Integration of accessible secondary metal sites into MOFs for H2S removal
Nickerl, Georg; Leistner, Matthias; Helten, Stella; Bon, Volodymyr; Senkovska, Irena; Kaskel, Stefan; Inorg. Chem. Front. 1 (2014) 325–; doi:10.1039/C3QI00093A

data_4348001
_publ_section_title
;
 Integration of accessible secondary metal sites into MOFs for H2S removal
;
_journal_issue                   4
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              325
_journal_paper_doi               10.1039/C3QI00093A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C84 H48 O32 Zr6'
_chemical_formula_weight         2116.54
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.896(3)
_cell_length_b                   26.896(3)
_cell_length_c                   26.896(3)
_cell_measurement_reflns_used    357
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      3.54
_cell_volume                     19456(4)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    Diamond
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_sigmaI/netI    0.1439
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4307
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9897
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                537
_reflns_number_total             977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00093a2.cif
_cod_data_source_block           UiO67
_cod_original_cell_volume        19458(4)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4348001