Tuning Water Sorption in Highly Stable Zr(IV)-Metal-Organic Frameworks through Local Functionalization of Metal Clusters.
Zhang, Yong-Zheng; He, Tao; Kong, Xiang-Jing; Lv, Xiu-Liang; Wu, Xue-Qian; Li, Jian-Rong; ACS applied materials & interfaces 10 (2018) 27868–27874; doi:10.1021/acsami.8b09333

data_4515316
_publ_section_title
;
 Tuning Water Sorption in Highly Stable Zr(IV)-Metal-Organic Frameworks
 through Local Functionalization of Metal Clusters.
;
_journal_issue                   33
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              27868
_journal_page_last               27874
_journal_paper_doi               10.1021/acsami.8b09333
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C102 H54 O35 Zr6'
_chemical_formula_weight         2386.77
_space_group_crystal_system      cubic
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.8831(2)
_cell_length_b                   32.8831(2)
_cell_length_c                   32.8831(2)
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    173(10)
_cell_measurement_theta_max      74.0140
_cell_measurement_theta_min      4.4350
_cell_volume                     35556.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(10)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.011
_diffrn_reflns_theta_max         67.011
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_description       block
_exptl_crystal_F_000             9488
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
; 
 Flack x determined using 3368 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10593
_refine_ls_number_restraints     742
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8959
_reflns_number_total             10593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b09333_si_003.cif
_cod_data_source_block           BUT-46B
_cod_original_cell_volume        35556.4(6)
_cod_database_code               4515316
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              60186
_shelx_hkl_checksum              19767
_shelx_fab_checksum              5070