Single enantiomer, chiral donor-acceptor metal complexes from bisoxazoline pseudoracemates.
Atkins, Jeffery M.; Moteki, Shin A.; Dimagno, Stephen G.; Takacs, James M.; Organic letters 8 (2006) 2759–2762; doi:10.1021/ol060836s

data_1506015
_publ_section_title
;
 Single enantiomer, chiral donor-acceptor metal complexes from
 bisoxazoline pseudoracemates.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2759
_journal_page_last               2762
_journal_paper_doi               10.1021/ol060836s
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C49 H46 N6 O4 Zn'
_chemical_formula_weight         848.32
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.455(2)
_cell_length_b                   17.755(4)
_cell_length_c                   22.107(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4103.7(14)
_computing_cell_refinement       'Bruker AXS SMART/SAINTPLUS'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINTPLUS'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART Apex'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31429
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_type   'multiscan from SADABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0735P)^2^+4.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                6731
_reflns_number_total             7185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060836ssi20060405_100710.cif
_cod_data_source_block           sa51nonsadx
_cod_original_cell_volume        4103.9(14)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1506015