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_4066587
_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 H102 Cl2 O6 P2 Pd'
_chemical_formula_sum            'C72 H102 Cl2 O6 P2 Pd'
_chemical_formula_weight         1302.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.646(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1978(12)
_cell_length_b                   17.296(2)
_cell_length_c                   15.5357(13)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.43
_cell_volume                     3761.1(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20037
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0625
_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          0.1375
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                5252
_reflns_number_total             7337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100536g_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3761.1(7)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4066587