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_4517860
_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         'C36 H57 Na O31'
_chemical_formula_sum            'C36 H57 Na O31'
_chemical_formula_weight         1008.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.57090(10)
_cell_length_b                   15.97420(10)
_cell_length_c                   26.59540(10)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.59
_cell_volume                     4915.78(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            151178
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.725
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0817P)^2^+3.1410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9764
_reflns_number_total             9844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c08594_si_003.cif
_cod_data_source_block           a-CD-MOF-Na
_cod_depositor_comments
;Adding full bibliography for 4517859--4517860.cif.

 Adding full bibliography for 4517859--4517860.cif.
;
_cod_database_code               4517860
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.96(12)
 0.04(12)
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, All O(H,H) groups
3. Restrained distances
 O1AA-C55
 1.5 with sigma of 0.01
4.a Rotating group:
 O0AA(H0AA,H0AB)
4.b Ternary CH refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
 C53(H53), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66)
4.c Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C51(H51A,H51B), C55(H55A,H55B), C63(H63A,H63B)
4.d Aromatic/amide H refined with riding coordinates:
 C56(H56)
4.e Idealised tetrahedral OH refined as rotating group:
 O14(H14), O7(H7), O10(H10), O15(H15), O5(H5), O8(H8), O13(H13), O1(H1),
 O11(H11), O16(H16), O12(H12), O9(H9), O2(H2), O1AA(H1AA)
;
_shelx_fab_checksum              4500
_olex2_submission_special_instructions 'No special instructions were received'