Formation and coordination modes of the C(4)E(4) moiety (E = COOMe) bound to two palladium(ii) moieties.
Murahashi, Tetsuro; Okuno, Taketoshi; Usui, Kentaro; Takase, Kohei; Otani, Toshiaki; Ogoshi, Sensuke; Kurosawa, Hideo; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2383–2387; doi:10.1039/c0dt01169j

data_7014798
_publ_section_title
;
 Formation and coordination modes of the C(4)E(4) moiety (E = COOMe)
 bound to two palladium(ii) moieties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2383
_journal_page_last               2387
_journal_paper_doi               10.1039/c0dt01169j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C58 H57 F12 N5 O8 P4 Pd2'
_chemical_formula_sum            'C58 H57 F12 N5 O8 P4 Pd2'
_chemical_formula_weight         1516.79
_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
_cell_angle_alpha                77.524(3)
_cell_angle_beta                 66.951(3)
_cell_angle_gamma                82.563(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9256(11)
_cell_length_b                   16.5884(13)
_cell_length_c                   15.9770(13)
_cell_measurement_reflns_used    14032
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.71
_cell_volume                     3311.8(5)
_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  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13520
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.500
_refine_diff_density_max         2.370
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     831
_refine_ls_number_reflns         10459
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
17.9591 10.4241 14.4235
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                10459
_reflns_number_total             13520
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            C0DT01169J.TXT
_cod_data_source_block           kuroken___________________
_cod_database_code               7014798