X-ray Crystal Structure of Au38-xAgx(SCH2CH2Ph)24 Alloy Nanomolecules.
Kumara, Chanaka; Gagnon, Kevin J.; Dass, Amala; The journal of physical chemistry letters 6 (2015) 1223–1228; doi:10.1021/acs.jpclett.5b00270

data_8000348
_publ_section_title
;
 X-ray Crystal Structure of Au38-xAgx(SCH2CH2Ph)24 Alloy Nanomolecules.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1223
_journal_page_last               1228
_journal_paper_doi               10.1021/acs.jpclett.5b00270
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C192 H216 Ag3.96 Au34.04 S24'
_chemical_formula_weight         10424.98
_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     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                96.472(2)
_cell_angle_beta                 106.952(3)
_cell_angle_gamma                111.124(3)
_cell_formula_units_Z            2
_cell_length_a                   18.8585(7)
_cell_length_b                   22.2711(8)
_cell_length_c                   29.2473(12)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.412
_cell_measurement_theta_min      2.364
_cell_volume                     10629.0(8)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58308
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        21.485
_diffrn_reflns_theta_max         21.485
_diffrn_reflns_theta_min         2.119
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    29.751
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/4 - Bruker AXS, Madison WI'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.257
_exptl_crystal_description       lath
_exptl_crystal_F_000             9255
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.948
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         18653
_refine_ls_number_restraints     6313
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0279P)^2^+136.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12011
_reflns_number_total             18653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz5b00270_si_002.cif
_cod_data_source_block           AuAg38
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        10629.0(7)
_cod_database_code               8000348
_shelx_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.865
_shelxl_version_number           2014/6
_shelx_res_checksum              46955
_shelx_hkl_checksum              63528