Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin.
Kato, Satoshi; Otake, Ken-Ichi; Chen, Haoyuan; Akpinar, Isil; Buru, Cassandra T.; Islamoglu, Timur; Snurr, Randall Q.; Farha, Omar K.; Journal of the American Chemical Society 141 (2019) 2568–2576; doi:10.1021/jacs.8b12525

data_4128175
_publ_section_title
;
 Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound
 Uremic Toxin from Human Serum Albumin.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2568
_journal_page_last               2576
_journal_paper_doi               10.1021/jacs.8b12525
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C88 H44 O36 S2 Zr6'
_chemical_formula_sum            'C88 H44 O36 S2 Zr6'
_chemical_formula_weight         2288.67
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-09-16 deposited with the CCDC.
2018-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.403(6)
_cell_length_b                   39.403(6)
_cell_length_c                   16.379(3)
_cell_measurement_reflns_used    2212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.82
_cell_measurement_theta_min      2.39
_cell_volume                     22023(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2261
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.497
_diffrn_reflns_theta_max         21.497
_diffrn_reflns_theta_min         1.379
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.207
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1162
_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^)+(0.1760P)^2^+169.8942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3200
_refine_ls_wR_factor_ref         0.3451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3164
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12525_si_003.cif
_cod_data_source_block           NU-1000-p-cresolsulfate
_cod_original_cell_volume        22023(8)
_cod_database_code               4128175
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              83235
_shelx_hkl_checksum              209
_shelx_fab_checksum              58767