Adsorption and Separation of Reactive Aromatic Isomers and Generation and Stabilization of Their Radicals within Cadmium(II)-Triazole Metal-Organic Confined Space in a Single-Crystal-to-Single-Crystal Fashion
Qi-Kui Liu; Jian-Ping Ma; Yu-Bin Dong; Journal of the American Chemical Society 132 (2010) 7005–7017; doi:10.1021/ja101807c

data_4102437
_publ_section_title
;
 Adsorption and Separation of Reactive Aromatic Isomers and Generation and
 Stabilization of Their Radicals within Cadmium(II)-Triazole Metal-Organic
 Confined Space in a Single-Crystal-to-Single-Crystal Fashion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7005
_journal_page_last               7017
_journal_paper_doi               10.1021/ja101807c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C58 H44 Cd Cl2 N12 O12'
_chemical_formula_weight         1284.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.937(2)
_cell_length_b                   15.937(2)
_cell_length_c                   21.884(7)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.985
_cell_measurement_theta_min      2.257
_cell_volume                     5558(2)
_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      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29036
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0578
_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^)+(0.1044P)^2^+3.6342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                4566
_reflns_number_total             5188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101807c_si_003_04.cif
_cod_data_source_block           3
_cod_original_cell_volume        5559(2)
_cod_database_code               4102437