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_7119086
_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         'C128 H78 B2 Cl2 F48 Pd4'
_chemical_formula_sum            'C128 H78 B2 Cl2 F48 Pd4'
_chemical_formula_weight         3046.07
_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                81.3277(9)
_cell_angle_beta                 79.8346(9)
_cell_angle_gamma                77.6849(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2381(6)
_cell_length_b                   15.6226(7)
_cell_length_c                   28.2509(12)
_cell_measurement_reflns_used    40675
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.01
_cell_volume                     6001.1(4)
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_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  0.1431
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            102135
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3012.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         27404
_refine_ls_number_restraints     76
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                9958
_reflns_number_total             27404
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc01536k2.cif
_cod_data_source_block           masai
_cod_original_cell_volume        6001.1(5)
_cod_database_code               7119086