Fusion of two homoleptic truncated tetrahedra into a heteroleptic truncated octahedron.
Liu, Haifei; Guo, Chenxing; Huang, Yujuan; Zhou, Zilin; Jian, Shijin; Zhang, Zeyuan; Hou, Yali; Mu, Chaoqun; Zhang, Mingming; Chemical science 15 (2024) 14352–14357; doi:10.1039/d4sc02736a

data_1572783
_publ_section_title
;
 Fusion of two homoleptic truncated tetrahedra into a heteroleptic
 truncated octahedron.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14352
_journal_page_last               14357
_journal_paper_doi               10.1039/d4sc02736a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C744 N28 O48 P48 Pt24'
_chemical_formula_weight         16264.44
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-12-14 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   59.444(6)
_cell_length_b                   59.444(6)
_cell_length_c                   167.23(3)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.013
_cell_measurement_theta_min      2.513
_cell_volume                     511754(12)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2022.8-RC126'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2330
_diffrn_reflns_av_unetI/netI     0.2788
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       167
_diffrn_reflns_limit_l_min       -123
_diffrn_reflns_number            312328
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        50.667
_diffrn_reflns_theta_max         50.667
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    0.633
_exptl_crystal_description       block
_exptl_crystal_F_000             91632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4896
_refine_ls_number_reflns         114995
_refine_ls_number_restraints     20773
_refine_ls_restrained_S_all      1.550
_refine_ls_R_factor_all          0.3397
_refine_ls_R_factor_gt           0.1570
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1020.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3446
_refine_ls_wR_factor_ref         0.3856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25210
_reflns_number_total             114995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02736a2.cif
_cod_data_source_block           cu_20230904_XAJT_28_S_1_0m_sq
_cod_original_cell_volume        511754(140)
_cod_database_code               1572783
_shelx_shelxl_version_number     2019/2
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              7342
_shelx_hkl_checksum              59551
_shelx_fab_checksum              96548