Structure and Reactivity of "Unusual" N-Heterocyclic Carbene (NHC) Palladium Complexes Synthesized from Imidazolium Salts
Hélène Lebel; Marc K. Janes; André B. Charette; Steven P. Nolan; Journal of the American Chemical Society 126 (2004) 5046–5047; doi:10.1021/ja049759r

data_4112508
_publ_contact_author_address
;
    D\'epartement de Chimie
    Universit\'e de Montr\'eal
    C.P. 6128, Succ. Centre-ville
    Montr\'eal, Qu\'ebec
    Canada H3C 3J7
;
_publ_contact_author_email       andre.charette@umontreal.ca
_publ_contact_author_fax         '+1 514 343 5900'
_publ_contact_author_name        'Dr Andr\'e B. Charette'
_publ_contact_author_phone       '+1 514 343 6283'
_publ_section_title
;
 Structure and Reactivity of "Unusual" N-Heterocyclic Carbene (NHC)
 Palladium Complexes Synthesized from Imidazolium Salts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5046
_journal_page_last               5047
_journal_paper_doi               10.1021/ja049759r
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C42 H48 Cl2 N4 Pd'
_chemical_formula_sum            'C42 H48 Cl2 N4 Pd'
_chemical_formula_weight         786.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
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_cell_length_b                   10.9732(6)
_cell_length_c                   32.3863(18)
_cell_measurement_reflns_used    5920
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      54.16
_cell_measurement_theta_min      2.73
_cell_volume                     14227.0(14)
_computing_cell_refinement       'SMART (Bruker, 1999)'
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_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59616
_diffrn_reflns_theta_full        55.12
_diffrn_reflns_theta_max         55.12
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.00
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_exptl_absorpt_coefficient_mu    4.401
_exptl_absorpt_correction_T_max  0.2000
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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_density_meas      ?
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             4896
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.463(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14412
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                7675
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049759rsi20040114_030554.cif
_cod_data_source_block           char95
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        14226.9(14)
_cod_database_code               4112508