Crystal Structure of Barrel-Shaped Chiral Au130(p-MBT)50 Nanocluster.
Chen, Yuxiang; Zeng, Chenjie; Liu, Chong; Kirschbaum, Kristin; Gayathri, Chakicherla; Gil, Roberto R.; Rosi, Nathaniel L.; Jin, Rongchao; Journal of the American Chemical Society 137 (2015) 10076–10079; doi:10.1021/jacs.5b05378

data_4124262
_publ_section_title
;
 Crystal Structure of Barrel-Shaped Chiral Au130(p-MBT)50 Nanocluster.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10076
_journal_page_last               10079
_journal_paper_doi               10.1021/jacs.5b05378
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C350 H350 Au130 S50'
_chemical_formula_sum            'C350 H350 Au130 S50'
_chemical_formula_weight         31764.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                85.374(5)
_cell_angle_beta                 86.233(6)
_cell_angle_gamma                88.853(6)
_cell_formula_units_Z            4
_cell_length_a                   25.702(2)
_cell_length_b                   41.352(3)
_cell_length_c                   42.316(4)
_cell_measurement_reflns_used    9527
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      45.3
_cell_measurement_theta_min      2.25
_cell_volume                     44726(6)
_computing_cell_refinement       'Saint V8.34A Bruker'
_computing_data_collection       'APEX2 v2014.9-0 Bruker 2014'
_computing_data_reduction        'Saint V8.34A Bruker'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.279
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Apex II Duo'
_diffrn_measurement_method       'omega and phi-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3012
_diffrn_reflns_av_unetI/netI     0.1884
_diffrn_reflns_Laue_measured_fraction_full 0.279
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            248573
_diffrn_reflns_point_group_measured_fraction_full 0.279
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         38.076
_diffrn_reflns_theta_min         1.049
_exptl_absorpt_coefficient_mu    80.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Inc.'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    4.717
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             54080
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         6.208
_refine_diff_density_min         -6.524
_refine_diff_density_rms         0.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.880
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3179
_refine_ls_number_reflns         45083
_refine_ls_number_restraints     888
_refine_ls_restrained_S_all      1.864
_refine_ls_R_factor_all          0.2895
_refine_ls_R_factor_gt           0.2053
_refine_ls_shift/su_max          0.530
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1888P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4925
_refine_ls_wR_factor_ref         0.5256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26198
_reflns_number_total             45083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05378_si_002.cif
_cod_data_source_block           Au130S50
_cod_depositor_comments
;Adding full bibliography for 4124262.cif.

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        44726(7)
_cod_database_code               4124262
_shelx_estimated_absorpt_t_min   0.052
_shelx_estimated_absorpt_t_max   0.501
_shelxl_version_number           2014/6
_shelx_res_checksum              81412
_shelx_hkl_checksum              88957