Metal-Organic Framework Based on α-Cyclodextrin Gives High Ethylene Gas Adsorption Capacity and Storage Stability.
Li, Han; Shi, Linfan; Li, Chao; Fu, Xiong; Huang, Qiang; Zhang, Bin; ACS applied materials & interfaces 12 (2020) 34095–34104; doi:10.1021/acsami.0c08594

data_4517859
_publ_section_title
;
 Metal-Organic Framework Based on \a-Cyclodextrin Gives High Ethylene Gas
 Adsorption Capacity and Storage Stability.
;
_journal_issue                   30
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              34095
_journal_page_last               34104
_journal_paper_doi               10.1021/acsami.0c08594
_journal_volume                  12
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '0.5(C144 H168 K6 O120)'
_chemical_formula_sum            'C72 H84 K3 O60'
_chemical_formula_weight         2026.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.838(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.0120(18)
_cell_length_b                   14.0930(9)
_cell_length_c                   16.6128(16)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.4030
_cell_measurement_theta_min      3.8540
_cell_volume                     5351.5(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -73.00  11.00   0.50    3.00    --    0.00 -38.00-120.00  168
  2  \w     16.00  60.00   0.50    3.00    --    0.00  19.00-150.00   88
  3  \w    -52.00  11.00   0.50    3.00    --    0.00 -57.00 -30.00  126
  4  \w   -101.00  -9.00   0.50   12.00    --  -98.80  38.00   0.00  184
  5  \w    -52.00 -14.00   0.50   12.00    --  -98.80  38.00  60.00   76
  6  \w   -187.00 -98.00   0.50   12.00    --  -98.80 -38.00  90.00  178
  7  \w   -107.00 -44.00   0.50   12.00    --  -98.80  57.00-150.00  126
  8  \w   -148.00 -97.00   0.50   12.00    --  -98.80 -72.00 150.00  102
  9  \w   -112.00 -10.00   0.50   12.00    --  -98.80  57.00   0.00  204
 10  \w   -178.00 -90.00   0.50   12.00    --  -98.80 -72.00 -90.00  176
 11  \w   -109.00 -34.00   0.50   12.00    --  -98.80  38.00 -90.00  150
 12  \w   -160.00-110.00   0.50   12.00    --  -98.80 -38.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0428684000
_diffrn_orient_matrix_UB_12      0.0469945000
_diffrn_orient_matrix_UB_13      -0.0782901000
_diffrn_orient_matrix_UB_21      0.0168105000
_diffrn_orient_matrix_UB_22      -0.0732513000
_diffrn_orient_matrix_UB_23      -0.0572917000
_diffrn_orient_matrix_UB_31      -0.0492736000
_diffrn_orient_matrix_UB_32      -0.0662024000
_diffrn_orient_matrix_UB_33      0.0078068000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14268
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.276
_diffrn_reflns_theta_min         2.794
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2293
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                4381
_reflns_number_total             8077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c08594_si_002.cif
_cod_data_source_block           a-CD-MOF-K
_cod_depositor_comments
;Adding full bibliography for 4517859--4517860.cif.

 Adding full bibliography for 4517859--4517860.cif.
;
_cod_database_code               4517859
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.797
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.82(4)
 0.18(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(K01) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C35(H35), C34(H34), C31(H31), C28(H28), C7(H7), C33(H33), C10(H10), C9(H9A),
 C13(H13), C22(H22), C8(H8), C27(H27), C4(H4), C29(H29A), C19(H19), C21(H21),
 C15(H15), C11(H11), C25(H25), C32(H32), C1(H1), C23(H23), C17(H17), C14(H14),
 C5(H5), C3(H3), C20(H20), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C24(H24A,H24B), C18(H18A,H18B), C30(H30A,H30B), C12(H12A,
 H12B), C6(H6A,H6B)
4.c Idealised tetrahedral OH refined as rotating group:
 O29(H29), O9(H9)
;
_shelx_fab_checksum              48662
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.095
_oxdiff_exptl_absorpt_empirical_full_min 0.415