Atomically Precise Bimetallic Au<sub>19</sub>Cu<sub>30</sub> Nanocluster with an Icosidodecahedral Cu<sub>30</sub> Shell and an Alkynyl-Cu Interface.
Wan, Xian-Kai; Cheng, Xiao-Ling; Tang, Qing; Han, Ying-Zi; Hu, Guoxiang; Jiang, De-En; Wang, Quan-Ming; Journal of the American Chemical Society 139 (2017) 9451–9454; doi:10.1021/jacs.7b04622

data_4131347
_publ_section_title
;
 Atomically Precise Bimetallic Au<sub>19</sub>Cu<sub>30</sub> Nanocluster
 with an Icosidodecahedral Cu<sub>30</sub> Shell and an Alkynyl-Cu
 Interface.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9451
_journal_page_last               9454
_journal_paper_doi               10.1021/jacs.7b04622
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C240 H172 Au19 Cl2 Cu30 N3 O17 P6 S22'
_chemical_formula_weight         9918.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.9011(3)
_cell_length_b                   30.0147(5)
_cell_length_c                   21.3713(4)
_cell_measurement_reflns_used    31932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.6810
_cell_measurement_theta_min      3.5800
_cell_volume                     13399.7(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104125
_diffrn_reflns_theta_full        65.77
_diffrn_reflns_theta_max         65.77
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    23.980
_exptl_absorpt_correction_T_max  0.4472
_exptl_absorpt_correction_T_min  0.2500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             9170
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.536
_refine_diff_density_min         -2.312
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         22965
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+457.0794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                17439
_reflns_number_total             22965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b04622_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P2(1)/n
_cod_database_code               4131347