Correlating Kernel–Shell Structures with Optical Properties of Pt1Ag24 and Pt1Ag14 Nanoclusters
Lin, Xinzhang; Sun, Keju; Fu, Xuemei; Ren, Xiuqing; Yang, Yang; Liu, Chao; Huang, Jiahui; The Journal of Physical Chemistry C 125 (2021) 2194–2201; doi:10.1021/acs.jpcc.0c10481

data_1560267
_publ_section_title
;
 Correlating Kernel--Shell Structures with Optical Properties of Pt1Ag24
 and Pt1Ag14 Nanoclusters
;
_journal_issue                   3
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2194
_journal_page_last               2201
_journal_paper_doi               10.1021/acs.jpcc.0c10481
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C180 H138 Ag14 Cl6 F6 P8 Pt S6'
_chemical_formula_sum            'C180 H138 Ag14 Cl6 F6 P8 Pt S6'
_chemical_formula_weight         4772.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 127.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   48.002(10)
_cell_length_b                   35.012(7)
_cell_length_c                   30.277(6)
_cell_measurement_reflns_used    317288
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.781
_cell_measurement_theta_min      0.444
_cell_volume                     40185(2)
_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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77484
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            44397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.551
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             18608
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1822
_refine_ls_number_reflns         44397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1387P)^2^+214.5885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40184
_reflns_number_total             44397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c10481_si_003.cif
_cod_data_source_block           lxz191128d_sq
_cod_original_cell_volume        40185(19)
_cod_database_code               1560267
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C61(H61), C63(H63), C65(H65), C66(H66), C68(H68), C70(H70), C71(H71),
  C72(H72), C74(H74), C75(H75), C77(H77), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98),
 C99(H99), C100(H100), C101(H101), C102(H102), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C110(H110), C112(H112), C113(H113),
 C114(H114), C115(H115), C117(H117), C118(H118), C120(H120), C121(H121),
 C122(H122), C123(H123), C125(H125), C126(H126), C127(H127), C128(H128),
 C129(H129), C130(H130), C131(H131), C132(H132), C133(H133), C134(H134),
 C135(H135), C136(H136), C137(H137), C138(H138), C139(H139), C141(H141),
 C142(H142), C143(H143), C144(H144), C146(H146), C147(H147), C149(H149),
 C150(H150), C151(H151), C152(H152), C153(H153), C154(H154), C155(H155),
 C156(H156), C157(H157), C158(H158), C159(H159), C161(H161), C162(H162),
 C163(H163), C164(H164), C165(H165), C166(H166), C167(H167), C168(H168),
 C169(H169), C170(H170), C171(H171), C172(H172), C173(H173), C174(H174),
 C175(H175), C177(H177), C178(H178), C180(H180)
2.b Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C14,C15), C17(C18,C19,C20,C21,C22), C23(C24,C25,C26,C27,C28),
 C29(C30,C31,C32,C33,C34), C39(C40,C41,C42,C43,C44), C53(C54,C55,C56,C57,C58),
 C64(C65,C66,C67,C68,C69), C73(C74,C75,C76,C77,C78), C79(C80,C81,C82,C83,C84),
 C103(C104,C105,C106,C107,C108), C110(C111,C112,C113,C114,C115), C124(C125,C126,
 C127,C128,C129), C137(C138,C139,C140,C141,C142), C173(C174,C175,C176,C177,C178)
;
_shelx_res_checksum              17950
_shelx_hkl_checksum              44284
_shelx_fab_checksum              72659
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'