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_4115661
_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            'C41 H75 B F4 N2 P2 Pt'
_chemical_formula_weight         939.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
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_cell_length_b                   16.533(4)
_cell_length_c                   21.360(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.6
_cell_volume                     4297.7(17)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
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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         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_T_max  .76
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       bar
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_refine_ls_structure_factor_coef F
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_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_ref         .04
_reflns_d_resolution_high        .58
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_reflns_Friedel_coverage         0
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_reflns_limit_h_min              0
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_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ja010628p_1.cif
_cod_data_source_block           pth
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_formula_sum        'C41 H75 B1 F4 N2 P2 Pt1'
_cod_database_code               4115661