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_4115662
_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            'C45 H46 B Cl4 F4 I N2 P2 Pt'
_chemical_formula_weight         1227.42
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.9890(10)
_cell_length_b                   15.9700(10)
_cell_length_c                   15.5860(10)
_cell_measurement_reflns_used    7961
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      1.69
_cell_volume                     4726.5(5)
_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
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
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_diffrn_reflns_av_R_equivalents  .070
_diffrn_reflns_av_sigmaI/netI    .111
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            97594
_diffrn_reflns_theta_max         37.68
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  .77
_exptl_absorpt_correction_T_min  .51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .1
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .015
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_ref         .053
_reflns_d_resolution_high        .581
_reflns_d_resolution_low         12.019
_reflns_Friedel_coverage         0
_reflns_limit_h_max              32
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              0
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_reflns_limit_l_min              0
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_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ja010628p_2.cif
_cod_data_source_block           dmpt
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_formula_sum        'C45 H46 B1 Cl4 F4 I1 N2 P2 Pt1'
_cod_database_code               4115662