Size disproportionation among nanocluster transformations.
Zhu, Chen; Lu, Luyao; Li, Fei; Kang, Xi; Zhu, Manzhou; Chemical science 15 (2024) 16637–16644; doi:10.1039/d4sc04884a

data_1572630
_publ_section_title
;
 Size disproportionation among nanocluster transformations.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16637
_journal_page_last               16644
_journal_paper_doi               10.1039/d4sc04884a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'2(C336 H225 Ag24 Au2 Cu17 F90 P7 S30), C192 H138 Ag8 Cl1 Cu6 F36 P6 S12'
_chemical_formula_sum            'C864 H588 Ag56 Au4 Cl Cu40 F216 P20 S72'
_chemical_formula_weight         27406.67
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-12 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   34.523(4)
_cell_length_b                   34.523(4)
_cell_length_c                   82.326(9)
_cell_measurement_reflns_used    2711
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.22
_cell_measurement_theta_min      1.92
_cell_volume                     84974(17)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      '546 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  0.0867
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            61390
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         4.116
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.485
_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 blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             39879
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1711
_refine_ls_number_reflns         29216
_refine_ls_number_restraints     2174
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0954
_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^)+(0.1982P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2882
_refine_ls_wR_factor_ref         0.3291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14759
_reflns_number_total             29216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04884a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1572629--1572632.cif.'
_cod_original_cell_volume        84971(21)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1572630
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.393
_shelx_estimated_absorpt_t_min   0.393
_olex2_refinement_description
;
1. Restrained distances
 C8-C054
 1.51 with sigma of 0.01
 C8-F
 1.35 with sigma of 0.01
 C048-C040
 1.65 with sigma of 0.01
 F04L-F056
 1.9 with sigma of 0.01
 F046-F056
 2 with sigma of 0.01
 C04H-C38
 1.65 with sigma of 0.01
 F046-C38
 1.1 with sigma of 0.01
 C123-C89
 1.518 with sigma of 0.01
 F5-F3
 1.9 with sigma of 0.01
 C89-F3
 1.3 with sigma of 0.01
 C89-F5
 1.3 with sigma of 0.01
 F28-C89
 1.3 with sigma of 0.01
 C225-C40
 1.55 with sigma of 0.01
 C40-F4B
 1.3 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C01A \\sim C02J \\sim C03N \\sim C02F \\sim C02X \\sim C01D \\sim C01B \\sim
C01R \\sim C029 \\sim C02A \\sim C01M \\sim C019 \\sim C01C \\sim C01F \\sim
C024 \\sim C01G \\sim C02E \\sim C033 \\sim C02T \\sim C01H \\sim C01Q \\sim
C01U \\sim C02N \\sim C031 \\sim C025 \\sim C01V \\sim C01E \\sim C01Z \\sim
C020 \\sim C028 \\sim C02G \\sim C01X \\sim C02K \\sim C02S \\sim C022 \\sim
C01J \\sim C02L \\sim C03Z \\sim C03G \\sim C034 \\sim C02P \\sim C02O \\sim
C02Q \\sim C01O \\sim C01K \\sim C02C \\sim C01Y \\sim C02H \\sim C02R \\sim
C02V \\sim C04S \\sim C053 \\sim C03V \\sim C04R \\sim C04Y \\sim C02W \\sim
C032 \\sim C037 \\sim C04E \\sim C03L \\sim C048 \\sim C043 \\sim C03P \\sim
C038 \\sim C039 \\sim C04C \\sim C057 \\sim C041 \\sim C03B \\sim C04O \\sim
C03D \\sim C04D \\sim C05I \\sim C155 \\sim C63 \\sim C051 \\sim C03J \\sim
C03M \\sim C030 \\sim C02D \\sim C023 \\sim C03H \\sim C03K \\sim C01I \\sim
C018 \\sim C017 \\sim C016 \\sim C027 \\sim C03Q \\sim C03R \\sim C123 \\sim
C157 \\sim C04X \\sim C036 \\sim C044 \\sim C040 \\sim C042 \\sim C04H \\sim
C03T \\sim C049 \\sim C02U \\sim C03S \\sim C04B \\sim C04K \\sim C054 \\sim
C052 \\sim C04W \\sim C045 \\sim C04T \\sim C05M \\sim C225 \\sim C104 \\sim
C05E \\sim C04N \\sim C05Q \\sim C04Z \\sim C27 \\sim C192 \\sim C1 \\sim C2
\\sim C50 \\sim C05C \\sim C02Z \\sim C03E \\sim C05L \\sim C134 \\sim C34
\\sim C9 \\sim C38 \\sim C40 \\sim C8 \\sim C39 \\sim C21 \\sim C45 \\sim C42
\\sim C25 \\sim C36 \\sim C32 \\sim C35 \\sim C4 \\sim C3 \\sim C15 \\sim C33:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C89 \\sim F3 \\sim F5 \\sim F28: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F013 \\sim F014 \\sim F015 \\sim F01L \\sim F01N \\sim F01P \\sim F01S \\sim
F01T \\sim F01W \\sim F021 \\sim F026 \\sim F02B \\sim F02I \\sim F02M \\sim
F02Y \\sim F035 \\sim F03A \\sim F03C \\sim F03F \\sim F03O \\sim F03W \\sim
F046 \\sim F047 \\sim F04G \\sim F04L \\sim F04M \\sim F056 \\sim F7 \\sim F
\\sim F161 \\sim F3 \\sim F5 \\sim F28 \\sim F16 \\sim F23 \\sim F79 \\sim F2
\\sim F24 \\sim F29 \\sim F4B \\sim F1B \\sim F13 \\sim F1A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C01A) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C029) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01E) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C02H) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C04S) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C04Y) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C032) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C03L) \\sim Ueq,
Uanis(C048) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C04C) \\sim Ueq,
Uanis(C057) \\sim Ueq, Uanis(C041) \\sim Ueq, Uanis(C03B) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C04D) \\sim Ueq,
Uanis(C05I) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C051)
\\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C02D) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C04X) \\sim Ueq, Uanis(C036) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C04H) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C04B) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C054) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C04W) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C04T) \\sim Ueq,
Uanis(C05M) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C05E) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C05Q) \\sim Ueq,
Uanis(C04Z) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C05C) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C05L) \\sim Ueq,
Uanis(C134) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C33)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(C89)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F013) \\sim Ueq, Uanis(F014) \\sim Ueq, Uanis(F015) \\sim Ueq,
Uanis(F01L) \\sim Ueq, Uanis(F01N) \\sim Ueq, Uanis(F01P) \\sim Ueq,
Uanis(F01S) \\sim Ueq, Uanis(F01T) \\sim Ueq, Uanis(F01W) \\sim Ueq,
Uanis(F021) \\sim Ueq, Uanis(F026) \\sim Ueq, Uanis(F02B) \\sim Ueq,
Uanis(F02I) \\sim Ueq, Uanis(F02M) \\sim Ueq, Uanis(F02Y) \\sim Ueq,
Uanis(F035) \\sim Ueq, Uanis(F03A) \\sim Ueq, Uanis(F03C) \\sim Ueq,
Uanis(F03F) \\sim Ueq, Uanis(F03O) \\sim Ueq, Uanis(F03W) \\sim Ueq,
Uanis(F046) \\sim Ueq, Uanis(F047) \\sim Ueq, Uanis(F04G) \\sim Ueq,
Uanis(F04L) \\sim Ueq, Uanis(F04M) \\sim Ueq, Uanis(F056) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F) \\sim Ueq, Uanis(F161) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F79) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F24) \\sim Ueq,
Uanis(F29) \\sim Ueq, Uanis(F4B) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Rigid body (RIGU) restrains
 C89
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(F1B)=1-FVAR(1)
 Sof(F1A)=FVAR(1)
 Fixed Sof: F01L(0.7) F01W(0.5) F03F(0.5) F046(0.6) F04L(0.45) F056(0.6)
 F16(0.4) F23(0.55) F79(0.4) F2(0.5) F24(0.3) F29(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C02J(H02J), C03N(H03N), C02F(H02F), C02X(H02X), C01D(H01D), C01B(H01B),
 C029(H029), C02A(H02A), C019(H019), C024(H024), C01G(H01G), C033(H033),
 C02T(H02T), C01U(H01U), C02N(H02N), C031(H031), C025(H025), C01E(H01E),
 C020(H020), C01Q(H01Q), C02W(H02W), C028(H028), C02G(H02G), C01X(H01X),
 C02S(H02S), C022(H022), C02L(H02L), C03Z(H03Z), C03G(H03G), C034(H034),
 C02O(H02O), C02Q(H02Q), C01K(H01K), C02C(H02C), C01Y(H01Y), C02H(H02H),
 C04S(H04S), C053(H053), C03V(H03V), C04R(H04R), C04Y(H04Y), C04E(H04E),
 C03L(H03L), C043(H043), C03P(H03P), C039(H039), C057(H057), C041(H041),
 C04O(H04O), C04D(H04D), C05I(H05I), C155(H155), C63(H63), C051(H051),
 C03J(H03J), C030(H030), C02D(H02D), C03H(H03H), C03K(H03K), C018(H018),
 C017(H017), C027(H027), C03R(H03R), C157(H157), C04X(H04X), C044(H044),
 C042(H042), C03T(H03T), C049(H049), C03S(H03S), C04K(H04K), C052(H052),
 C04W(H04W), C04T(H04T), C05M(H05M), C104(H104), C05E(H05E), C05Q(H05Q),
 C27(H27), C192(H192), C1(H1), C2(H2), C50(H50), C05C(H05C), C03E(H03E),
 C05L(H05L), C134(H134), C34(H34), C39(H39), C45(H45), C42(H42), C25(H25),
 C36(H36), C32(H32), C35(H35), C4(H4), C15(H15), C33(H33)
5.b Fitted hexagon refined as free rotating group:
 C01A(C02J,C03N,C02F,C02X,C01D), C01B(C01R,C029,C02A,C01M,C019), C01F(C024,
 C01G,C02E,C033,C02T), C01U(C02N,C031,C025,C01V,C01E), C020(C01C,C01Q,C02W,C01Z,
 C028), C02G(C01X,C02K,C02S,C022,C01J), C02L(C03Z,C03G,C034,C02P,C02O),
 C02Q(C01O,C01K,C02C,C01Y,C02H), C02V(C04S,C053,C03V,C04R,C04Y), C037(C04E,C03L,
 C048,C043,C03P), C039(C04C,C057,C041,C03B,C04O), C03D(C04D,C05I,C155,C63,C051),
  C03J(C03M,C030,C02D,C023,C03H), C03K(C01I,C018,C017,C016,C027), C03R(C123,
 C157,C04X,C036,C044), C042(C04H,C03T,C049,C02U,C03S), C04K(C054,C052,C04W,C045,
 C04T), C05M(C225,C104,C05E,C04N,C05Q), C04Z(C27,C192,C1,C2,C50), C05C(C02Z,
 C03E,C05L,C134,C34), C39(C21,C45,C42,C25,C36), C32(C35,C4,C3,C15,C33)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              53215
_shelx_hkl_checksum              13752
_shelx_fab_checksum              61409
_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   -0.6
_stoe_evaluation_integration_ems 0.010
_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 93.1
_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 140.9
_stoe_evaluation_lana_max_2theta_desired 140.9
_stoe_evaluation_lana_mean_redundancy 2.0
_stoe_evaluation_lana_number_refls_after_or 68898
_stoe_evaluation_lana_number_refls_outliers 6933
_stoe_evaluation_lana_number_refls_total 75831
_stoe_evaluation_lana_number_refls_unique 33626
_stoe_evaluation_lana_number_refls_written 68898
_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 -3
_stoe_evaluation_lana_table
;
2Theta          15.3   30.1   44.9   59.7   74.5   89.3  104.1  118.9  133.7
<Resolution>    4.77   2.84   2.00   1.54   1.26   1.10   0.98   0.90   0.85
N(total)         497   2159   4137   5313  14765  15014  14494  12575   6877
<Redundancy>     1.7    1.8    1.7    1.5    2.6    2.4    2.2    1.9    1.7
Complet. [%%]    81.5   96.8   96.9   92.8   97.5   98.4   98.4   97.2   71.1
<I/sigma>       53.5   45.7   30.0    9.6    5.2    2.2    1.3    1.0    0.6
R(int)         0.043  0.038  0.043  0.071  0.083  0.195  0.292  0.349  0.480
;
_stoe_measurement_identifier     1
_stoe_measurement_max_exposure_per_frame '25.0 s'
_stoe_measurement_mean_exposure_per_frame '20.2 s'
_stoe_measurement_min_exposure_per_frame '3.0 s'
_stoe_measurement_total_exposure_time '3.1 h'
_stoe_measurement_total_frame_number 546
_stoe_measurement_total_run_number 13
_stoe_measurement_tube_power     '30.0 W'