Three-Dimensional Porous Metal-Metalloporphyrin Framework Consisting of Nanoscopic Polyhedral Cages
Xi-Sen Wang; Le Meng; Qigan Cheng; Chungsik Kim; Lukasz Wojtas; Matthew Chrzanowski; Yu-Sheng Chen; X. Peter Zhang; Shengqian Ma; Journal of the American Chemical Society 133 (2011) 16322–16325; doi:10.1021/ja204339e

data_4106950
_publ_section_title
;
 Three-Dimensional Porous Metal-Metalloporphyrin Framework Consisting of
 Nanoscopic Polyhedral Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16322
_journal_page_last               16325
_journal_paper_doi               10.1021/ja204339e
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'Cu2 CuC36H16N4O8'
_chemical_formula_sum            'C36 H16 Cu3 N4 O10'
_chemical_formula_weight         855.15
_chemical_name_common            MMPF-1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/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                   18.615(7)
_cell_length_b                   18.615(7)
_cell_length_c                   36.321(14)
_cell_measurement_reflns_used    3877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      2.3
_cell_volume                     12586(8)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.4033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6184
_diffrn_reflns_theta_full        11.73
_diffrn_reflns_theta_max         11.73
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_description       plate
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0960
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                864
_reflns_number_total             3236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204339e_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        12586(9)
_cod_database_code               4106950