Insights into the effect of surface coordination on the structure and properties of Au<sub>13</sub>Cu<sub>2</sub> nanoclusters.
Zhou, Chuanjun; Li, Hao; Song, Yongbo; Ke, Feng; Xu, Wen Wu; Zhu, Manzhou; Nanoscale 11 (2019) 19393–19397; doi:10.1039/c9nr04457d

data_1552102
_publ_section_title
;
 Insights into the effect of surface coordination on the structure and
 properties of Au<sub>13</sub>Cu<sub>2</sub> nanoclusters.
;
_journal_issue                   41
_journal_name_full               Nanoscale
_journal_page_first              19393
_journal_page_last               19397
_journal_paper_doi               10.1039/c9nr04457d
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C156 H144 Au13 Cu2 P6 S6, F6 Sb'
_chemical_formula_sum            'C156 H144 Au13 Cu2 F6 P6 S6 Sb'
_chemical_formula_weight         5320.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2565(18)
_cell_length_b                   26.289(3)
_cell_length_c                   19.280(2)
_cell_measurement_reflns_used    8317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.34
_cell_volume                     8711.8(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.250
_diffrn_reflns_theta_min         1.313
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.464
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1518 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.7294.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.543
_refine_diff_density_min         -3.469
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         17904
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0684P)^2^+82.9915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11334
_reflns_number_total             17904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr04457d2.cif
_cod_data_source_block           20190113a_0m
_cod_depositor_comments          'Adding full bibliography for 1552102.cif.'
_cod_original_cell_volume        8711.5(16)
_cod_database_code               1552102
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Sb00-F31 = Sb00-F34 = Sb00-F32 = Sb00-F27 = Sb00-F30 = Sb00-F26
 1.9 with sigma of 0.01
 F32-F31
 2.6 with sigma of 0.01
 F27-F32
 2.6 with sigma of 0.01
 F26-F31
 2.6 with sigma of 0.01
3. Rigid bond restraints
 Sb00
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C6AA) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C4BA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq,
Uanis(C1AA) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq,
Uanis(C9AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C7BA) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: Sb00(0.5) F26(0.5) F27(0.5) F30(0.5) F31(0.5) F32(0.5) F34(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C19(H19A,H19B), C32(H32A,H32B), C49(H49A,H49B), C58(H58A,H58B),
 C6BA(H6BA,H6BB)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C6AA(H6AA), C5BA(H5BA),
 C4BA(H4BA), C4AA(H4AA), C5AA(H5AA), C0BA(H0BA), C2AA(H2AA), C1BA(H1BA),
 C1AA(H1AA), C3BA(H3BA), C2BA(H2BA), C9AA(H9AA), C8AA(H8AA), C7BA(H7BA),
 C0AA(H0AA), C3AA(H3AA), C7AA(H7AA)
;
_shelx_res_checksum              28710
_shelx_fab_checksum              61085
_olex2_submission_special_instructions 'No special instructions were received'