Blocking bimolecular activation pathways leads to different regioselectivity in metal-organic framework catalysis
Teng Zhang; Feijie Song; Wenbin Lin; Chem.Commun. 48 (2012) 8766–; doi:10.1039/c2cc34033j

data_7108223
_publ_section_title
;
 Blocking bimolecular activation pathways leads to different
 regioselectivity in metal-organic framework catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              8766
_journal_paper_doi               10.1039/c2cc34033j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C180 Co6 N12 O44 Zn8'
_chemical_formula_weight         3910.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           209
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_space_group_name_H-M   'F 4 3 2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.5687(2)
_cell_length_b                   41.5687(2)
_cell_length_c                   41.5687(2)
_cell_measurement_temperature    100(2)
_cell_volume                     71828.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25931
_diffrn_reflns_theta_full        36.30
_diffrn_reflns_theta_max         36.30
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.811
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.859
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.1222
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3281
_refine_ls_wR_factor_ref         0.3434
_reflns_number_gt                771
_reflns_number_total             1459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34033j.txt
_cod_data_source_block           col1salen_f432
_cod_original_sg_symbol_H-M      F432
_cod_database_code               7108223