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_1572782
_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_absolute_configuration ad
_chemical_formula_moiety         '0.25(C312 H444 N4 O48 P24 Pt12)'
_chemical_formula_sum            'C78 H111 N O12 P6 Pt3'
_chemical_formula_weight         2025.76
_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_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                90
_cell_formula_units_Z            8
_cell_length_a                   29.1614(16)
_cell_length_b                   29.1614(16)
_cell_length_c                   29.1614(16)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      56.48
_cell_measurement_theta_min      2.95
_cell_volume                     24798(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            170473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.243
_diffrn_reflns_theta_min         1.864
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.950
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1433 before and 0.1043 after correction.
The Ratio of minimum to maximum transmission is 0.4798.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       block
_exptl_crystal_F_000             8048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.159(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0847P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7453
_reflns_number_total             8540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02736a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        24798(4)
_cod_database_code               1572782
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.637
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.841(19)
 0.159(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C23-C22 = C24-C25 = C27-C26
 1.5 with sigma of 0.005
 P2-C23
 2.8 with sigma of 0.005
 C25-P2
 2.8 with sigma of 0.005
 C27-P2
 2.8 with sigma of 0.005
 P2-C24 \\sim P2-C22 \\sim P2-C26
 with sigma of 0.02
 O4-C8 \\sim O4A-C8
 with sigma of 0.02
 C27-C26 \\sim C24-C25 \\sim C23-C22
 with sigma of 0.02
 P2-C26 \\sim P2-C22
 with sigma of 0.02
 C26-C22 \\sim C26-C24 \\sim C24-C22
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O4 \\sim O4A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
P2 \\sim C22 \\sim C23 \\sim C27 \\sim C26 \\sim C24 \\sim C25: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
P1 \\sim C18 \\sim C20 \\sim C21 \\sim C19 \\sim C16 \\sim C17: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
6.a Riding coordinates:
 C25(H25A,H25B,H25C)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C16(H16A,H16B), C26(H26A,
 H26B), C24(H24A,H24B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C10(H10), C7(H7), C5(H5), C3(H3), C14(H14)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              74385
_shelx_hkl_checksum              28245
_shelx_fab_checksum              45125
_olex2_submission_special_instructions 'No special instructions were received'