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_4346862
_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         'C14 H10 O4'
_chemical_formula_sum            'C14 H10 O4'
_chemical_formula_weight         242.22
_chemical_name_common            'Biphenyl dicarboxylic acid'
_chemical_name_systematic        'Biphenyl-4,4'-dicarboxylic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.991(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3346(19)
_cell_length_b                   3.6746(5)
_cell_length_c                   19.146(2)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      3.22
_cell_volume                     1042.1(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 0.952
_diffrn_measured_fraction_theta_max 0.945
_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_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1003
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         27.928
_diffrn_reflns_theta_min         2.324
_diffrn_source                   synchrotron
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0774 before and 0.0572 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0659 before and 0.0480 after correction.
 The Ratio of minimum to maximum transmission is 0.76.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 6272 reflections, Rint = 0.0569
 (3966 with I > 3sig(I), Rint = 0.0535)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0790P)^2^+0.5480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                916
_reflns_number_total             1003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02257_si_001.cif
_cod_data_source_block           soe-bplinker-twin5
_cod_database_code               4346862
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.417(3) 0.583(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: H002(0.5) H001(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C006(H006), C007(H007)
;
_shelx_res_checksum              11411
_shelx_hkl_checksum              28405
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'