A robust etb-type metal-organic framework showing polarity-exclusive adsorption of acetone over methanol for their azeotropic mixture.
Hu, Han; Zhu, Jiaxing; Yang, Feilong; Chen, Zhenxia; Deng, Mingli; Weng, Linhong; Ling, Yun; Zhou, Yaming; Chemical communications (Cambridge, England)  (2019) –; doi:10.1039/c9cc02439e

data_7123388
_publ_section_title
;
 A robust etb-type metal-organic framework showing polarity-exclusive
 adsorption of acetone over methanol for their azeotropic mixture.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/c9cc02439e
_journal_year                    2019
_chemical_formula_sum            'C22 H20 O11 Zn2'
_chemical_formula_weight         591.12
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-28 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
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_cell_length_b                   27.660(7)
_cell_length_c                   17.978(5)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.79
_cell_measurement_theta_min      2.67
_cell_volume                     11912(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35650
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.838
_diffrn_reflns_theta_min         3.858
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       rod
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.400
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_exptl_crystal_size_min          0.020
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5186
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_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0492
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+32.0631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4486
_reflns_number_total             5186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02439e2.cif
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_cod_original_cell_volume        11912(7)
_cod_database_code               7123388
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_shelx_estimated_absorpt_t_min   0.536
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_shelx_res_checksum              71609