Regioselective functionalization of iminophosphoranes through Pd-mediated C-H bond activation: C-C and C-X bond formation.
Aguilar, David; Navarro, Rafael; Soler, Tatiana; Urriolabeitia, Esteban P.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10422–10431; doi:10.1039/c003241g

data_7025774
_publ_section_title
;
 Regioselective functionalization of iminophosphoranes through Pd-mediated
 C-H bond activation: C-C and C-X bond formation.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10422
_journal_page_last               10431
_journal_paper_doi               10.1039/c003241g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C50 H44 N2 O4 P2 Pd2, 2(C4 H10 O)'
_chemical_formula_sum            'C58 H64 N2 O6 P2 Pd2'
_chemical_formula_weight         1159.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_cell_length_a                   14.3627(3)
_cell_length_b                   19.7929(3)
_cell_length_c                   20.9124(4)
_cell_measurement_reflns_used    49008
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      28.7845
_cell_measurement_theta_min      2.7082
_cell_volume                     5387.3(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_molecular_graphics
;
SHELXTL Rel. 6.12/V (Sheldrick, Acta Cryst. 2008, A64, 112-122)
;
_computing_publication_material
;
SHELX-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122)'
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122)
;
_computing_structure_solution
;
SHELXL-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122)
;
_diffrn_ambient_temperature      150(1)
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_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.19
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         18641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+3.7320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                14702
_reflns_number_total             18641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c003241g.txt
_cod_data_source_block           tati
_cod_original_cell_volume        5387.30(17)
_cod_database_code               7025774