A mechanistic insight into metal-cluster pi-envelopment: a dual binding mode involving bent and planar ligand-conformers
Kohei Masai; Katsunori Shirato; Koji Yamamoto; Yuki Kurashige; Tetsuro Murahashi; Chem.Commun. 52 (2016) 6427–; doi:

data_7119085
_publ_section_title
;
 A mechanistic insight into metal-cluster pi-envelopment: a dual binding
 mode involving bent and planar ligand-conformers
;
_journal_name_full               Chem.Commun.
_journal_page_first              6427
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C122 H74 B2 F48 Pd4'
_chemical_formula_sum            'C122 H74 B2 F48 Pd4'
_chemical_formula_weight         2899.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.4372(12)
_cell_angle_beta                 110.5262(11)
_cell_angle_gamma                102.2713(12)
_cell_formula_units_Z            1
_cell_length_a                   13.2706(7)
_cell_length_b                   15.2693(9)
_cell_length_c                   16.3133(9)
_cell_measurement_reflns_used    20764
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.11
_cell_volume                     2887.5(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0658
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            53156
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.660
_refine_diff_density_min         -2.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13176
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0824P)^2^+5.5259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                9536
_reflns_number_total             13176
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc01536k2.cif
_cod_data_source_block           40107-257_another_isomer_b
_cod_database_code               7119085