Multinuclear palladium(II) complexes from P-C and P-Cl bond cleavage in (RP,RP/SP,SP)-[PdCl2{1,2-(PtBuCl)2C2B10H10}]
Ilham Maulana; Peter Lonnecke; Evamarie Hey-Hawkins; Chem.Commun. 48 (2012) 10231–; doi:10.1039/c2cc35939a

data_7108447
_publ_section_title
;
 Multinuclear palladium(II) complexes from P-C and P-Cl bond cleavage in
 (RP,RP/SP,SP)-[PdCl2{1,2-(PtBuCl)2C2B10H10}]
;
_journal_name_full               Chem.Commun.
_journal_page_first              10231
_journal_paper_doi               10.1039/c2cc35939a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C41 H124 B60 Cl28 P12 Pd9'
_chemical_formula_weight         3587.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-07-19T19:37:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.058(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.419(3)
_cell_length_b                   21.459(3)
_cell_length_c                   35.595(5)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    207(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      3.47
_cell_volume                     13853(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      207(2)
_diffrn_detector_area_resol_mean 81.92
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\W scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            88773
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         23602
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.08
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+158.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                16749
_reflns_number_total             23602
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc35939a.txt
_cod_data_source_block           c1892fin
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7108447