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_7108446
_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            'C44 H124 B50 Cl34 P10 Pd8'
_chemical_formula_weight         3560.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2012-07-19T15:34:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.7240(10)
_cell_angle_beta                 78.974(2)
_cell_angle_gamma                86.0590(10)
_cell_formula_units_Z            2
_cell_length_a                   15.7564(10)
_cell_length_b                   18.3526(13)
_cell_length_c                   20.8596(14)
_cell_measurement_reflns_used    6318
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.27
_cell_volume                     5906.4(7)
_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      208(2)
_diffrn_detector_area_resol_mean 81.92
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.061
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30585
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
All poorly defined and most likely disordered solvent molecules
(CH2Cl2) had been deleted from the primary solution. Attempts
to identify and describe all solvent molecules had been not
successful. The calculated void of 1211 A^3^ / 18mol = 67(A^3^)
correlates well with an expected volume for one solvent molecule.
;
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         20641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                11725
_reflns_number_total             20641
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc35939a.txt
_cod_data_source_block           c1291fin
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108446