Insights into the effect of regulation in molecular composition on the properties of AuAg)9 clusters
Yan , Xiaoxun; Su, Shangyu; Li, xiaowu; Jin, Shan; Zhu, Manzhou; Dalton Transactions  (2023) –; doi:10.1039/D3DT00202K

data_7712412
_publ_section_title
;
 Insights into the effect of regulation in molecular composition on the
 properties of AuAg)9 clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00202K
_journal_year                    2023
_chemical_formula_moiety         'C86 H110 Ag5 Au4 P4 S6, C24 H20 B'
_chemical_formula_sum            'C110 H130 Ag5 Au4 B P4 S6'
_chemical_formula_weight         3106.40
_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     iterative
_audit_creation_date             2023-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-17 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.051(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.443(3)
_cell_length_b                   25.297(3)
_cell_length_c                   18.903(3)
_cell_measurement_reflns_used    14530
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      2.44
_cell_volume                     11113(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  Stoe
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38836
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.736
_diffrn_reflns_theta_min         5.010
_exptl_absorpt_coefficient_mu    18.499
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1569
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       needle
_exptl_crystal_F_000             6008
_refine_diff_density_max         2.025
_refine_diff_density_min         -3.637
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10308
_refine_ls_number_restraints     1499
_refine_ls_restrained_S_all      6.295
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+118.5938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8608
_reflns_number_total             10308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00202k2.cif
_cod_data_source_block           1
_cod_database_code               7712412
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C24A-C22A
 2.54 with sigma of 0.01
 C22A-C20A
 2.54 with sigma of 0.01
 C21A-C19A
 2.54 with sigma of 0.01
 C20A-C24A
 2.54 with sigma of 0.01
 C19A-C22A
 2.93 with sigma of 0.01
 C24A-C21A
 2.93 with sigma of 0.01
 C18A_$1-C14A_$1
 2.54 with sigma of 0.01
 C13A-C15A
 2.54 with sigma of 0.01
 C15A_$1-C17A_$1
 2.54 with sigma of 0.01
 C17A-C13A
 2.54 with sigma of 0.01
 C18A_$1-C15A_$1
 2.93 with sigma of 0.01
 C17A_$1-C14A_$1
 2.93 with sigma of 0.01
 C18A-C13A = C14A-C13A = C14A-C15A = C18A-C17A
 1.54 with sigma of 0.01
 C19A-C24A = C23A-C24A = C22A-C23A = C21A-C22A = C21A-C20A = C20A-C19A
 1.54 with sigma of 0.01
 C19A-C23A
 2.54 with sigma of 0.01
 C24A_$1-C22A_$1
 2.54 with sigma of 0.01
 C23A-C21A
 2.54 with sigma of 0.01
 C22A_$1-C20A_$1
 2.54 with sigma of 0.01
 C21A_$1-C19A_$1
 2.54 with sigma of 0.01
 C20A_$1-C24A_$1
 2.54 with sigma of 0.01
 C19A_$1-C22A_$1
 2.93 with sigma of 0.01
 C24A_$1-C21A_$1
 2.93 with sigma of 0.01
 C23A-C20A
 2.93 with sigma of 0.01
 C18A-C17A = C18A-C13A = C17A-C16A = C14A-C15A = C15A-C16A = C14A-C13A
 1.54 with sigma of 0.01
 C18A-C16A
 2.54 with sigma of 0.01
 C17A-C15A
 2.54 with sigma of 0.01
 C16A-C14A
 2.54 with sigma of 0.01
 C15A-C13A
 2.54 with sigma of 0.01
 C14A-C18A
 2.54 with sigma of 0.01
 C13A-C17A
 2.54 with sigma of 0.01
 C18A-C15A
 2.93 with sigma of 0.01
 C17A-C14A
 2.93 with sigma of 0.01
 C13A-C16A
 2.93 with sigma of 0.01
 C30A-C29A = C30A-C25A = C28A-C29A = C27A-C28A = C27A-C26A = C26A-C25A
 1.54 with sigma of 0.01
 C30A-C28A
 2.54 with sigma of 0.01
 C29A-C27A
 2.54 with sigma of 0.01
 C28A-C26A
 2.54 with sigma of 0.01
 C27A-C25A
 2.54 with sigma of 0.01
 C26A-C30A
 2.54 with sigma of 0.01
 C25A-C29A
 2.54 with sigma of 0.01
 C30A-C27A
 2.93 with sigma of 0.01
 C29A-C26A
 2.93 with sigma of 0.01
 C25A-C28A
 2.93 with sigma of 0.01
3. Restrained planarity
 C19A, C24A, C21A, C22A
 with sigma of 0.1
 C19A_$1, C24A_$1, C22A_$1, C21A_$1
 with sigma of 0.1
 C24A, C23A, C20A, C21A
 with sigma of 0.1
 C23A, C19A, C20A, C22A
 with sigma of 0.1
 C18A, C13A, C16A, C15A
 with sigma of 0.1
 C18A, C17A, C14A, C15A
 with sigma of 0.1
 C17A, C16A, C13A, C14A
 with sigma of 0.1
 C30A, C25A, C28A, C27A
 with sigma of 0.1
 C29A, C28A, C25A, C26A
 with sigma of 0.1
 C30A, C29A, C27A, C26A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C55A \\sim C43A \\sim C48A \\sim C47A \\sim C46A \\sim C45A \\sim C44A \\sim
C30A \\sim C20A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim
C36A \\sim C29A \\sim C54A \\sim C53A \\sim C52A \\sim C51A \\sim C50A \\sim
C49A \\sim C24A \\sim C23A \\sim C25A \\sim C14A \\sim C19A \\sim C21A \\sim
C13A \\sim C26A \\sim C42A \\sim C41A \\sim C40A \\sim C39A \\sim C38A \\sim
C37A \\sim C17A \\sim C18A \\sim C22A \\sim C15A \\sim C27A \\sim C28A \\sim
C7AA \\sim C8AA \\sim C9AA \\sim C10A \\sim C11A \\sim C12A \\sim C1AA \\sim
C6AA \\sim C5AA \\sim C4AA \\sim C3AA \\sim C2AA \\sim C16A: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
S4 \\sim C18A \\sim C13A \\sim C17A \\sim C16A \\sim C15A \\sim C14A: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
S3 \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C48A) \\sim Ueq,
Uanis(C47A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C45A) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C49A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C23A) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C1AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(C16A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S4) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C14A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S3) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A)
\\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C30A(H30A), C19A(H19A), C18A(H18A)
5.b Secondary CH2 refined with riding coordinates:
 C55A(H55A,H55B), C20A(H20A,H20B), C29A(H29A,H29B), C24A(H24A,H24B), C23A(H23A,
 H23B), C25A(H25A,H25B), C14A(H14A,H14B), C21A(H21A,H21B), C13A(H13A,H13B),
 C26A(H26A,H26B), C17A(H17A,H17B), C22A(H22A,H22B), C15A(H15A,H15B), C27A(H27A,
 H27B), C28A(H28A,H28B), C16A(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C48A(H48A), C47A(H47A), C46A(H46A), C45A(H45A), C44A(H44A), C32A(H32A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C54A(H54A), C53A(H53A),
 C52A(H52A), C51A(H51A), C50A(H50A), C42A(H42A), C41A(H41A), C40A(H40A),
 C39A(H39A), C38A(H38A), C8AA(H8AA), C9AA(H9AA), C10A(H10A), C11A(H11A),
 C12A(H12A), C6AA(H6AA), C5AA(H5AA), C4AA(H4AA), C3AA(H3AA), C2AA(H2AA)
5.d Fitted hexagon refined as free rotating group:
 C43A(C48A,C47A,C46A,C45A,C44A), C31A(C32A,C33A,C34A,C35A,C36A), C54A(C53A,
 C52A,C51A,C50A,C49A), C42A(C41A,C40A,C39A,C38A,C37A), C7AA(C8AA,C9AA,C10A,C11A,
 C12A), C1AA(C6AA,C5AA,C4AA,C3AA,C2AA)
;
_shelx_res_checksum              86973
_shelx_hkl_checksum              33761
_shelx_fab_checksum              22653
_olex2_submission_special_instructions 'No special instructions were received'