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_4346859
_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(C384 H96 O128 Zr24)'
_chemical_formula_sum            'C96 H24 O32 Zr6'
_chemical_formula_weight         2236.47
_chemical_name_common            UiO-67-Me
_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_hydrogens   difmap
_audit_creation_date             2015-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8690(3)
_cell_length_b                   26.8690(3)
_cell_length_c                   26.8690(3)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.65
_cell_volume                     19397.9(4)
_computing_cell_refinement       'APEX2 v2014.11-0 (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, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XS (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 0.980
_diffrn_measured_fraction_theta_max 0.984
_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_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10712
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         30.418
_diffrn_reflns_theta_min         2.653
_diffrn_source                   synchrotron
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1000 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.8748.
The \l/2 correction factor is 0.00400.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.766
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0342P)^2^+27.3035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1245
_reflns_number_total             1290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02257_si_009.cif
_cod_data_source_block           soesc30s_sq
_cod_original_cell_volume        19397.9(6)
_cod_database_code               4346859
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Others
 Fixed Sof: O003(0.08333) O1(0.08333) C2(0.5) C3(0.5) C0AA(0.25) H2(0.5)
;
_shelx_res_checksum              23822
_shelx_hkl_checksum              15345
_shelx_fab_checksum              8130
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'