Isomerism in Au28(SR)20 Nanocluster and Stable Structures.
Chen, Yuxiang; Liu, Chong; Tang, Qing; Zeng, Chenjie; Higaki, Tatsuya; Das, Anindita; Jiang, De-En; Rosi, Nathaniel L.; Jin, Rongchao; Journal of the American Chemical Society 138 (2016) 1482–1485; doi:10.1021/jacs.5b12094

data_4124877
_publ_section_title
;
 Isomerism in Au28(SR)20 Nanocluster and Stable Structures.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1482
_journal_page_last               1485
_journal_paper_doi               10.1021/jacs.5b12094
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C120 H220 Au28 S20'
_chemical_formula_weight         7819.22
_chemical_name_common            Au28(SC6H11)20
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1560(6)
_cell_length_b                   26.5424(9)
_cell_length_c                   21.8954(7)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      52.058
_cell_measurement_theta_min      2.594
_cell_volume                     9901.0(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'IMuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45403
_diffrn_reflns_theta_full        52.14
_diffrn_reflns_theta_max         52.14
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    40.067
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_correction_T_min  0.0711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         9.885
_refine_diff_density_min         -2.720
_refine_diff_density_rms         0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11081
_refine_ls_number_restraints     792
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.3335
_reflns_number_gt                5313
_reflns_number_total             11081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12094_si_002.cif
_cod_data_source_block           lcau0825_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4124877.cif.
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_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4124877