Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic Structure Evolution of Thiolated Gold Nanoclusters.
Chen, Shuang; Xiong, Lin; Wang, Shuxin; Ma, Zhongyun; Jin, Shan; Sheng, Hongting; Pei, Yong; Zhu, Manzhou; Journal of the American Chemical Society 138 (2016) 10754–10757; doi:10.1021/jacs.6b06004

data_4130721
_publ_section_title
;
 Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic
 Structure Evolution of Thiolated Gold Nanoclusters.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10754
_journal_page_last               10757
_journal_paper_doi               10.1021/jacs.6b06004
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C150 H225 Au21 S15'
_chemical_formula_sum            'C150 H225 Au21 S15'
_chemical_formula_weight         6645.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.542(3)
_cell_angle_beta                 76.013(2)
_cell_angle_gamma                70.335(3)
_cell_formula_units_Z            2
_cell_length_a                   16.6470(19)
_cell_length_b                   20.8853(12)
_cell_length_c                   31.0722(13)
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.13
_cell_volume                     9584.6(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            87297
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    16.200
_exptl_absorpt_correction_T_max  0.1400
_exptl_absorpt_correction_T_min  0.1017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.772
_refine_diff_density_min         -3.290
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1675
_refine_ls_number_reflns         43630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0517
_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^)+(0.07P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                31806
_reflns_number_total             43630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b06004_si_002.cif
_cod_data_source_block           yy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4130721