frame '2.0 s'
_stoe_measurement_mean_exposure_per_frame '1.8 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '59 min'
_stoe_measurement_total_frame_number 1936
_stoe_measurement_total_run_number 37
_stoe_measurement_tube_power     '30.0 W'