Site-Specified Doping of Silver Atoms into Au25 Nanocluster as Directed by Ligand Binding Preference
Shi, Wan-Qi; Guan, Zong-Jie; Li, Jiao-Jiao; Han, Xu-Shuang; Wang, Quan-Ming; Chemical Science  (2022) –; doi:10.1039/D2SC00012A

data_1566613
_publ_section_title
;
 Site-Specified Doping of Silver Atoms into Au25 Nanocluster as Directed
 by Ligand Binding Preference
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00012A
_journal_year                    2022
_chemical_formula_moiety         'C227 H209 Ag6 Au19 O17 P6 S17, 2(B F4)'
_chemical_formula_sum            'C227 H209 Ag6 Au19 B2 F8 O17 P6 S17'
_chemical_formula_weight         8502.97
_chemical_name_systematic        Au19Ag6
_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     iterative
_audit_creation_date             2022-02-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                72.945(3)
_cell_angle_beta                 82.104(2)
_cell_angle_gamma                63.917(3)
_cell_formula_units_Z            2
_cell_length_a                   20.4536(6)
_cell_length_b                   20.7898(7)
_cell_length_c                   33.6586(9)
_cell_measurement_reflns_used    10064
_cell_measurement_temperature    172.98(10)
_cell_measurement_theta_max      60.9830
_cell_measurement_theta_min      3.5920
_cell_volume                     12289.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4273
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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   -100.00 -19.00   1.00    8.00    --  -41.81 -57.00 -90.00   81
  2  \w   -114.00 -29.00   1.00    8.00    --  -41.81 -57.00   0.00   85
  3  \w    -73.00  29.00   1.00    8.00    --  -41.81  77.00 120.00  102
  4  \w      7.00  34.00   1.00    8.00    --   41.81 -99.00-120.00   27
  5  \w     11.00 106.00   1.00   24.00    --   89.04 -95.00 -90.00   95
  6  \w     20.00 113.00   1.00   24.00    --   89.04 -45.00  60.00   93
  7  \w     66.00 161.00   1.00   24.00    --   89.04  61.00  60.00   95
  8  \w    112.00 146.00   1.00   24.00    --   89.04  77.00 -90.00   34
  9  \w    104.00 160.00   1.00   24.00    --   89.04  77.00   0.00   56
 10  \w     56.00 112.00   1.00   24.00    --   89.04-125.00 120.00   56
 11  \w     67.00  96.00   1.00   24.00    --   89.04-125.00  60.00   29
 12  \w     58.00 105.00   1.00   24.00    --   89.04 -95.00 150.00   47
 13  \w    103.00 165.00   1.00   24.00    --   89.04  77.00 -30.00   62
 14  \w     90.00 122.00   1.00   24.00    --   89.04 -77.00 120.00   32
 15  \w    104.00 142.00   1.00   24.00    --   89.04  77.00 120.00   38
 16  \w     16.00 115.00   1.00   24.00    --   89.04 -45.00 -90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0106165000
_diffrn_orient_matrix_UB_12      0.0665775000
_diffrn_orient_matrix_UB_13      0.0155915000
_diffrn_orient_matrix_UB_21      0.0586544000
_diffrn_orient_matrix_UB_22      0.0128694000
_diffrn_orient_matrix_UB_23      -0.0310135000
_diffrn_orient_matrix_UB_31      -0.0590305000
_diffrn_orient_matrix_UB_32      0.0520405000
_diffrn_orient_matrix_UB_33      -0.0329756000
_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  0.0992
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            77948
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        64.497
_diffrn_reflns_theta_max         64.497
_diffrn_reflns_theta_min         3.634
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    26.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_description       block
_exptl_crystal_F_000             7868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.255
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2266
_refine_ls_number_reflns         39715
_refine_ls_number_restraints     1743
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1163P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20393
_reflns_number_total             39715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00012a2.cif
_cod_data_source_block           3
_cod_database_code               1566613
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.502
_shelx_estimated_absorpt_t_min   0.176
_reflns_odcompleteness_completeness 97.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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
 O5-C57
 1.41 with sigma of 0.02
 C177_$2-C147_$1
 3.5 with sigma of 0.01
 H14A-C144
 3.134 with sigma of 0.01
 O7-C74
 1.41 with sigma of 0.02
 O5-C54
 1.41 with sigma of 0.02
 C177-O17
 1.4 with sigma of 0.02
 C144-O14
 1.4 with sigma of 0.02
 O17-C174
 1.4 with sigma of 0.02
 F199-F122
 2.38 with sigma of 0.02
 O2-C27
 1.41 with sigma of 0.02
 C24-O2
 1.41 with sigma of 0.02
 F81-F199
 2.38 with sigma of 0.02
 F1-F199
 2.38 with sigma of 0.02
 F81-F1
 2.38 with sigma of 0.02
 F81-F122
 2.38 with sigma of 0.02
 F122-F1
 2.38 with sigma of 0.02
 F199-B30 = F1-B30 = F81-B30 = F122-B30
 1.46 with sigma of 0.02
 C174-C177
 2.51 with sigma of 0.02
 C27-C24
 2.51 with sigma of 0.02
 F8-F7
 2.38 with sigma of 0.02
 F8-F5
 2.38 with sigma of 0.02
 F8-F2
 2.38 with sigma of 0.02
 F2-F5
 2.38 with sigma of 0.02
 F5-F7
 2.38 with sigma of 0.02
 F7-F2
 2.38 with sigma of 0.02
 F7-B53 = F5-B53 = F2-B53 = F8-B53
 1.46 with sigma of 0.02
 O4-C47
 1.41 with sigma of 0.02
 O3-C37
 1.41 with sigma of 0.02
 O12-C127
 1.41 with sigma of 0.02
 O10-C107
 1.41 with sigma of 0.02
 O13-C137
 1.41 with sigma of 0.02
 O13-C134
 1.41 with sigma of 0.02
 O12-C124
 1.41 with sigma of 0.02
 O11-C114
 1.41 with sigma of 0.02
 O11-C117
 1.41 with sigma of 0.02
 O1-C17
 1.41 with sigma of 0.02
 C104-O10
 1.41 with sigma of 0.02
 C97-O9
 1.41 with sigma of 0.02
 C34-O3
 1.41 with sigma of 0.02
 C14-O1
 1.41 with sigma of 0.02
 C44-O4
 1.41 with sigma of 0.02
 O7-C77
 1.41 with sigma of 0.02
 C164-O16
 1.41 with sigma of 0.02
 O9-C94
 1.41 with sigma of 0.02
 O16-C167
 1.41 with sigma of 0.02
 O15-C154
 1.41 with sigma of 0.02
 O15-C157
 1.41 with sigma of 0.02
 O6-C64
 1.41 with sigma of 0.02
 O8-C84
 1.41 with sigma of 0.02
 O8-C87
 1.41 with sigma of 0.02
 O6-C67
 1.41 with sigma of 0.02
 H11A-C114
 3.19 with sigma of 0.02
 H13A-C134
 3.19 with sigma of 0.02
 H17D-C174
 3.265 with sigma of 0.01
 O14-C144
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Au16 \\sim S14 \\sim O14 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145
\\sim C146 \\sim C147: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au8 \\sim S17 \\sim O17 \\sim C171 \\sim C172 \\sim C173 \\sim C174 \\sim C175
\\sim C176 \\sim C177: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au9 \\sim S2 \\sim O2 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim
C26 \\sim C27: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Au18 \\sim P4 \\sim C401 \\sim C402 \\sim C403 \\sim C404 \\sim C405 \\sim C406
\\sim C407 \\sim C408 \\sim C409 \\sim C410 \\sim C411 \\sim C412 \\sim C413
\\sim C414 \\sim C415 \\sim C416 \\sim C417 \\sim C418: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Au11 \\sim P1 \\sim C111 \\sim C112: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Au10 \\sim P6 \\sim C601 \\sim C602 \\sim C603 \\sim C604 \\sim C605 \\sim C606
\\sim C607 \\sim C608 \\sim C609 \\sim C610 \\sim C611 \\sim C612 \\sim C613
\\sim C614 \\sim C615 \\sim C616 \\sim C617 \\sim C618: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Au14 \\sim P2 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206
\\sim C207 \\sim C212 \\sim C211 \\sim C210 \\sim C209 \\sim C208 \\sim C213
\\sim C214 \\sim C215 \\sim C216 \\sim C217 \\sim C218: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Ag1 \\sim Ag2 \\sim S9 \\sim O9 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim
C95 \\sim C96 \\sim C97: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au13 \\sim S8 \\sim O8 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim
C86 \\sim C87: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Au2 \\sim S6 \\sim O6 \\sim C61 \\sim C66 \\sim C65 \\sim C64 \\sim C63 \\sim
C62 \\sim C67: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Au5 \\sim S13 \\sim O13 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135
\\sim C136 \\sim C137: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au18 \\sim S11 \\sim O11 \\sim C111 \\sim C116 \\sim C115 \\sim C114 \\sim C113
\\sim C112 \\sim C117: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au17 \\sim S12 \\sim O12 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au3 \\sim S10 \\sim O10 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105
\\sim C106 \\sim C107: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au6 \\sim S16 \\sim O16 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165
\\sim C166 \\sim C167: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au12 \\sim S3 \\sim O3 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Au16 \\sim S15 \\sim O15 \\sim C151 \\sim C156 \\sim C155 \\sim C154 \\sim C153
\\sim C152 \\sim C157: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au4 \\sim S4 \\sim O4 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim
C46 \\sim C47: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Ag4 \\sim S1 \\sim O1 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Au19 \\sim P5 \\sim C501 \\sim C502 \\sim C503 \\sim C504 \\sim C505 \\sim C506
\\sim C507 \\sim C512 \\sim C511 \\sim C510 \\sim C509 \\sim C508 \\sim C513
\\sim C514 \\sim C515 \\sim C516 \\sim C517 \\sim C518: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Au11 \\sim P1 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1A
\\sim C1F \\sim C1E \\sim C1D \\sim C1C \\sim C1B \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C18 \\sim C19: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
F1 \\sim F81 \\sim F122 \\sim F199 \\sim B30: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
F2 \\sim F5 \\sim F7 \\sim F8 \\sim B53: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C317 \\sim Au15 \\sim P3 \\sim C301 \\sim C302 \\sim C303 \\sim C304 \\sim C305
\\sim C306 \\sim C307 \\sim C310 \\sim C311 \\sim C312 \\sim C313 \\sim C318
\\sim C316 \\sim C315 \\sim C314 \\sim C309 \\sim C308: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
S5 \\sim O5 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C51 \\sim
C57 \\sim Au12 \\sim Au13: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C77 \\sim O7 \\sim C74 \\sim C75 \\sim C76 \\sim C71 \\sim C72 \\sim C73 \\sim
S7 \\sim Ag3 \\sim Au8: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C1F(H1F), C1E(H1E), C1D(H1D),
 C1C(H1C), C1B(H1B), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18), C12(H12),
 C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26), C32(H32),
  C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45), C46(H46),
 C52(H52), C53(H53), C55(H55), C56(H56), C66(H66), C65(H65), C63(H63), C62(H62),
  C72(H72), C73(H73), C75(H75), C76(H76), C82(H82), C83(H83), C85(H85),
 C86(H86), C92(H92), C93(H93), C95(H95), C96(H96), C102(H102), C103(H103),
 C105(H105), C106(H106), C116(H116), C115(H115), C113(H113), C112(H112),
 C122(H122), C123(H123), C125(H125), C126(H126), C132(H132), C133(H133),
 C135(H135), C136(H136), C142(H142), C143(H143), C145(H145), C146(H146),
 C156(H156), C155(H155), C153(H153), C152(H152), C162(H162), C163(H163),
 C165(H165), C166(H166), C172(H172), C173(H173), C175(H175), C176(H176),
 C202(H202), C203(H203), C204(H204), C205(H205), C206(H206), C212(H212),
 C211(H211), C210(H210), C209(H209), C208(H208), C214(H214), C215(H215),
 C216(H216), C217(H217), C218(H218), C306(H306), C305(H305), C304(H304),
 C303(H303), C302(H302), C312(H312), C311(H311), C310(H310), C309(H309),
 C308(H308), C318(H318), C317(H317), C316(H316), C315(H315), C314(H314),
 C402(H402), C403(H403), C404(H404), C405(H405), C406(H406), C408(H408),
 C409(H409), C410(H410), C411(H411), C412(H412), C414(H414), C415(H415),
 C416(H416), C417(H417), C418(H418), C502(H502), C503(H503), C504(H504),
 C505(H505), C506(H506), C512(H512), C511(H511), C510(H510), C509(H509),
 C508(H508), C514(H514), C515(H515), C516(H516), C517(H517), C518(H518),
 C602(H602), C603(H603), C604(H604), C605(H605), C606(H606), C608(H608),
 C609(H609), C610(H610), C611(H611), C612(H612), C614(H614), C615(H615),
 C616(H616), C617(H617), C618(H618)
4.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C1A(C1F,C1E,C1D,C1C,C1B), C7(C8,C9,C10,C18,C19), C11(C12,
 C13,C14,C15,C16), C21(C22,C23,C24,C25,C26), C31(C32,C33,C34,C35,C36), C41(C42,
 C43,C44,C45,C46), C52(C53,C54,C55,C56,C51), C61(C66,C65,C64,C63,C62), C72(C73,
 C74,C75,C76,C71), C81(C82,C83,C84,C85,C86), C91(C92,C93,C94,C95,C96),
 C101(C102,C103,C104,C105,C106), C111(C116,C115,C114,C113,C112), C121(C122,C123,
 C124,C125,C126), C131(C132,C133,C134,C135,C136), C141(C142,C143,C144,C145,
 C146), C151(C156,C155,C154,C153,C152), C161(C162,C163,C164,C165,C166),
 C171(C172,C173,C174,C175,C176), C201(C202,C203,C204,C205,C206), C207(C212,C211,
 C210,C209,C208), C213(C214,C215,C216,C217,C218), C301(C306,C305,C304,C303,
 C302), C307(C312,C311,C310,C309,C308), C313(C318,C317,C316,C315,C314),
 C401(C402,C403,C404,C405,C406), C407(C408,C409,C410,C411,C412), C413(C414,C415,
 C416,C417,C418), C501(C502,C503,C504,C505,C506), C507(C512,C511,C510,C509,
 C508), C513(C514,C515,C516,C517,C518), C601(C602,C603,C604,C605,C606),
 C607(C608,C609,C610,C611,C612), C613(C614,C615,C616,C617,C618)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C77(H77A,H77B,H77C), C87(H87A,
 H87B,H87C), C97(H97A,H97B,H97C), C107(H10A,H10B,H10C), C117(H11A,H11B,H11C),
 C127(H12A,H12B,H12C), C137(H13A,H13B,H13C), C147(H14A,H14B,H14C), C157(H15A,
 H15B,H15C), C167(H16A,H16B,H16C), C177(H17D,H17E,H17F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              91882
_shelx_hkl_checksum              10548
_shelx_fab_checksum              34680
_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 3.462
_oxdiff_exptl_absorpt_empirical_full_min 0.596