Unique syndio-selectivity in CO/styrene copolymerization reaction catalyzed by palladium complexes with 2-(2'-oxazolinyl)-1,10-phenanthrolines.
Meduri, Angelo; Cozzula, Daniela; D'Amora, Angela; Zangrando, Ennio; Gladiali, Serafino; Milani, Barbara; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7474–7484; doi:10.1039/c2dt30157a

data_7019293
_publ_section_title
;
 Unique syndio-selectivity in CO/styrene copolymerization reaction
 catalyzed by palladium complexes with
 2-(2'-oxazolinyl)-1,10-phenanthrolines.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7474
_journal_page_last               7484
_journal_paper_doi               10.1039/c2dt30157a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C46 H40 N6 O2 Pd2 2+, 2(Cl 1-)'
_chemical_formula_sum            'C46 H40 Cl2 N6 O2 Pd2'
_chemical_formula_weight         992.54
_space_group_IT_number           95
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.527(3)
_cell_length_b                   16.527(3)
_cell_length_c                   17.005(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4644.8(18)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius, Supergui'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28058
_diffrn_reflns_theta_full        57.87
_diffrn_reflns_theta_max         57.87
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    7.638
_exptl_absorpt_correction_T_max  0.2323
_exptl_absorpt_correction_T_min  0.1340
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Quadratic fit to sin(theta)/lambda - 18 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0196P)^2^+46.4302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                1222
_reflns_number_total             2988
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30157a.txt
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 4322'
_cod_database_code               7019293