Selective dimerization of a trinuclear mixed-metal sandwich complex: construction of an axially chiral metal skeleton.
Yamaura, Hiroshige; Yamamoto, Koji; Murahashi, Tetsuro; Chemical communications (Cambridge, England) 57 (2021) 9120–9123; doi:10.1039/d1cc03719f

data_7128856
_publ_section_title
;
 Selective dimerization of a trinuclear mixed-metal sandwich complex:
 construction of an axially chiral metal skeleton.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9120
_journal_page_last               9123
_journal_paper_doi               10.1039/d1cc03719f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C71 H63 B2 F8 Pd2 Pt4'
_chemical_formula_sum            'C71 H63 B2 F8 Pd2 Pt4'
_chemical_formula_weight         2083.05
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-07-05 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.1192(7)
_cell_angle_beta                 80.0982(7)
_cell_angle_gamma                75.3532(7)
_cell_formula_units_Z            2
_cell_length_a                   12.7384(3)
_cell_length_b                   15.0444(4)
_cell_length_c                   16.3890(4)
_cell_measurement_reflns_used    56192
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     2992.18(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71514
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.038
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.936
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1950.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.48
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0208P)^2^+10.2973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12530
_reflns_number_total             13682
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc03719f2.cif
_cod_data_source_block           PdPt2-dimer-PhCCPh
_cod_depositor_comments
'Adding full bibliography for 7128853--7128856.cif.'
_cod_original_cell_volume        2992.19(12)
_cod_database_code               7128856
_shelxl_version_number           2013-3
_shelx_res_checksum              4756