Intramolecular Metal‒Metal Bond Rearrangement in a Pt2PdHg Heterometallic Cluster Forming a HgI‒PdICovalent Bond
Hosokawa, Aya; Kure, Bunsho; Nakajima, Takayuki; Nakamae, Kanako; Tanase, Tomoaki; Organometallics 30 (2011) 6063–; doi:10.1021/om2008524

data_4065497
_publ_section_title
;
 Intramolecular Metal--Metal Bond Rearrangement in a Pt2PdHg
 Heterometallic Cluster Forming a HgI--PdICovalent Bond
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6063
_journal_paper_doi               10.1021/om2008524
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C87 H86 Cl10 Hg2 I6 N2 P6 Pd Pt2 '
_chemical_formula_sum            'C87 H86 Cl10 Hg2 I6 N2 P6 Pd Pt2'
_chemical_formula_weight         3359.21
_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'
_cell_angle_alpha                76.635(11)
_cell_angle_beta                 89.427(11)
_cell_angle_gamma                65.709(6)
_cell_formula_units_Z            2
_cell_length_a                   15.374(4)
_cell_length_b                   17.862(4)
_cell_length_c                   21.368(6)
_cell_measurement_reflns_used    13270
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5180(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48120
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.994
_exptl_absorpt_correction_T_max  0.202
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3124.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.34
_refine_ls_extinction_coef       0.00010(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         22945
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                19087
_reflns_number_total             22945
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om2008524_si_002.cif
_cod_data_source_block           '_complex4''
_cod_original_cell_volume        5179(2)
_cod_original_formula_sum        'C87 H86 Cl10 Hg2 I6 N2 P6 Pd Pt2 '
_cod_database_code               4065497