Catalytic C−C Coupling Reactions at Nickel by C−F Activation of a Pyrimidine in the Presence of a C−Cl Bond: The Crucial Role of Highly Reactive Fluoro Complexes
Steffen, Andreas; Sladek, Marianna I.; Braun, Thomas; Neumann, Beate; Stammler, Hans-Georg; Organometallics 24 (2005) 4057–; doi:10.1021/om050080l

data_4075809
_publ_section_title
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 Catalytic C&#x2212;C Coupling Reactions at Nickel by C&#x2212;F
 Activation of a Pyrimidine in the Presence of a C&#x2212;Cl Bond:&#x00A0;
 The Crucial Role of Highly Reactive Fluoro Complexes
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_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4057
_journal_paper_doi               10.1021/om050080l
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C40 H30 Cl F3 N2 P2 Pd'
_chemical_formula_sum            'C40 H30 Cl F3 N2 P2 Pd'
_chemical_formula_weight         799.45
_chemical_name_systematic        ?
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.910
_cell_volume                     3464.18(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD '
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.30
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_refine_ls_R_factor_all          0.0350
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.4080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
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_reflns_number_gt                8536
_reflns_number_total             10090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050080lsi20050204_083317.cif
_cod_data_source_block           compound6
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4075809