Stable porphyrin Zr and Hf metal‒organic frameworks featuring 2.5 nm cages: high surface areas, SCSC transformations and catalyses
Zheng, Jun; Wu, Mingyan; Jiang, Feilong; Su, Weiping; Hong, Maochun; Chem. Sci. 6 (2015) 3466–; doi:10.1039/C5SC00213C

data_1518957
_publ_section_title
;
 Stable porphyrin Zr and Hf metal--organic frameworks featuring 2.5 nm
 cages: high surface areas, SCSC transformations and catalyses
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3466
_journal_paper_doi               10.1039/C5SC00213C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C216 H124 Cu3 N12 O32 Zr6'
_chemical_formula_weight         4137.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.4213(2)
_cell_length_b                   25.4213(2)
_cell_length_c                   25.4213(2)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      72.9050
_cell_measurement_theta_min      3.8700
_cell_volume                     16428.3(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.150
_diffrn_reflns_theta_min         3.888
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.418
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2087
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.435
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+9.8505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2496
_reflns_number_total             3192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00213c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1518956--1518959.cif.'
_cod_original_cell_volume        16428.3(4)
_cod_database_code               1518957
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
_shelx_res_checksum              25394