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_4071976
_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            'C43 H0 Br2 F6 N2 P Pd Sb'
_chemical_formula_weight         1077.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3604(9)
_cell_length_b                   19.1190(6)
_cell_length_c                   22.510(2)
_cell_volume                     4458.8(6)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56412
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         6.40
_exptl_absorpt_coefficient_mu    2.892
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.6045
_exptl_crystal_F_000             2192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.92
_refine_ls_goodness_of_fit_ref   1.79
_refine_ls_number_parameters     534
_refine_ls_number_reflns         15086
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.0361
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000484F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                12599
_reflns_number_total             15086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om800498a_si_002.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        4458.7(6)
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_original_formula_sum        'C43 H0 Br2 F6 N2 P1 Pd1 Sb1'
_cod_database_code               4071976