Exceptional adsorption-induced cluster and network deformation in the flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS.
Bon, Volodymyr; Klein, Nicole; Senkovska, Irena; Heerwig, Andreas; Getzschmann, Jürgen; Wallacher, Dirk; Zizak, Ivo; Brzhezinskaya, Maria; Mueller, Uwe; Kaskel, Stefan; Physical chemistry chemical physics : PCCP 17 (2015) 17471–17479; doi:10.1039/c5cp02180d

data_7220736
_publ_section_title
;
 Exceptional adsorption-induced cluster and network deformation in the
 flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray
 diffraction and EXAFS.
;
_journal_issue                   26
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              17471
_journal_page_last               17479
_journal_paper_doi               10.1039/c5cp02180d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C54 H72 N2 Ni2 O8'
_chemical_formula_weight         994.52
_chemical_name_common            C2H4@DUT-8(Ni)
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2014-10-24
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2014-11-14 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0138
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   20.4460
_cell_length_b                   16.4661
_cell_length_c                   9.3532
_cell_volume                     3141.180
_diffrn_ambient_temperature      169
_diffrn_detector                 'Area detector'
_diffrn_detector_type            'VANTEC 2000 detector (Bruker)'
_diffrn_measurement_method       '2 Theta scan'
_diffrn_radiation_monochromator  'silicium monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   Synchrotron
_exptl_crystal_colour            'green powder'
_exptl_crystal_recrystallization_method 'phase transition'
_pd_instr_location
;
KMC-2 beamline HZB (Berlin)
;
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        50.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        2250
_pd_meas_scan_method             step
_pd_prep_pressure                92
_pd_prep_temperature             169
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        50.0000
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_prof_R_factor        18.48
_pd_proc_ls_prof_wR_factor       29.57
_pd_proc_wavelength              1.5406
_pd_spec_mounting                'close cycle He cryostat with Be domes'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   block
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_cod_data_source_file            c5cp02180d2.cif
_cod_data_source_block           DUT8_lp_C2H4
_cod_depositor_comments
'Adding full bibliography for 7220735--7220737.cif.'
_cod_original_sg_symbol_H-M      P21/M
_cod_database_code               7220736