Isolated π-Interaction Sites in Mesoporous MOF Backbone for Repetitive and Reversible Dynamics in Water.
Xu, Xiaohui; Li, Shenhui; Liu, Qi; Liu, Zhiyu; Yan, Wei; Zhao, Ligong; Zhang, Wenhao; Zhang, Liang; Deng, Feng; Cong, Hengjiang; Deng, Hexiang; ACS applied materials & interfaces 11 (2019) 973–981; doi:10.1021/acsami.8b19211

data_4515432
_publ_section_title
;
 Isolated \p-Interaction Sites in Mesoporous MOF Backbone for Repetitive
 and Reversible Dynamics in Water.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              973
_journal_page_last               981
_journal_paper_doi               10.1021/acsami.8b19211
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         '0.5(C216 N12 O32 Zr6)'
_chemical_formula_sum            'C108 N6 O16 Zr3'
_chemical_formula_weight         1910.80
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.4167(2)
_cell_length_b                   25.4167(2)
_cell_length_c                   25.4167(2)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.11
_cell_measurement_theta_min      2.46
_cell_volume                     16419.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45465
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        58.899
_diffrn_reflns_theta_max         58.899
_diffrn_reflns_theta_min         1.738
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.5760.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.386
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0786
_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^)+(0.1600P)^2^+13.5765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1811
_reflns_number_total             2115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b19211_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        16419.4(4)
_cod_database_code               4515432
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 C3_$3-C3 \\sim C4_$3-C4 \\sim C3_$2-C3_$1 \\sim C4_$2-C4_$1
 with sigma of 0.02
 C7_$2-C7_$3 \\sim C7_$1-C7 \\sim C8_$3-C8_$2 \\sim C8-C8_$1
 with sigma of 0.02
 C7_$2-C7_$1 \\sim C8-C8_$3 \\sim C7_$3-C7 \\sim C8_$1-C8_$2
 with sigma of 0.02
 C6-C7_$1 \\sim C9-C8_$3
 with sigma of 0.02
2. Restrained planarity
 C7_$1, C7_$2, C8, C8_$3
 with sigma of 0.1
 C7, C7_$3, C8_$1, C8_$2
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C8 \\sim C9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(N1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.1
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5)
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
4. Others
 Fixed Sof: C7(0.5) C8(0.5) C3(0.5) C4(0.5)
;
_shelx_res_checksum              85441
_shelx_hkl_checksum              14834
_shelx_fab_checksum              9946
_olex2_submission_special_instructions 'No special instructions were received'