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_7248372
_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         'C48 H24 Ag4 Br3.69 Cl8.62 Pt S8, 2(C24 H20 P)'
_chemical_formula_sum            'C96 H64 Ag4 Br3.69 Cl8.62 P2 Pt S8'
_chemical_formula_weight         2762.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-19
_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                110.766(2)
_cell_angle_beta                 112.206(2)
_cell_angle_gamma                90.922(2)
_cell_formula_units_Z            2
_cell_length_a                   17.7833(12)
_cell_length_b                   17.8696(12)
_cell_length_c                   18.2588(12)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.30
_cell_volume                     4946.9(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17189
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.910
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.156
_exptl_absorpt_correction_T_max  0.2456
_exptl_absorpt_correction_T_min  0.1054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       block
_exptl_crystal_F_000             2679
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.858
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         17189
_refine_ls_number_restraints     1658
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0994
_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^)+(0.0950P)^2^+115.3126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2393
_refine_ls_wR_factor_ref         0.2635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12676
_reflns_number_total             17189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01274g2.cif
_cod_data_source_block           5
_cod_database_code               7248372
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.706
_shelx_estimated_absorpt_t_min   0.635
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Cl12, Br1}
{Cl8, Br4}
{Cl3, Br6}
{Cl1, Br7}
{Cl5, Br2}
{Cl16, Br5}
{Cl14, Br3}
{Cl10, Br8}
3. Restrained distances
 P2-C31 \\sim P2-C81 \\sim P2-C55 \\sim P2-C70
 with sigma of 0.02
 P1-C84 \\sim P1-C75 \\sim P1-C14 \\sim P1-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
S4 \\sim C8 \\sim C32 \\sim C34 \\sim C60 \\sim C62 \\sim C64: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C38 \\sim C41 \\sim C72 \\sim C74 \\sim C76: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
S5 \\sim C3 \\sim C15 \\sim C30 \\sim C54 \\sim C56 \\sim C58: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C12 \\sim C28 \\sim C49 \\sim C89 \\sim C91 \\sim C93: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
P1 \\sim C1 \\sim C4 \\sim C5 \\sim C6 \\sim C9 \\sim C11 \\sim C13 \\sim C14
\\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C50 \\sim C52 \\sim C67
\\sim C69 \\sim C71 \\sim C73 \\sim C75 \\sim C77 \\sim C84 \\sim C86 \\sim
C88: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S8 \\sim C29 \\sim C51 \\sim C53 \\sim C95 \\sim C96 \\sim C97: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim C7 \\sim C19 \\sim C26 \\sim C90 \\sim C92 \\sim C94: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P2 \\sim C2 \\sim C18 \\sim C31 \\sim C33 \\sim C35 \\sim C36 \\sim C37 \\sim
C39 \\sim C40 \\sim C42 \\sim C55 \\sim C57 \\sim C59 \\sim C61 \\sim C63 \\sim
C65 \\sim C66 \\sim C68 \\sim C70 \\sim C79 \\sim C81 \\sim C83 \\sim C85 \\sim
C87: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S3 \\sim C10 \\sim C25 \\sim C43 \\sim C78 \\sim C80 \\sim C82: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Ag1 \\sim Ag2 \\sim S4: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(Cl12) = Uanis(Br1)
Uanis(Cl5) = Uanis(Br2)
Uanis(Cl14) = Uanis(Br3)
Uanis(Cl8) = Uanis(Br4)
Uanis(Cl16) = Uanis(Br5)
Uanis(Cl3) = Uanis(Br6)
Uanis(Cl10) = Uanis(Br8)
Uanis(Cl1) = Uanis(Br7)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: Cl2(0.55) Cl4(0.45) Cl7(0.59) Cl9(0.46) Cl11(0.47) Cl13(0.59)
 Cl15(0.67) Cl17(0.53) Cl12(0.59) Br1(0.41) Cl8(0.53) Br4(0.47) Cl3(0.59)
 Br6(0.41) Cl1(0.55) Br7(0.45) Cl5(0.46) Br2(0.54) Cl16(0.47) Br5(0.53)
 Cl14(0.67) Br3(0.33) Cl10(0.45) Br8(0.55)
7.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C15(H15), C58(H58), C10(H10), C78(H78), C25(H25), C22(H22),
 C27(H27), C23(H23), C89(H89), C12(H12), C93(H93), C8(H8), C34(H34), C64(H64),
 C72(H72), C21(H21), C76(H76), C51(H51), C29(H29), C96(H96), C94(H94), C7(H7),
 C26(H26), C1(H1), C6(H6), C9(H9), C11(H11), C13(H13), C44(H44), C46(H46),
 C48(H48), C50(H50), C52(H52), C45(H45), C5(H5), C86(H86), C47(H47), C88(H88),
 C67(H67), C69(H69), C71(H71), C73(H73), C77(H77), C18(H18), C66(H66), C36(H36),
  C68(H68), C2(H2), C33(H33), C35(H35), C37(H37), C39(H39), C42(H42), C57(H57),
 C59(H59), C61(H61), C63(H63), C65(H65), C79(H79), C83(H83), C85(H85), C87(H87),
  C40(H40)
7.b Fitted hexagon refined as free rotating group:
 C3(C54,C30,C56,C15,C58), C10(C78,C43,C80,C25,C82), C17(C20,C22,C27,C24,C23),
 C28(C89,C49,C91,C12,C93), C32(C60,C8,C62,C34,C64), C38(C72,C21,C74,C41,C76),
 C51(C95,C29,C96,C53,C97), C90(C92,C94,C19,C7,C26), C1(C4,C6,C9,C11,C13),
 C44(C46,C48,C50,C52,C14), C45(C84,C5,C86,C47,C88), C67(C69,C71,C73,C75,C77),
 C18(C66,C36,C68,C2,C70), C31(C33,C35,C37,C39,C42), C55(C57,C59,C61,C63,C65),
 C79(C81,C83,C85,C87,C40)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              7519
_shelx_hkl_checksum              98391
_shelx_fab_checksum              24047
_olex2_submission_special_instructions 'No special instructions were received'