Understanding the decomposition process of the Pt1Ag24(SPhCl2)18 nanocluster at the atomic level
Jiang, Kefan; Ma, Along; Li, Yuansheng; Wang, Jiawei; Yin, Zhengmao; Wang, Shuxin; RSC Advances 14 (2024) 10574–10579; doi:10.1039/D4RA01274G

data_7248373
_publ_section_title
;
 Understanding the decomposition process of the Pt1Ag24(SPhCl2)18
 nanocluster at the atomic level
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              10574
_journal_page_last               10579
_journal_paper_doi               10.1039/D4RA01274G
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety
'C120 H54 Ag24 Br17.72 Cl4.56 Pt S20, 4(C24 H20 P)'
_chemical_formula_sum            'C216 H134 Ag24 Br17.72 Cl4.56 P4 Pt S20'
_chemical_formula_weight         7855.93
_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
_audit_creation_date             2024-01-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.52
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.937
_cell_length_b                   28.819
_cell_length_c                   28.779
_cell_measurement_reflns_used    1456
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      130.51
_cell_measurement_theta_min      5.68
_cell_volume                     27265.819
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  STOE
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            91043
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.754
_diffrn_reflns_theta_min         4.302
_exptl_absorpt_coefficient_mu    19.837
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       block
_exptl_crystal_F_000             14855
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         25046
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16328
_reflns_number_total             25046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01274g2.cif
_cod_data_source_block           1_pl
_cod_original_cell_volume        27265.8
_cod_database_code               7248373
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.382
_shelx_estimated_absorpt_t_min   0.242
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Br10, Cl10}
{Br13, Cl13}
{Br1N, Cl1N}
{Br0X, Cl0X}
{Br1, Cl2}
3. Restrained distances
 Cl03-C046
 1.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
S3 \\sim C13 \\sim C2 \\sim C26 \\sim C35 \\sim C34 \\sim C27 \\sim Br2: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P01U \\sim C072 \\sim C07P \\sim C07Z \\sim C07V \\sim C111 \\sim C1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C06Q \\sim C06C \\sim C05S \\sim C05Q \\sim C07Q \\sim C07A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
S1Q \\sim C042 \\sim C03T \\sim C05I \\sim C06J \\sim C05M \\sim Cl15 \\sim
Br1N: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Cl15 \\sim C070 \\sim C042 \\sim S1Q \\sim C03T \\sim C05I \\sim C06J \\sim
C05M \\sim Br1N: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Br10) = Uanis(Cl10)
Uanis(Br13) = Uanis(Cl13)
Uanis(Br1N) = Uanis(Cl1N)
Uanis(Br0X) = Uanis(Cl0X)
Uanis(Br1) = Uanis(Cl2)
5. Others
 Fixed Sof: Br1(0.36) Br1N(0.76) Br0X(0.75) Br10(0.71) Br13(0.78) S01X(0.5)
 S3(0.5) Cl07(0.22) Cl03(0.25) Br2(0.5) C10(0.5) C7(0.5) C8(0.5) C12(0.5)
 C5(0.5) C15(0.5) C35(0.5) C26(0.5) C2(0.5) C13(0.5) C27(0.5) C34(0.5)
 Cl5(0.29) Cl10(0.29) Cl13(0.22) Cl15(0.24) Cl1N(0.24) Cl0X(0.25) Cl1(0.14)
 Cl2(0.14)
6.a Aromatic/amide H refined with riding coordinates:
 C02C(H02C), C02J(H02J), C035(H035), C05D(H05D), C06Z(H06Z), C05B(H05B),
 C02Y(H02Y), C02Z(H02Z), C030(H030), C02H(H02H), C03K(H03K), C04P(H04P),
 C031(H031), C034(H034), C02L(H02L), C03A(H03A), C03H(H03H), C03P(H03P),
 C05V(H05V), C05Z(H05Z), C04I(H04I), C03T(H03T), C05I(H05I), C05M(H05M),
 C03V(H03V), C04Q(H04Q), C02U(H02U), C38(H38), C058(H058), C049(H049),
 C079(H079), C07S(H07S), C06W(H06W), C05G(H05G), C05Y(H05Y), C06O(H06O),
 C075(H075), C044(H044), C067(H067), C05L(H05L), C064(H064), C04C(H04C),
 C071(H071), C05W(H05W), C039(H039), C05N(H05N), C07F(H07F), C111(H111), C1(H1),
  C07P(H07P), C07Z(H07Z), C07V(H07V), C05S(H05S), C06C(H06C), C06Q(H06Q),
 C07A(H07A), C07Q(H07Q), C06K(H06K), C06H(H06H), C065(H065), C06Y(H06Y),
 C037(H037), C06V(H06V), C06G(H06G), C06L(H06L), C07N(H07N), C073(H073)
6.b Fitted hexagon refined as free rotating group:
 C070(C042,C03T,C05I,C06J,C05M), C111(C1,C072,C07P,C07Z,C07V), C05Q(C05S,C06C,
 C06Q,C07A,C07Q), C10(C7,C8,C12,C5,C15), C35(C26,C2,C13,C27,C34)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              17783
_shelx_hkl_checksum              55472
_shelx_fab_checksum              28475
_olex2_submission_special_instructions 'No special instructions were received'