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_7128853
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C30 H27 B2 F8 N Pd2 Pt'
_chemical_formula_sum            'C30 H27 B2 F8 N Pd2 Pt'
_chemical_formula_weight         983.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                90.0000
_cell_angle_beta                 90.775(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.0000(17)
_cell_length_b                   11.736(2)
_cell_length_c                   14.406(3)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      3.17
_cell_volume                     1521.5(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22815
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.170
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.809
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.59
_refine_diff_density_min         -7.51
_refine_ls_abs_structure_details
;
 Flack x determined using 1700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2451
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5156
_reflns_number_total             6885
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc03719f2.cif
_cod_data_source_block           Pd2Pt(PhCCPh)1(CH3CN)2
_cod_depositor_comments
'Adding full bibliography for 7128853--7128856.cif.'
_cod_database_code               7128853
_shelxl_version_number           2014-1
_shelx_res_checksum              42245