The selective formation of neutral, heteroleptic zinc(ii) complexes via self-discrimination of chiral bisoxazoline racemates and pseudoracemates
Takacs, James M.; Hrvatin, Paul M.; Atkins, Jeffery M.; Reddy, D. Sahadeva; Clark, Joanna L.; New Journal of Chemistry 29 (2005) 263–; doi:10.1039/b413439g

data_7050048
_publ_section_title
;
 The selective formation of neutral, heteroleptic zinc(ii) complexes
 via self-discrimination of chiral bisoxazoline racemates and
 pseudoracemates
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              263
_journal_paper_doi               10.1039/b413439g
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C46 H39 N5 O4 Zn'
_chemical_formula_weight         791.19
_space_group_IT_number           1
_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                73.1460(10)
_cell_angle_beta                 88.6230(10)
_cell_angle_gamma                86.9430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7889(6)
_cell_length_b                   10.8866(6)
_cell_length_c                   17.2241(9)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.471
_cell_volume                     1933.32(18)
_computing_cell_refinement       'Bruker AXS SMART/SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    'Bruker 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 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART Spex'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23488
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            shard
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         17235
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.5107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                16737
_reflns_number_total             17235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413439g.txt
_cod_data_source_block           jtch3sadx
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7050048