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_1560268
_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             2020-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 127.9950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.8113(13)
_cell_length_b                   34.9302(10)
_cell_length_c                   30.1732(8)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.226
_cell_measurement_theta_min      3.019
_cell_volume                     39711(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      173.0
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            193329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.326
_diffrn_reflns_theta_min         2.530
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.419
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1228 before and 0.0837 after correction. The Ratio of minimum to maximum transmission is 0.6630. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.597
_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         2.009
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.135
_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     1990
_refine_ls_number_reflns         36370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0734P)^2^+30.6268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28318
_reflns_number_total             36370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c10481_si_004.cif
_cod_data_source_block           lxz200529_sq
_cod_original_cell_volume        39711.3(19)
_cod_database_code               1560268
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.327
_shelx_estimated_absorpt_t_min   0.256
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C165
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C21(H21), C23(H23), C24(H24), C27(H27), C29(H29), C30(H30), C33(H33),
  C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
  C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78),
 C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88),
  C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
 C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C104(H104), C105(H105),
  C106(H106), C107(H107), C108(H108), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C116(H116), C117(H117), C118(H118), C119(H119),
 C120(H120), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C134(H134),
 C135(H135), C136(H136), C137(H137), C138(H138), C140(H140), C141(H141),
 C142(H142), C143(H143), C144(H144), C146(H146), C147(H147), C148(H148),
 C149(H149), C150(H150), C152(H152), C153(H153), C154(H154), C155(H155),
 C156(H156), C158(H158), C159(H159), C160(H160), C161(H161), C162(H162),
 C164(H164), C165(H165), C166(H166), C167(H167), C168(H168), C170(H170),
 C171(H171), C172(H172), C173(H173), C174(H174), C176(H176), C177(H177),
 C178(H178), C179(H179), C180(H180)
;
_shelx_res_checksum              64128
_shelx_hkl_checksum              21798
_shelx_fab_checksum              9495
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'