Stoichiometric Formation of Open-Shell [PtAu<sub>24</sub>(SC<sub>2</sub>H<sub>4</sub>Ph)<sub>18</sub>]<sup>-</sup> via Spontaneous Electron Proportionation between [PtAu<sub>24</sub>(SC<sub>2</sub>H<sub>4</sub>Ph)<sub>18</sub>]<sup>2-</sup> and [PtAu<sub>24</sub>(SC<sub>2</sub>H<sub>4</sub>Ph)<sub>18</sub>]<sup>0</sup>.
Suyama, Megumi; Takano, Shinjiro; Nakamura, Toshikazu; Tsukuda, Tatsuya; Journal of the American Chemical Society 141 (2019) 14048–14051; doi:10.1021/jacs.9b06254

data_4128810
_publ_section_title
;
 Stoichiometric Formation of Open-Shell
 [PtAu<sub>24</sub>(SC<sub>2</sub>H<sub>4</sub>Ph)<sub>18</sub>]<sup>-</sup>
 via Spontaneous Electron Proportionation between
 [PtAu<sub>24</sub>(SC<sub>2</sub>H<sub>4</sub>Ph)<sub>18</sub>]<sup>2-</sup>
 and
 [PtAu<sub>24</sub>(SC<sub>2</sub>H<sub>4</sub>Ph)<sub>18</sub>]<sup>0</sup>.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14048
_journal_page_last               14051
_journal_paper_doi               10.1021/jacs.9b06254
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C176 H230 Au24 N Pt S18'
_chemical_formula_weight         7858.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.541(2)
_cell_angle_beta                 105.313(2)
_cell_angle_gamma                90.983(2)
_cell_formula_units_Z            1
_cell_length_a                   16.136(2)
_cell_length_b                   17.350(2)
_cell_length_c                   18.583(2)
_cell_measurement_reflns_used    14021
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.6
_cell_volume                     4786.1(10)
_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 0.987
_diffrn_measured_fraction_theta_max 0.978
_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  0.0457
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69806
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_min         2.565
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    19.276
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.727
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3555
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         20711
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+15.1581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18623
_reflns_number_total             20711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06254_si_003.cif
_cod_data_source_block           shelxs
_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/data/users/saulius/crontab/automatic-downloads/current/ACS/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_cell_volume        4786.0(10)
_cod_database_code               4128810
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              77435
_shelx_hkl_checksum              72572