Insights into mechanisms of diphosphine-mediated controlled surface construction on Au nanoclusters
Li, Qinzhen; Yang, Sha; Chai, Jinsong; Zhang, Hui; Zhu, Manzhou; Nanoscale  (2022) –; doi:10.1039/D2NR05291A

data_1567798
_publ_section_title
;
 Insights into mechanisms of diphosphine-mediated controlled surface
 construction on Au nanoclusters
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR05291A
_journal_year                    2022
_chemical_formula_moiety         'C124 H180 Au21 P4 S12'
_chemical_formula_sum            'C124 H180 Au21 P4 S12'
_chemical_formula_weight         6315.57
_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             2020-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                111.495(5)
_cell_angle_beta                 112.712(5)
_cell_angle_gamma                93.327(5)
_cell_formula_units_Z            1
_cell_length_a                   15.4160(9)
_cell_length_b                   15.9669(11)
_cell_length_c                   19.0841(12)
_cell_measurement_reflns_used    15374
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      4.11
_cell_volume                     3921.4(5)
_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      150
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25826
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         4.108
_exptl_absorpt_coefficient_mu    38.030
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_description       block
_exptl_crystal_F_000             2835
_refine_diff_density_max         3.193
_refine_diff_density_min         -4.587
_refine_diff_density_rms         0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0939P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8927
_reflns_number_total             12772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05291a2.cif
_cod_data_source_block           1
_cod_database_code               1567798
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C31-C34
 2.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C017) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01E) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C00N(H00N), C00S(H00S), C00X(H00X), C010(H010), C01R(H0AA), C6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00Q(H00C,H00D), C00U(H00E,H00F), C00Y(H00G,H00H), C00Z(H00I,
 H00J), C015(H01A,H01B), C017(H01C,H01D), C019(H01E,H01F), C01A(H01G,H01H),
 C01B(H01I,H01J), C01C(H01K,H01L), C01E(H01M,H01N), C01F(H01O,H01P), C01H(H01Q,
 H01R), C01K(H01U,H01V), C01L(H01W,H01X), C8(H8A,H8B), C10(H10A,H10B), C13(H13A,
 H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C22(H22A,H22B),
 C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B), C31(H31A,H31B), C34(H34A,H34B),
  C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B)
4.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00W(H00W), C011(H011), C014(H014), C016(H016),
 C018(H018), C01I(H01S), C01J(H01T), C01M(H01Y), C01N(H01Z), C01P(H01), C7(H7),
 C9(H9), C12(H12), C14(H14), C20(H20), C21(H21), C28(H28), C29(H29)
;
_shelx_res_checksum              3393
_shelx_fab_checksum              56456
_olex2_submission_special_instructions 'No special instructions were received'