Isoreticular Chiral Metal-Organic Frameworks for Asymmetric Alkene Epoxidation: Tuning Catalytic Activity by Controlling Framework Catenation and Varying Open Channel Sizes
Feijie Song; Cheng Wang; Joseph M. Falkowski; Liqing Ma; Wenbin Lin; Journal of the American Chemical Society 132 (2010) 15390–15398; doi:10.1021/ja1069773

data_4103409
_publ_section_title
;
 Isoreticular Chiral Metal-Organic Frameworks for Asymmetric Alkene
 Epoxidation: Tuning Catalytic Activity by Controlling Framework
 Catenation and Varying Open Channel Sizes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15390
_journal_page_last               15398
_journal_paper_doi               10.1021/ja1069773
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C192 Cl6 Mn6 N12 O38 Zn8'
_chemical_formula_weight         4147.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   none
_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                   29.6688(5)
_cell_length_b                   29.6688(5)
_cell_length_c                   72.7125(11)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.99
_cell_volume                     55429.3(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1331
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            30233
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  0.5471
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             12192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.719
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.2226
_refine_ls_R_factor_gt           0.1484
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3760
_refine_ls_wR_factor_ref         0.4163
_reflns_number_gt                3066
_reflns_number_total             7459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1069773_si_002_1.cif
_cod_data_source_block           CMOF1
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4103409