X-ray Crystal Structure and Optical Properties of Au38‒xCux(2,4-(CH3)2C6H3S)24 (x = 0‒6) Alloy Nanocluster
Chai, Jinsong; Lv, Ying; Yang, Sha; Song, Yongbo; Zan, Xiaofeng; Li, Qinzhen; Yu, Haizhu; Wu, Mingzai; Zhu, Manzhou; The Journal of Physical Chemistry C 121 (2017) 21665–; doi:10.1021/acs.jpcc.7b05074

data_1547873
_publ_section_title
;
 X-ray Crystal Structure and Optical Properties of
 Au38--xCux(2,4-(CH3)2C6H3S)24 (x = 0--6) Alloy Nanocluster
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21665
_journal_paper_doi               10.1021/acs.jpcc.7b05074
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C192 H216 Au37 Cu1 S24'
_chemical_formula_sum            'C192 H216 Au37.01 Cu S24'
_chemical_formula_weight         10645.04
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.4293(16)
_cell_length_b                   19.4293(16)
_cell_length_c                   129.434(11)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.031
_cell_measurement_theta_min      2.30
_cell_volume                     42315(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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      130
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       118
_diffrn_reflns_limit_l_min       -167
_diffrn_reflns_number            87418
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.364
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.439
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1479 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.6973.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_description       block
_exptl_crystal_F_000             28226
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.666
_refine_diff_density_min         -2.335
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         10812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+3959.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7129
_reflns_number_total             10812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b05074_si_002.cif
_cod_data_source_block           mo_dm16605_0m
_cod_original_cell_volume        42315(8)
_cod_database_code               1547873
_shelx_estimated_absorpt_t_max   0.443
_shelx_estimated_absorpt_t_min   0.247
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cu4, Au4}
{Cu5, Au5}
3. Uiso/Uaniso restraints and constraints
Uanis(Cu4) = Uanis(Au4)
Uanis(Cu5) = Uanis(Au5)
4. Others
 Sof(Cu4)=Sof(Cu5)=1-FVAR(1)
 Sof(Au4)=Sof(Au5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C18(H18), C19(H19),
 C21(H21), C26(H26), C27(H27), C29(H29)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_shelx_fab_checksum              56626
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'