Self-assembled tetranuclear palladium catalysts that produce high molecular weight linear polyethylene.
Shen, Zhongliang; Jordan, Richard F.; Journal of the American Chemical Society 132 (2010) 52–53; doi:10.1021/ja909473y

data_4101644
_publ_section_title
;
 Self-assembled tetranuclear palladium catalysts that produce high
 molecular weight linear polyethylene.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              52
_journal_page_last               53
_journal_paper_doi               10.1021/ja909473y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C50 H72.5 Cl1.5 Li N3 O10 P Pd S2'
_chemical_formula_weight         1137.21
_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                 90.933(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.704(5)
_cell_length_b                   34.391(15)
_cell_length_c                   14.836(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      1.81
_cell_volume                     5461(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1891
_diffrn_reflns_av_sigmaI/netI    0.2211
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51645
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.2595
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          1.141
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2418
_reflns_number_gt                3212
_reflns_number_total             9883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909473y_si_004.cif
_cod_data_source_block           zhon11z
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C50 H72.50 Cl1.50 Li N3 O10 P Pd S2'
_cod_database_code               4101644