UiO-67-type Metal-Organic Frameworks with Enhanced Water Stability and Methane Adsorption Capacity.
Øien-Ødegaard, Sigurd; Bouchevreau, Boris; Hylland, Knut; Wu, Lianpao; Blom, Richard; Grande, Carlos; Olsbye, Unni; Tilset, Mats; Lillerud, Karl P.; Inorganic chemistry 55 (2016) 1986–1991; doi:10.1021/acs.inorgchem.5b02257

data_4346863
_publ_section_title
;
 UiO-67-type Metal-Organic Frameworks with Enhanced Water Stability and
 Methane Adsorption Capacity.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1986
_journal_page_last               1991
_journal_paper_doi               10.1021/acs.inorgchem.5b02257
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.25(C463.3 O122.96 Zr24), 2.67(O1)'
_chemical_formula_sum            'C115.83 O33.41 Zr6'
_chemical_formula_weight         2472.89
_chemical_name_common            UiO-67-BN
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8167(2)
_cell_length_b                   26.8167(2)
_cell_length_c                   26.8167(2)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      3.49
_cell_volume                     19284.8(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker AXS, 2014)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker AXS, 2014)'
_computing_molecular_graphics    'Diamond v4.0.1 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL Ver. 2014/7. (Sheldrick, 2015)'
_computing_structure_solution    'XS Ver. 2013/1. (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 13.6986
_diffrn_detector_type            'Marmosaic 225'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_collimation    'Rh-coated Si focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7600
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10300
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.892
_diffrn_reflns_theta_min         3.495
_diffrn_source                   synchrotron
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0698 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4809
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0505P)^2^+32.3117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1232
_reflns_number_total             1314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02257_si_002.cif
_cod_data_source_block           lp20-fc80_a
_cod_original_cell_volume        19284.8(4)
_cod_database_code               4346863
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C1)
Uanis(C4) = Uanis(C12)
Uanis(C0AA) = Uanis(C1AA)
Uanis(C0AA) = Uanis(C17) = Uanis(C1AA) = Uanis(C3)
2. Others
 Sof(C004)=Sof(C005)=Sof(C006)=Sof(C4)=Sof(C1AA)=Sof(C0AA)=Sof(C12)=Sof(C19)=
 Sof(C1)=Sof(C3)=Sof(C17)=0.25*FVAR(2)
 Sof(O002)=0.5*FVAR(2)
 Fixed Sof: O1(0.08333) O2(0.08333) O0AA(0.05556) O3(0.035)
 Fixed X: O3(0.5)
 Fixed Y: O3(0.550301)
 Fixed Z: O3(0.653001)
;
_shelx_res_checksum              37710
_shelx_hkl_checksum              7089
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'