[AuAg26(SR)18S]− Nanocluster: Open Shell Structure and High Faradaic Efficiency in Electrochemical Reduction of CO2 to CO
Lin, Xinzhang; Ma, Weiguang; Sun, Keju; Sun, Bo; Fu, Xuemei; Ren, Xiuqing; Liu, Chao; Huang, Jiahui; The Journal of Physical Chemistry Letters  (2020) 552–557; doi:10.1021/acs.jpclett.0c03416

data_8000470
_publ_section_title
;
 [AuAg26(SR)18S]&#x2212; Nanocluster: Open Shell Structure and High
 Faradaic Efficiency in Electrochemical Reduction of CO2 to CO
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              552
_journal_page_last               557
_journal_paper_doi               10.1021/acs.jpclett.0c03416
_journal_year                    2020
_chemical_formula_moiety         'C180 H270 Ag26 Au S19'
_chemical_formula_sum            'C180 H270 Ag26 Au S19'
_chemical_formula_weight         6044.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.891(6)
_cell_length_b                   17.628(4)
_cell_length_c                   39.727(8)
_cell_measurement_reflns_used    118887
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.314
_cell_measurement_theta_min      0.561
_cell_volume                     21366(8)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.97930
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39603
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        20.804
_diffrn_reflns_theta_max         20.804
_diffrn_reflns_theta_min         1.038
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'red brown'
_exptl_crystal_colour_primary    'red brown'
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       block
_exptl_crystal_F_000             11820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.841
_refine_diff_density_min         -3.975
_refine_diff_density_rms         0.374
_refine_ls_extinction_coef       0.00029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2036
_refine_ls_number_reflns         22234
_refine_ls_number_restraints     6816
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0990
_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^)+(0.1572P)^2^+1365.2571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20247
_reflns_number_total             22234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz0c03416_si_002.cif
_cod_data_source_block           lxz190620_sq
_cod_database_code               8000470
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.698
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C178-C165 = C178-C171 = C178-C175 = C175-C13
 1.54 with sigma of 0.01
 C173-C168
 1.54 with sigma of 0.01
3. Rigid bond restraints
 Ag5, S14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(Ag11) \\sim Ueq, Uanis(Ag17) \\sim Ueq, Uanis(Ag15) \\sim Ueq, Uanis(Ag9)
\\sim Ueq, Uanis(Ag8) \\sim Ueq, Uanis(Ag12) \\sim Ueq, Uanis(Ag1) \\sim Ueq,
Uanis(Ag7) \\sim Ueq, Uanis(Ag13) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C11(H11), C25(H25), C27(H27), C32(H32), C33(H33),
 C50(H50), C51(H51), C52(H52), C55(H55), C57(H57), C59(H59), C60(H60), C61(H61),
  C77(H77), C78(H78), C80(H80), C84(H84), C90(H90), C91(H91), C93(H93),
 C98(H98), C103(H103), C105(H105), C108(H108), C110(H110), C113(H113),
 C116(H116), C119(H119), C123(H123), C126(H126), C127(H127), C131(H131),
 C133(H133), C137(H137), C139(H139), C140(H140), C142(H142), C143(H143),
 C144(H144), C146(H146), C150(H150), C154(H154), C155(H155), C160(H160),
 C161(H161), C163(H163), C167(H167), C173(H173), C176(H176), C178(H178),
 C180(H180)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,
 H28B), C31(H31A,H31B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C53(H53A,
 H53B), C54(H54A,H54B), C56(H56A,H56B), C58(H58A,H58B), C62(H62A,H62B),
 C63(H63A,H63B), C64(H64A,H64B), C66(H66A,H66B), C69(H69A,H69B), C71(H71A,H71B),
  C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,
 H76B), C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B),
  C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B), C97(H97A,H97B), C99(H99A,
 H99B), C100(H10C,H10D), C101(H10E,H10F), C102(H10G,H10H), C104(H10I,H10J),
 C106(H10K,H10L), C107(H10M,H10N), C109(H10O,H10P), C111(H11A,H11B), C112(H11C,
 H11D), C114(H11E,H11F), C115(H11G,H11H), C117(H11I,H11J), C118(H11K,H11L),
 C120(H12C,H12D), C121(H12E,H12F), C122(H12G,H12H), C124(H12I,H12J), C125(H12K,
 H12L), C128(H12M,H12N), C129(H12O,H12P), C130(H13A,H13B), C132(H13C,H13D),
 C134(H13E,H13F), C135(H13G,H13H), C136(H13I,H13J), C138(H13K,H13L), C141(H14C,
 H14D), C145(H14E,H14F), C147(H14G,H14H), C148(H14I,H14J), C149(H14K,H14L),
 C151(H15C,H15D), C152(H15E,H15F), C153(H15G,H15H), C156(H15I,H15J), C157(H15K,
 H15L), C158(H15M,H15N), C159(H15O,H15P), C162(H16C,H16D), C164(H16E,H16F),
 C165(H16G,H16H), C166(H16I,H16J), C168(H16K,H16L), C169(H16M,H16N), C170(H17A,
 H17B), C171(H17C,H17D), C172(H17E,H17F), C174(H17G,H17H), C175(H17I,H17J),
 C177(H17K,H17L), C179(H17M,H17N)
;
_shelx_res_checksum              86350
_shelx_hkl_checksum              43518
_shelx_fab_checksum              52293
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'