Construction of Ultrastable Porphyrin Zr Metal-Organic Frameworks through Linker Elimination
Dawei Feng; Wan-Chun Chung; Zhangwen Wei; Zhi-Yuan Gu; Hai-Long Jiang; Ying-Pin Chen; Donald J. Darensbourg; Hong-Cai Zhou; Journal of the American Chemical Society 135 (2013) 17105–17110; doi:10.1021/ja408084j

data_4121119
_publ_section_title
;
 Construction of Ultrastable Porphyrin Zr Metal-Organic Frameworks through
 Linker Elimination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17105
_journal_page_last               17110
_journal_paper_doi               10.1021/ja408084j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C144 H72 N12 O64 Zr15'
_chemical_formula_sum            'C144 H72 N12 O64 Zr15'
_chemical_formula_weight         4362.44
_chemical_name_common            PCN224No
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 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            4
_cell_length_a                   38.465(18)
_cell_length_b                   38.465(18)
_cell_length_c                   38.465(18)
_cell_measurement_reflns_used    7996
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      15.15
_cell_measurement_theta_min      2.25
_cell_volume                     56911(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1968
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            226679
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.509
_exptl_crystal_description       Cuibc
_exptl_crystal_F_000             8528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.373
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.662
_refine_ls_R_factor_all          0.2231
_refine_ls_R_factor_gt           0.1729
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4091
_refine_ls_wR_factor_ref         0.4400
_reflns_number_gt                3257
_reflns_number_total             4510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408084j_si_004.cif
_cod_data_source_block           e:\xray\pcn224~1\dwpcn2~1\workse~1\3
_cod_original_cell_volume        56911(46)
_cod_database_code               4121119