Efficient extraction of inorganic selenium from water by a Zr metal‒organic framework: investigation of volumetric uptake capacity and binding motifs
Drout, Riki J.; Howarth, Ashlee J.; Otake, Ken-ichi; Islamoglu, Timur; Farha, Omar K.; CrystEngComm  (2018) –; doi:10.1039/C8CE00992A

data_7231303
_publ_section_title
;
 Efficient extraction of inorganic selenium from water by a Zr
 metal--organic framework: investigation of volumetric uptake capacity and
 binding motifs
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE00992A
_journal_year                    2018
_chemical_formula_moiety         'C18 H6 Hf6 O33.08 Se1.56'
_chemical_formula_sum            'C18 H6 Hf6 O33.08 Se1.56'
_chemical_formula_weight         1945.95
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-06-11 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.286(9)
_cell_length_b                   35.286(9)
_cell_length_c                   35.286(9)
_cell_measurement_reflns_used    591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.36
_cell_measurement_theta_min      6.52
_cell_volume                     43935(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2229
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10188
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        58.493
_diffrn_reflns_theta_max         58.493
_diffrn_reflns_theta_min         6.518
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    11.073
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            no-color
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             13821
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1502
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0997P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                946
_reflns_number_total             1502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00992a2.cif
_cod_data_source_block           Hf-MOF-808-SeO3
_cod_original_cell_volume        43936(34)
_cod_database_code               7231303
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              71121
_shelx_fab_checksum              81420