Asymmetric catalysis using self-assembled chiral bidentate P,P-ligands.
Takacs, James M.; Reddy, D. Sahadeva; Moteki, Shin A.; Wu, Di; Palencia, Hector; Journal of the American Chemical Society 126 (2004) 4494–4495; doi:10.1021/ja049873+

data_4122232
_publ_section_title
;
 Asymmetric catalysis using self-assembled chiral bidentate P,P-ligands.
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_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4494
_journal_page_last               4495
_journal_paper_doi               10.1021/ja049873+
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C52 H46 N4 O4 Zn'
_chemical_formula_weight         856.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.32(3)
_cell_angle_beta                 89.55(3)
_cell_angle_gamma                66.18(3)
_cell_formula_units_Z            2
_cell_length_a                   9.927(2)
_cell_length_b                   10.958(2)
_cell_length_c                   20.985(4)
_cell_measurement_reflns_used    19051
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.346
_cell_volume                     2072.2(9)
_computing_cell_refinement       'Bruker AXS SMART/SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    'Bruker AXS SHELXTL'
_computing_publication_material  'Bruker AXS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker AXS SMART Apex CCD'
_diffrn_measurement_method       '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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24521
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.5693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                9059
_reflns_number_total             9715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049873%2Bsi20040107_053355.cif
_cod_data_source_block           bzbox2
_cod_original_cell_volume        2072.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122232