Interpenetrated Metal-Organic Frameworks with <b>ftw</b> Topology and Versatile Functions.
Duan, Zhigang; Li, Yue; Xiao, Xue; Huang, Xiaoli; Li, Xiaoteng; Li, Yiyang; Zhang, Chong; Zhang, Hang; Li, Lin; Lin, Zhihua; Zhao, Yonggang; Huang, Wei; ACS applied materials & interfaces 12 (2020) 18715–18722; doi:10.1021/acsami.0c03336

data_4517563
_publ_section_title
;
 Interpenetrated Metal-Organic Frameworks with <b>ftw</b> Topology and
 Versatile Functions.
;
_journal_issue                   16
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              18715
_journal_page_last               18722
_journal_paper_doi               10.1021/acsami.0c03336
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C231 H144 O32 Zr6'
_chemical_formula_weight         3978.77
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   35.6432(9)
_cell_length_b                   35.6432(9)
_cell_length_c                   43.654(3)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.29
_cell_volume                     48029(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    0.232
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_description       block
_exptl_crystal_F_000             12156
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10345
_refine_ls_number_restraints     730
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1295P)^2^+74.5080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6736
_reflns_number_total             10345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c03336_si_002.cif
_cod_data_source_block           Zr-IAM-4
_cod_depositor_comments
'Adding full bibliography for 4517562--4517563.cif.'
_cod_database_code               4517563
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              87436
_shelx_hkl_checksum              52316
_shelx_fab_checksum              32696