Inhibitory Role of Carbon Monoxide in Palladium(II)-Catalyzed Nonalternating Ethene/Carbon Monoxide Copolymerizations and the Synthesis of Polyethene-block-poly(ethene-alt-carbon monoxide)
Newsham, David K.; Borkar, Sachin; Sen, Ayusman; Conner, David M.; Goodall, Brian L.; Organometallics 26 (2007) 3636–; doi:10.1021/om700523m

data_4073674
_publ_section_title
;
 Inhibitory Role of Carbon Monoxide in Palladium(II)-Catalyzed
 Nonalternating Ethene/Carbon Monoxide Copolymerizations and the Synthesis
 of Polyethene-block-poly(ethene-alt-carbon monoxide)
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3636
_journal_paper_doi               10.1021/om700523m
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C26 H26 N O5 P Pd S'
_chemical_formula_sum            'C26 H26 N O5 P Pd S'
_chemical_formula_weight         601.91
_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                 97.515(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.484(5)
_cell_length_b                   13.828(6)
_cell_length_c                   16.239(6)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.354
_cell_measurement_theta_min      2.317
_cell_volume                     2556.6(18)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0535
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16469
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.10
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.052
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                4561
_reflns_number_total             6269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700523m-file003.cif
_cod_data_source_block           svb12s
_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 
;
_cod_original_cell_volume        2556.5(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073674