Synthesis of Trimetallic (HPd@M<sub>2</sub>Au<sub>8</sub>)<sup>3+</sup> Superatoms (M = Ag, Cu) via Hydride-Mediated Regioselective Doping to (Pd@Au<sub>8</sub>)<sup>2</sup>.
Hirai, Haru; Takano, Shinjiro; Tsukuda, Tatsuya; ACS omega 4 (2019) 7070–7075; doi:10.1021/acsomega.9b00575

data_4515045
_publ_section_title
;
 Synthesis of Trimetallic (HPd@M<sub>2</sub>Au<sub>8</sub>)<sup>3+</sup>
 Superatoms (M = Ag, Cu) via Hydride-Mediated Regioselective Doping to
 (Pd@Au<sub>8</sub>)<sup>2</sup>.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              7070
_journal_page_last               7075
_journal_paper_doi               10.1021/acsomega.9b00575
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C144 H120 Au8 Cl3 Cu2 P8 Pd'
_chemical_formula_weight         4013.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.765(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.193(4)
_cell_length_b                   18.278(3)
_cell_length_c                   34.743(6)
_cell_measurement_reflns_used    39568
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.1
_cell_volume                     13995(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            148200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    8.843
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS(Rigaku, 1999)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             7564
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.586
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         25581
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+307.8464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21975
_reflns_number_total             25581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b00575_si_003.cif
_cod_data_source_block           shelxs_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4515045
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              93040
_shelx_hkl_checksum              45044
_shelx_fab_checksum              62776