Atomic Structure of Self-Assembled Monolayer of Thiolates on a Tetragonal Au92 Nanocrystal.
Zeng, Chenjie; Liu, Chong; Chen, Yuxiang; Rosi, Nathaniel L.; Jin, Rongchao; Journal of the American Chemical Society 138 (2016) 8710–8713; doi:10.1021/jacs.6b04835

data_4130578
_publ_section_title
;
 Atomic Structure of Self-Assembled Monolayer of Thiolates on a Tetragonal
 Au92 Nanocrystal.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8710
_journal_page_last               8713
_journal_paper_doi               10.1021/jacs.6b04835
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C440 H572 Au92 S44'
_chemical_formula_weight         25392.54
_chemical_name_common            Au72(SPhBu-t)44
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 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                 90.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.3000(11)
_cell_length_b                   28.6539(7)
_cell_length_c                   88.045(2)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      51.202
_cell_measurement_theta_min      2.701
_cell_volume                     114269(5)
_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      230(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            452199
_diffrn_reflns_theta_full        51.35
_diffrn_reflns_theta_max         51.35
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    44.901
_exptl_absorpt_correction_T_max  0.6623
_exptl_absorpt_correction_T_min  0.0403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             89472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.993
_refine_diff_density_min         -5.570
_refine_diff_density_rms         0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3386
_refine_ls_number_reflns         61863
_refine_ls_number_restraints     2207
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1821P)^2^+24391.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3139
_refine_ls_wR_factor_ref         0.3737
_reflns_number_gt                35920
_reflns_number_total             61863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04835_si_001.cif
_cod_data_source_block           lcau0222_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' 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      'C 2/c'
_cod_database_code               4130578