Square-Planar Palladium Complexes with TransDi- and Tribenzylphosphine Ligands Bearing O(CH2)4CH═CH2Substituents; Two- and Three-Fold Intramolecular Ring-Closing Metatheses
Han, Jun; Deng, Chao; Fang, Ru; Zhao, Deyang; Wang, Leyong; Gladysz, John A.; Organometallics 29 (2010) 3231–; doi:10.1021/om100536g

data_4066584
_publ_section_title
;
 Square-Planar Palladium Complexes with TransDi- and Tribenzylphosphine
 Ligands Bearing O(CH2)4CH&#x2550;CH2Substituents; Two- and Three-Fold
 Intramolecular Ring-Closing Metatheses
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3231
_journal_paper_doi               10.1021/om100536g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C72 H95 Cl2 O6 P2 Pd'
_chemical_formula_sum            'C72 H95 Cl2 O6 P2 Pd'
_chemical_formula_weight         1295.72
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.635(2)
_cell_angle_beta                 98.258(3)
_cell_angle_gamma                112.841(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8159(17)
_cell_length_b                   13.927(2)
_cell_length_c                   24.832(4)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.19
_cell_volume                     3396.9(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18520
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     646
_refine_ls_number_reflns         13040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                8038
_reflns_number_total             13040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100536g_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4066584