o-Diarylphosphinoferrocene Sulfonate Palladium Systems for Nonalternating Ethene–Carbon Monoxide Copolymerization
Chen, Chao; Anselment, Timo M. J.; Fröhlich, Roland; Rieger, Bernhard; Kehr, Gerald; Erker, Gerhard; Organometallics 30 (2011) 5248–; doi:10.1021/om200628r

data_4065218
_publ_section_title
;
 o-Diarylphosphinoferrocene Sulfonate Palladium Systems for Nonalternating
 Ethene--Carbon Monoxide Copolymerization
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5248
_journal_paper_doi               10.1021/om200628r
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C29 H28 Cl Fe N O3.5 P Pd S'
_chemical_formula_weight         707.25
_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                 92.582(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2424(3)
_cell_length_b                   9.4608(2)
_cell_length_c                   17.4506(4)
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2843.77(10)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17847
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0464P)^2^+2.3098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4717
_reflns_number_total             6772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200628r_si_002.cif
_cod_data_source_block           erk5086
_cod_original_cell_volume        2843.8(1)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C29 H28 Cl Fe N O3.50 P Pd S'
_cod_database_code               4065218