Ethylene Polymerization by Sterically Crowded Palladium(II) Complexes that Contain Bis(heterocycle)methane Ligands
Burns, Christopher T.; Jordan, Richard F.; Organometallics 26 (2007) 6737–; doi:10.1021/om700768j

data_4073975
_publ_section_title
;
 Ethylene Polymerization by Sterically Crowded Palladium(II) Complexes
 that Contain Bis(heterocycle)methane Ligands
;
_journal_issue                   27
_journal_name_full               Organometallics
_journal_page_first              6737
_journal_paper_doi               10.1021/om700768j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C40.5 H38 Cl9.5 N2 Pd'
_chemical_formula_weight         995.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.310(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.494(3)
_cell_length_b                   13.882(3)
_cell_length_c                   21.230(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4193.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39551
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.7375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Intensities corrected based on redundancy using program SADABS 
(G. Sheldrick, Bruker Analytical Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+19.6437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                6961
_reflns_number_total             7409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700768j-file004.cif
_cod_data_source_block           chris08s
_cod_original_sg_symbol_H-M      'P 21/ c'
_cod_original_formula_sum        'C40.50 H38 Cl9.50 N2 Pd'
_cod_database_code               4073975