Synthesis of the homochiral metal-organic framework DUT-129 based on a chiral dicarboxylate linker with 6 stereocenters.
Kutzscher, Christel; Müller, Daniel; Notzon, Andreas; Stoeck, Ulrich; Bon, Volodymyr; Senkovska, Irena; Kaskel, Stefan; Glorius, Frank; CrystEngComm  (2017) –; doi:10.1039/C7CE00410A

data_7228033
_publ_section_title
;
 Synthesis of the homochiral metal-organic framework DUT-129 based on a
 chiral dicarboxylate linker with 6 stereocenters.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00410A
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C52 H60 N4 O8 Zn'
_chemical_formula_weight         934.41
_chemical_name_systematic        DUT-129
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-05 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   32.490(5)
_cell_length_b                   32.490(5)
_cell_length_c                   25.780(5)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      4.51
_cell_volume                     27213(8)
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_unetI/netI     0.3164
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12946
_diffrn_reflns_point_group_measured_fraction_full 0.456
_diffrn_reflns_point_group_measured_fraction_max 0.446
_diffrn_reflns_theta_full        32.098
_diffrn_reflns_theta_max         34.140
_diffrn_reflns_theta_min         3.315
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.538
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.684
_exptl_crystal_description       block
_exptl_crystal_F_000             5928
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.045(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         12946
_refine_ls_number_restraints     485
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                4869
_reflns_number_total             12946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00410a2.cif
_cod_data_source_block           i4m_sq
_cod_original_cell_volume        27213(9)
_cod_database_code               7228033
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              79166
_shelx_fab_checksum              96115