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_7108224
_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            'C150 Co5 N10 O41 Zn4'
_chemical_formula_weight         3153.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.9269(9)
_cell_length_b                   19.2699(10)
_cell_length_c                   50.450(3)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.41
_cell_measurement_theta_min      2.45
_cell_volume                     17427.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16349
_diffrn_reflns_theta_full        36.42
_diffrn_reflns_theta_max         36.42
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3106
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.246(19)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.471
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                2935
_reflns_number_total             4129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34033j.txt
_cod_data_source_block           cosalenpp_i222
_cod_original_cell_volume        17427.8(15)
_cod_original_sg_symbol_H-M      I222
_cod_database_code               7108224