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_4346860
_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         'C22 H14 O4, C3 H7 N O'
_chemical_formula_sum            'C25 H21 N O5'
_chemical_formula_weight         415.43
_chemical_name_common            'binaphthyl dicarboxylic acid'
_chemical_name_systematic        '1,1'-binaphthyl-4,4'-dicarboxylic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_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                63.8550(10)
_cell_angle_beta                 77.0380(10)
_cell_angle_gamma                79.0970(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0298(4)
_cell_length_b                   11.1665(5)
_cell_length_c                   11.4109(5)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.547
_cell_measurement_theta_min      2.327
_cell_volume                     1001.15(8)
_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)'
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_computing_structure_refinement  'XL Ver. 2014/7. (Sheldrick, 2015)'
_computing_structure_solution    'XS Ver. 2013/1. (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.03
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.617
_diffrn_reflns_theta_min         2.192
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9569
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_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0611 before and 0.0452 after correction. The Ratio of minimum to maximum transmission is 0.9569. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0628P)^2^+0.3049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5323
_reflns_number_total             6708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02257_si_006.cif
_cod_data_source_block           lp-bndc_a
_cod_original_cell_volume        1001.16(8)
_cod_database_code               4346860
_olex2_refinement_description
;
;
_shelx_res_checksum              12431
_shelx_hkl_checksum              24512
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'