An Exceptionally Stable, Porphyrinic Zr Metal-Organic Framework Exhibiting pH-Dependent Fluorescence
Hai-Long Jiang; Dawei Feng; Kecheng Wang; Zhi-Yuan Gu; Zhangwen Wei; Ying-Pin Chen; Hong-Cai Zhou; Journal of the American Chemical Society 135 (2013) 13934–13938; doi:10.1021/ja406844r

data_4120804
_publ_section_title
;
 An Exceptionally Stable, Porphyrinic Zr Metal-Organic Framework
 Exhibiting pH-Dependent Fluorescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13934
_journal_page_last               13938
_journal_paper_doi               10.1021/ja406844r
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C48 H26 N4 O16 Zr3'
_chemical_formula_sum            'C48 H26 N4 O16 Zr3'
_chemical_formula_weight         1188.39
_chemical_name_common            PCN225
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :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            8
_cell_length_a                   16.581(5)
_cell_length_b                   16.581(5)
_cell_length_c                   78.30(2)
_cell_measurement_reflns_used    6225
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.20
_cell_volume                     21527(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_number            102518
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0936P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                3333
_reflns_number_total             5921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406844r_si_002.cif
_cod_data_source_block           e:\xray\pcn225~1\work\1
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4120804