The first example of metallocene-like coordination mode of THBQ4−: A mixed-valence heptanucler palladium complex [Pd7(THBQ)2(tben)6](PF6)4
Asato, Eiji; Kyan, Ayano; Madanbashi, Tomokura; Tamura, Toshihide; Tadokoro, Makoto; Mizuno, Motohiro; Chemical Communications 46 (2010) 1227–; doi:10.1039/b919854g

data_7105258
_publ_section_title
;
 The first example of metallocene-like coordination mode of
 THBQ4&#x2212;: A mixed-valence heptanucler palladium complex
 [Pd7(THBQ)2(tben)6](PF6)4
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              1227
_journal_paper_doi               10.1039/b919854g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C192 H192 N12 O12 Pd7, 4(P F6), 3(C2 H3 N)'
_chemical_formula_sum            'C198 H201 F24 N15 O12 P4 Pd7'
_chemical_formula_weight         4307.52
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   19.3100(7)
_cell_length_b                   19.3100(7)
_cell_length_c                   40.620(2)
_cell_measurement_reflns_used    11282
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.2
_cell_volume                     13117.0(10)
_computing_cell_refinement       'CrystalClear (Rigaku & RAC 1996)'
_computing_data_collection       'CrystalClear (Rigaku & RAC 1996)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.037
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            32304
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6564.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     1252
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^+120.7983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                6317
_reflns_number_total             6609
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b919854g.txt
_cod_data_source_block           '_sc0574'
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_original_formula_sum        'C198 H201 F24 N15 O12 P4 Pd7 '
_cod_database_code               7105258