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_1560269
_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         'C120 H60 Ag24 Cl20 F20 Pt S20, 4(C24 H20 P)'
_chemical_formula_sum            'C216 H140 Ag24 Cl20 F20 P4 Pt S20'
_chemical_formula_weight         7373.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2018-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                89.647(4)
_cell_angle_beta                 67.760(3)
_cell_angle_gamma                71.704(3)
_cell_formula_units_Z            1
_cell_length_a                   18.9452(10)
_cell_length_b                   19.2539(12)
_cell_length_c                   20.0639(11)
_cell_measurement_temperature    150(2)
_cell_volume                     6378.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105685
_diffrn_reflns_theta_full        58.9303
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    19.590
_exptl_crystal_density_diffrn    1.9194
_exptl_crystal_F_000             3565.3081
_refine_diff_density_max         8.9819
_refine_diff_density_min         -1.4907
_refine_diff_density_rms         0.4080
_refine_ls_d_res_high            0.9000
_refine_ls_d_res_low             18.4181
_refine_ls_goodness_of_fit_ref   1.3425
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    145
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         18309
_refine_ls_number_restraints     648
_refine_ls_restrained_S_all      1.3176
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1253
_refine_ls_shift/su_max          0.3660
_refine_ls_shift/su_mean         0.0175
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3288
_refine_ls_wR_factor_ref         0.3579
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -19
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12671
_reflns_number_total             18309
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jp0c10481_si_002.cif
_cod_data_source_block           lxz200107
_cod_database_code               1560269
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C014 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim C01C \\sim C01D \\sim
C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim C01K \\sim C01L \\sim
C01M \\sim C01N \\sim C01O \\sim C01P \\sim C01Q \\sim C01R \\sim C01S \\sim
C01T \\sim C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim
C020 \\sim C021 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim
C027 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim
C02F \\sim C02G \\sim C02H \\sim C02J \\sim C02K \\sim C02L \\sim C02M \\sim
C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim
C02U \\sim C02V \\sim C02W \\sim C02X \\sim C02Y \\sim C02Z \\sim C030 \\sim
C031 \\sim C032 \\sim C033 \\sim C034 \\sim C035 \\sim C03R \\sim C03U \\sim
C03W \\sim C03V \\sim C42 \\sim C036 \\sim C037 \\sim C038 \\sim C039 \\sim
C03A \\sim C03J \\sim C41 \\sim C03Z \\sim C03D \\sim C03C \\sim C03B \\sim
C03E \\sim C03F \\sim C37 \\sim C03S \\sim C03L \\sim C03Q \\sim C03P \\sim
C03G \\sim C03N \\sim C44 \\sim C83 \\sim C03Y \\sim C03M \\sim C03H \\sim C03I
\\sim C03K \\sim C03O \\sim C49 \\sim C84 \\sim C57 \\sim C59 \\sim C86 \\sim
C75 \\sim C89: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Rigid body (RIGU) restrains
 S2, C89, C59, C75, C57, C84, Cl8, C86, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C019(H019), C01A(H01A), C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020),
 C021(H021), C024(H024), C025(H025), C026(H026), C028(H028), C02C(H02C),
 C02D(H02D), C02G(H02G), C02K(H02K), C02M(H02M), C02P(H02P), C02R(H02R),
 C02S(H02S), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C030(H030), C031(H031), C032(H032), C033(H033), C03R(H03R), C03U(H03U),
 C03W(H03W), C03V(H03V), C42(H42), C036(H036), C037(H037), C038(H038),
 C03A(H03A), C03J(H03J), C41(H41), C03Z(H03Z), C03C(H03C), C03B(H03B),
 C03E(H03E), C37(H37), C03S(H03S), C03L(H03L), C03Q(H03Q), C03P(H03P),
 C03G(H03G), C44(H44), C83(H83), C03Y(H03Y), C03M(H03M), C03I(H03I), C49(H49),
 C59(H59), C75(H75), C89(H89)
4.b Fitted hexagon refined as free rotating group:
 C035(C03R,C03U,C03W,C03V,C42), C03A(C03J,C41,C03Z,C03D,C03C), C03F(C37,C03S,
 C03L,C03Q,C03P), C03G(C03N,C44,C83,C03Y,C03M), C84(C57,C59,C86,C75,C89)
;
_olex2_submission_special_instructions 'No special instructions were received'