Hydride-Mediated Controlled Growth of a Bimetallic (Pd@Au<sub>8</sub>)<sup>2+</sup> Superatom to a Hydride-Doped (HPd@Au<sub>10</sub>)<sup>3+</sup> Superatom.
Takano, Shinjiro; Hirai, Haru; Muramatsu, Satoru; Tsukuda, Tatsuya; Journal of the American Chemical Society 140 (2018) 12314–12317; doi:10.1021/jacs.8b06783

data_4132818
_publ_section_title
;
 Hydride-Mediated Controlled Growth of a Bimetallic
 (Pd@Au<sub>8</sub>)<sup>2+</sup> Superatom to a Hydride-Doped
 (HPd@Au<sub>10</sub>)<sup>3+</sup> Superatom.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12314
_journal_page_last               12317
_journal_paper_doi               10.1021/jacs.8b06783
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C150 H134 Au10 Cl2 O P8 Pd'
_chemical_formula_weight         4347.29
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.799(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.040(6)
_cell_length_b                   18.983(5)
_cell_length_c                   34.465(8)
_cell_measurement_reflns_used    30177
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.9
_cell_volume                     14286(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0831
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            149977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    10.523
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             8128
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.617
_refine_diff_density_min         -3.060
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         26098
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0610P)^2^+45.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22888
_reflns_number_total             26098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06783_si_002.cif
_cod_data_source_block           shelxs_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 21/c'
_cod_database_code               4132818
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.240
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              28676