Palladium Catalysts for Norbornene Polymerization. A Study by NMR and Calorimetric Methods
Casares, Juan A.; Espinet, Pablo; Salas, Gorka; Organometallics 27 (2008) 3761–; doi:10.1021/om800264a

data_4071601
_publ_section_title
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 Palladium Catalysts for Norbornene Polymerization. A Study by NMR and
 Calorimetric Methods
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3761
_journal_paper_doi               10.1021/om800264a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C34 H29 As2 B F9 N Pd'
_chemical_formula_weight         889.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.501(13)
_cell_angle_beta                 97.285(13)
_cell_angle_gamma                116.804(12)
_cell_formula_units_Z            2
_cell_length_a                   10.910(8)
_cell_length_b                   11.633(9)
_cell_length_c                   16.125(12)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1763(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16924
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.657438
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
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_refine_diff_density_max         1.017
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8084
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_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0578P)^2^+2.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4824
_reflns_number_total             8084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800264a-file002.cif
_cod_data_source_block           go149bm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071601