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_4073675
_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         'C27 H26 N O6 P Pd S'
_chemical_formula_sum            'C27 H26 N O6 P Pd S'
_chemical_formula_weight         629.92
_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                 96.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.567(2)
_cell_length_b                   14.097(3)
_cell_length_c                   16.198(3)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.834
_cell_measurement_theta_min      2.286
_cell_volume                     2623.3(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0693
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17068
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.17
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_refine_diff_density_max         2.062
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     337
_refine_ls_number_reflns         6396
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_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0678P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4577
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700523m-file004.cif
_cod_data_source_block           svb13t
_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        2623.5(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073675