Probing the surface-active sites of metal nanoclusters with atomic precision: a case study of Au<sub>5</sub>Ag<sub>11</sub>.
Cao, Yaoyao; Xu, Ying; Shen, Honglei; Pan, Peiyao; Zou, Xuejuan; Kang, Xi; Zhu, Manzhou; Nanoscale 15 (2023) 13784–13789; doi:10.1039/d3nr03288d

data_1569671
_publ_section_title
;
 Probing the surface-active sites of metal nanoclusters with atomic
 precision: a case study of Au<sub>5</sub>Ag<sub>11</sub>.
;
_journal_issue                   33
_journal_name_full               Nanoscale
_journal_page_first              13784
_journal_page_last               13789
_journal_paper_doi               10.1039/d3nr03288d
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C127.655 H110.725 Ag11 Au5 Cl5.345 O2 P4 S8'
_chemical_formula_sum            'C127.65 H110.72 Ag11 Au5 Cl5.35 O2 P4 S8'
_chemical_formula_weight         4417.98
_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             2023-05-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.071(9)
_cell_angle_beta                 83.398(9)
_cell_angle_gamma                78.741(10)
_cell_formula_units_Z            2
_cell_length_a                   15.839(2)
_cell_length_b                   21.943(3)
_cell_length_c                   23.474(2)
_cell_measurement_reflns_used    59041
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.71
_cell_measurement_theta_min      4.81
_cell_volume                     7945.0(17)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)'
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      '2201 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  0.0618
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66857
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         5.730
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    21.536
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4354
_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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4167
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.704
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         24655
_refine_ls_number_restraints     1633
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15236
_reflns_number_total             24655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr03288d2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1569669--1569671.cif.'
_cod_original_cell_volume        7944.8(16)
_cod_database_code               1569671
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.314
_shelx_estimated_absorpt_t_min   0.182
_olex2_refinement_description
;
1. Shared sites
{Cl1A, C1B}
{Cl2A, C2B}
{C4B, Cl4A}
{C, Cl}
{Cl7A, C7B}
{C1, Cl1}
{C2, Cl2}
{Cl3A, C3B}
{Cl5A, C5B}
{C6B, Cl6A}
{C8B, Cl8A}
{Cl3, C3}
{C0, Cl6}
{C4, Cl4}
{Cl5, C5}
{Cl9A, C9B}
2. Restrained distances
 H2B-Ag0C
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C \\sim C5B \\sim C6B \\sim
C7B \\sim C01A \\sim C01C \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim
C01I \\sim C01K \\sim C01L \\sim C01M \\sim C01O \\sim C01P \\sim C01Q \\sim
C8B \\sim C01S \\sim C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Z \\sim
C020 \\sim C021 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim
C027 \\sim C4 \\sim C02A \\sim C02B \\sim C02C \\sim C5 \\sim C02E \\sim C02F
\\sim C02G \\sim C02H \\sim C02I \\sim C02K \\sim C02L \\sim C02O \\sim C02P
\\sim C02Q \\sim C02R \\sim C04A \\sim C03L \\sim C03Y \\sim C028 \\sim C02N
\\sim C02S \\sim C02T \\sim C02U \\sim C02V \\sim C02W \\sim C02X \\sim C02Y
\\sim C02Z \\sim C0 \\sim C031 \\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 C03H \\sim C03I \\sim C03J \\sim C03K
\\sim C03M \\sim C03N \\sim C3 \\sim C9B \\sim C03Q \\sim C03R \\sim C03S \\sim
C03T \\sim C03U \\sim C03V \\sim C03W \\sim C03X \\sim C03Z \\sim C040 \\sim
C041 \\sim C042 \\sim C044 \\sim C045 \\sim C046 \\sim C047 \\sim C049 \\sim
C04B \\sim C04C \\sim C04D \\sim C04E \\sim C1 \\sim C04G \\sim C04I \\sim C04J
\\sim C04K \\sim C04L \\sim C04N \\sim C04O \\sim C04U \\sim C050 \\sim C110
\\sim C167 \\sim C054 \\sim C04P \\sim C04R \\sim C04S \\sim C04T \\sim C04V
\\sim C04Y \\sim C73 \\sim C58 \\sim C04W \\sim C122 \\sim C04Q \\sim C048:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C2) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B)
\\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C) \\sim Ueq, Uanis(C5B) \\sim Ueq,
Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01C)
\\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C01S)
\\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C02B)
\\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(C04A) \\sim Ueq, Uanis(C03L) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C031)
\\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(C03H) \\sim Ueq,
Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq,
Uanis(C03M) \\sim Ueq, Uanis(C03N) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C9B)
\\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03S) \\sim Ueq,
Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03V) \\sim Ueq,
Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(C040) \\sim Ueq, Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq,
Uanis(C047) \\sim Ueq, Uanis(C049) \\sim Ueq, Uanis(C04B) \\sim Ueq,
Uanis(C04C) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C04J) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C04N) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C04U) \\sim Ueq, Uanis(C050) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C054) \\sim Ueq,
Uanis(C04P) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C04S) \\sim Ueq,
Uanis(C04T) \\sim Ueq, Uanis(C04V) \\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C04Q) \\sim Ueq, Uanis(C048) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl3A) = Uanis(C3B)
Uanis(Cl1A) = Uanis(C1B)
Uanis(Cl2A) = Uanis(C2B)
Uanis(C4B) = Uanis(Cl4A)
Uanis(C) = Uanis(Cl)
Uanis(Cl7A) = Uanis(C7B)
Uanis(C1) = Uanis(Cl1)
Uanis(C2) = Uanis(Cl2)
Uanis(Cl5A) = Uanis(C5B)
Uanis(C6B) = Uanis(Cl6A)
Uanis(C8B) = Uanis(Cl8A)
Uanis(Cl3) = Uanis(C3)
Uanis(C0) = Uanis(Cl6)
Uanis(C4) = Uanis(Cl4)
Uanis(Cl5) = Uanis(C5)
Uanis(Cl9A) = Uanis(C9B)
4. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(Cl1A)=FVAR(1)
 Sof(C2B)=Sof(H2BB)=Sof(H2BC)=1-FVAR(2)
 Sof(Cl2A)=FVAR(2)
 Sof(Cl4A)=1-FVAR(3)
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=FVAR(3)
 Sof(Cl)=1-FVAR(4)
 Sof(C)=Sof(HA)=Sof(HB)=Sof(HC)=FVAR(4)
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=1-FVAR(5)
 Sof(Cl7A)=FVAR(5)
 Sof(Cl1)=1-FVAR(6)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(6)
 Sof(Cl2)=1-FVAR(7)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(7)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=1-FVAR(8)
 Sof(Cl3A)=FVAR(8)
 Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=1-FVAR(9)
 Sof(Cl5A)=FVAR(9)
 Sof(Cl6A)=1-FVAR(10)
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=FVAR(10)
 Sof(Cl8A)=1-FVAR(11)
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(12)
 Sof(Cl3)=FVAR(12)
 Sof(Cl6)=1-FVAR(13)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=FVAR(13)
 Sof(Cl4)=1-FVAR(14)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(14)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(15)
 Sof(Cl5)=FVAR(15)
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=1-FVAR(16)
 Sof(Cl9A)=FVAR(16)
 Fixed Sof: H2BA(0.5) C73(0.5) C58(0.5) C04W(0.5) H04W(0.5) C122(0.5)
 H122(0.5) C04Q(0.5) H04Q(0.5) C048(0.5)
 Fixed U33: C3B(0.092) Cl3A(0.092)
5.a Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01I(H01I), C01L(H01L), C01Q(H01Q), C01S(H01S), C01V(H01V),
 C01W(H01W), C01Z(H01Z), C020(H020), C024(H024), C027(H027), C02A(H02A),
 C02C(H02C), C02E(H02E), C02F(H02F), C02H(H02H), C02I(H02I), C02K(H02K),
 C02L(H02L), C02P(H02P), C02Q(H02Q), C03L(H03L), C03Y(H03Y), C028(H028),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z),
 C031(H031), C032(H032), C033(H033), C038(H038), C039(H039), C03A(H03A),
 C03C(H03C), C03D(H03D), C03F(H03F), C03H(H03H), C03I(H03I), C03J(H03J),
 C03K(H03K), C03M(H03M), C03Q(H03Q), C03R(H03R), C03S(H03S), C03U(H03U),
 C03V(H03V), C03X(H03X), C03Z(H03Z), C040(H040), C041(H041), C042(H042),
 C044(H044), C046(H046), C047(H047), C049(H049), C04B(H04B), C04C(H04C),
 C04D(H04D), C04E(H04E), C04G(H04G), C04I(H04I), C04J(H04J), C04K(H04K),
 C04L(H04L), C04N(H04N), C050(H050), C110(H110), C167(H167), C04P(H04P),
 C04R(H04R), C04S(H04S), C04T(H04T), C04V(H04V), C04Y(H04Y), C04W(H04W),
 C122(H122), C04Q(H04Q)
5.b Fitted hexagon refined as free rotating group:
 C02R(C04A,C03L,C03Y,C028,C02N), C04O(C04U,C050,C110,C167,C054), C73(C58,C04W,
 C122,C04Q,C048)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,
 H3BC), C4B(H4BA,H4BB,H4BC), C(HA,HB,HC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,
 H6BC), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C4(H4A,H4B,H4C), C5(H5A,H5B,
 H5C), C0(H0A,H0B,H0C), C3(H3A,H3B,H3C), C9B(H9BA,H9BB,H9BC), C1(H1A,H1B,H1C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              76254
_shelx_fab_checksum              3019
_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   5.5
_stoe_evaluation_integration_b   -0.7
_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 93.5
_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 140.3
_stoe_evaluation_lana_max_2theta_desired 140.3
_stoe_evaluation_lana_mean_redundancy 2.6
_stoe_evaluation_lana_number_refls_after_or 73717
_stoe_evaluation_lana_number_refls_outliers 7136
_stoe_evaluation_lana_number_refls_total 80853
_stoe_evaluation_lana_number_refls_unique 28219
_stoe_evaluation_lana_number_refls_written 73717
_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          18.3   32.7   47.1   61.5   75.9   90.3  104.7  119.1  133.5
<Resolution>    4.33   2.66   1.91   1.50   1.24   1.09   0.97   0.90   0.85
N(total)         841   2821   4922   6118  16455  15534  14982  12767   6413
<Redundancy>     2.0    2.2    2.1    1.9    3.7    3.0    2.8    2.4    1.9
Complet. [%%]    96.1   98.9   98.6   95.5   98.3   98.3   97.8   96.1   70.8
<I/sigma>       22.1   23.6   14.6    6.6    4.6    3.2    2.3    2.7    1.9
R(int)         0.037  0.034  0.038  0.067  0.068  0.088  0.124  0.112  0.166
;
_stoe_measurement_identifier     1
_stoe_measurement_max_exposure_per_frame '1.0 s'
_stoe_measurement_mean_exposure_per_frame '1.0 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '35 min'
_stoe_measurement_total_frame_number 2094
_stoe_measurement_total_run_number 36
_stoe_measurement_tube_power     '30.0 W'