Ethylene Polymerization by Palladium Alkyl Complexes Containing Bis(aryl)phosphino-toluenesulfonate Ligands
Vela, Javier; Lief, Graham R.; Shen, Zhongliang; Jordan, Richard F.; Organometallics 26 (2007) 6624–; doi:10.1021/om700869c

data_4074063
_publ_section_title
;
 Ethylene Polymerization by Palladium Alkyl Complexes Containing
 Bis(aryl)phosphino-toluenesulfonate Ligands
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6624
_journal_paper_doi               10.1021/om700869c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C30 H36 N O5 P Pd S Si, C1.5 H3 Cl3'
_chemical_formula_sum            'C31.5 H39 Cl3 N O5 P Pd S Si'
_chemical_formula_weight         815.53
_chemical_melting_point          459
_chemical_name_common            1a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 104.454(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.269(2)
_cell_length_b                   18.043(3)
_cell_length_c                   16.306(3)
_cell_measurement_reflns_used    33584
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.71
_cell_volume                     3495.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33584
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Blessing,R. H. Acta Cryst. 1995, A51, 33-38 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1675
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.121
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6177
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_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0325
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+2.8405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5467
_reflns_number_total             6177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700869c-file003.cif
_cod_data_source_block           gram01s
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3495.6(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4074063