Application of a chiral metal-organic framework in enantioselective separation
Mohan Padmanaban; Philipp Muller; Christian Lieder; Kristina Gedrich; Ronny Grunker; Volodymyr Bon; Irena Senkovska; Sandra Baumgartner; Sabine Opelt; Silvia Paasch; Eike Brunner; Frank Glorius; Elias Klemm; Stefan Kaskel; Chem.Commun. 47 (2011) 12089–; doi:10.1039/c1cc14893a

data_7107012
_publ_section_title
;
 Application of a chiral metal-organic framework in enantioselective
 separation
;
_journal_name_full               Chem.Commun.
_journal_page_first              12089
_journal_paper_doi               10.1039/c1cc14893a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C54 H30 N O15 Zn4'
_chemical_formula_sum            'C54 H30 N O15 Zn4'
_chemical_formula_weight         1194.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   41.414(6)
_cell_length_b                   41.414(6)
_cell_length_c                   17.637(3)
_cell_measurement_temperature    296(2)
_cell_volume                     26197(7)
_computing_cell_refinement       'XDS (Kabsh, 2010)'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS (Kabsh, 2010)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_source         'BESSY II MX BL14.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            83244
_diffrn_reflns_theta_full        32.24
_diffrn_reflns_theta_max         32.24
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.348(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         28628
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                20890
_reflns_number_total             28628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14893a.txt
_cod_data_source_block           kg448
_cod_original_sg_symbol_H-M      'P 6(3)'
_cod_database_code               7107012