Interplay of Metalloligand and Organic Ligand to Tune Micropores within Isostructural Mixed-Metal Organic Frameworks (M'MOFs) for Their Highly Selective Separation of Chiral and Achiral Small Molecules
Madhab C. Das; Qunsheng Guo; Yabing He; Jaheon Kim; Cong-Gui Zhao; Kunlun Hong; Shengchang Xiang; Zhangjing Zhang; K. Mark Thomas; Rajamani Krishna; Banglin Chen; Journal of the American Chemical Society 134 (2012) 8703–8710; doi:10.1021/ja302380x

data_4117964
_publ_section_title
;
 Interplay of Metalloligand and Organic Ligand to Tune Micropores within
 Isostructural Mixed-Metal Organic Frameworks (M'MOFs) for Their Highly
 Selective Separation of Chiral and Achiral Small Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8703
_journal_page_last               8710
_journal_paper_doi               10.1021/ja302380x
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_sum            'C52 H52 Cd3 Cu N6 O16'
_chemical_formula_weight         1417.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 95.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.537(3)
_cell_length_b                   10.1920(8)
_cell_length_c                   18.2312(13)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.31
_cell_volume                     7501.4(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41962
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       blue
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    'SHELX-XL riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15961
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                11475
_reflns_number_total             15961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302380x_si_002.cif
_cod_data_source_block           M'MOF4
_cod_original_cell_volume        7501.5(10)
_cod_database_code               4117964