Nitrogen-Based Chirality Effects in Novel Mixed Phosphorus/Nitrogen Ligands Applied to Palladium-Catalyzed Allylic Substitutions
Schnitzler, Verena; Nonglaton, Guillaume; Roussière, Hélène; Maillet, Céline; Evain, Michel; Janvier, Pascal; Bujoli, Bruno; Petit, Marc; Organometallics 27 (2008) 5997–; doi:10.1021/om800498a

data_4071975
_publ_section_title
;
 Nitrogen-Based Chirality Effects in Novel Mixed Phosphorus/Nitrogen
 Ligands Applied to Palladium-Catalyzed Allylic Substitutions
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5997
_journal_paper_doi               10.1021/om800498a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C28 H27 Br2 Cl2 N2 P Pd'
_chemical_formula_weight         759.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                91.974
_cell_angle_beta                 108.419
_cell_angle_gamma                109.78
_cell_formula_units_Z            1
_cell_length_a                   8.0388
_cell_length_b                   8.1586
_cell_length_c                   12.571
_cell_volume                     726.797
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15568
_diffrn_reflns_theta_full        30.97
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         6.51
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.45
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7191
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.0031
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                6647
_reflns_number_total             7191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om800498a_si_001.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        726.7972
_cod_original_formula_sum        'C28 H27 Br2 Cl2 N2 P1 Pd1'
_cod_database_code               4071975