Combining <i>In Situ</i> Techniques (XRD, IR, and <sup>13</sup>C NMR) and Gas Adsorption Measurements Reveals CO<sub>2</sub>-Induced Structural Transitions and High CO<sub>2</sub>/CH<sub>4</sub> Selectivity for a Flexible Metal-Organic Framework JUK-8.
Roztocki, Kornel; Rauche, Marcus; Bon, Volodymyr; Kaskel, Stefan; Brunner, Eike; Matoga, Dariusz; ACS applied materials & interfaces 13 (2021) 28503–28513; doi:10.1021/acsami.1c07268

data_4518785
_publ_section_title
;
 Combining <i>In Situ</i> Techniques (XRD, IR, and <sup>13</sup>C NMR) and
 Gas Adsorption Measurements Reveals CO<sub>2</sub>-Induced Structural
 Transitions and High CO<sub>2</sub>/CH<sub>4</sub> Selectivity for a
 Flexible Metal-Organic Framework JUK-8.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              28503
_journal_page_last               28513
_journal_paper_doi               10.1021/acsami.1c07268
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C34 H24 N6 O7 Zn'
_chemical_formula_weight         693.96
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.653(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9782(13)
_cell_length_b                   18.5080(14)
_cell_length_c                   26.157(2)
_cell_measurement_reflns_used    5546
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4290
_cell_measurement_theta_min      3.3410
_cell_volume                     8050.0(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics
;
  ORTEP-3 for Windows (Farrugia, 2012); MERCURY (Version
  1.4; Macrae et al., 2008)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.732
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.732
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14164
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.476
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.880
_exptl_transmission_factor_min   0.827
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.1193
_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^)+(0.1724P)^2^+82.9453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3288
_refine_ls_wR_factor_ref         0.3510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4712
_reflns_number_total             7442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c07268_si_004.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4518783--4518785.cif.'
_cod_original_cell_volume        8050.1(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518785
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.880
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_oxdiff_exptl_absorpt_empirical_full_max 1.349
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              64557
_shelx_hkl_checksum              3179
_shelx_fab_checksum              62117