Oxidative Addition of the Imidazolium Cation to Zerovalent Ni, Pd, and Pt: A Combined Density Functional and Experimental Study
David S. McGuinness; Kingsley J. Cavell; Brian F. Yates; Brian W. Skelton; Allan H. White; Journal of the American Chemical Society 123 (2001) 8317–8328; doi:10.1021/ja010628p

data_4115664
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Oxidative Addition of the Imidazolium Cation to Zerovalent Ni, Pd, and
 Pt: A Combined Density Functional and Experimental Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8317
_journal_page_last               8328
_journal_paper_doi               10.1021/ja010628p
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C43 H79 B Cl4 F4 N2 P2 Pt'
_chemical_formula_weight         1109.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_length_c                   15.1892(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.4
_cell_volume                     2480.2(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
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_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
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_computing_structure_solution    xtal
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;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_T_max  .78
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_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         .039
_reflns_d_resolution_high        .578
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_reflns_Friedel_coverage         0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
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_reflns_threshold_expression     'F    > 4.00 sig(F   )'
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_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C43 H79 B1 Cl4 F4 N2 P2 Pt1'
_cod_database_code               4115664