Changes in Coordination of Sterically Demanding Hybrid Imidazolylphosphine Ligands on Pd(0) and Pd(II)
Douglas B. Grotjahn; Yi Gong; Lev Zakharov; James A. Golen; Arnold L. Rheingold; Journal of the American Chemical Society 128 (2006) 438–453; doi:10.1021/ja054779u

data_4110358
_publ_section_title
;
 Changes in Coordination of Sterically Demanding Hybrid
 Imidazolylphosphine Ligands on Pd(0) and Pd(II)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              438
_journal_page_last               453
_journal_paper_doi               10.1021/ja054779u
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C18 H28 Br N2 P Pd'
_chemical_formula_weight         489.70
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 99.8240(10)
_cell_angle_gamma                90.00
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_cell_length_a                   9.5657(7)
_cell_length_b                   16.3449(12)
_cell_length_c                   12.8255(10)
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_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      28.30
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
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_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      0
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_exptl_crystal_F_000             984
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_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0712
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054779usi20050716_085045.cif
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