Porous Metalloporphyrinic Frameworks Constructed from Metal 5,10,15,20-Tetrakis(3,5-biscarboxylphenyl)porphyrin for Highly Efficient and Selective Catalytic Oxidation of Alkylbenzenes
Xiu-Li Yang; Ming-Hua Xie; Chao Zou; Yabing He; Banglin Chen; Michael O'Keeffe; Chuan-De Wu; Journal of the American Chemical Society 134 (2012) 10638–10645; doi:10.1021/ja303728c

data_4118148
_publ_section_title
;
 Porous Metalloporphyrinic Frameworks Constructed from Metal
 5,10,15,20-Tetrakis(3,5-biscarboxylphenyl)porphyrin for Highly Efficient
 and Selective Catalytic Oxidation of Alkylbenzenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10638
_journal_page_last               10645
_journal_paper_doi               10.1021/ja303728c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C52 H32 Cd5 Cl3 Mn N4 O22'
_chemical_formula_weight         1788.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_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            8
_cell_length_a                   24.135(7)
_cell_length_b                   29.200(9)
_cell_length_c                   31.833(9)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.98
_cell_measurement_theta_min      4.11
_cell_volume                     22434(11)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w 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  0.1550
_diffrn_reflns_av_sigmaI/netI    0.2280
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9898
_diffrn_reflns_theta_full        58.98
_diffrn_reflns_theta_max         58.98
_diffrn_reflns_theta_min         4.11
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    9.375
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       block
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.2568
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0069P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                726
_reflns_number_total             3974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303728c_si_002_3.cif
_cod_data_source_block           MPF_3
_cod_original_cell_volume        22435(11)
_cod_database_code               4118148