A hydrostable cage-based MOF with open metal sites and Lewis basic sites immobilized in the pore surface for efficient separation and purification of natural gas and C<sub>2</sub>H<sub>2</sub>.
Jiang, Zhenzhen; Zou, Ying; Xu, Tingting; Fan, Lihui; Zhou, Ping; He, Yabing; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3553–3561; doi:10.1039/d0dt00402b

data_7703595
_publ_section_title
;
 A hydrostable cage-based MOF with open metal sites and Lewis basic sites
 immobilized in the pore surface for efficient separation and purification
 of natural gas and C<sub>2</sub>H<sub>2</sub>.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3553
_journal_page_last               3561
_journal_paper_doi               10.1039/d0dt00402b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '[Cu4OL3(H2O)].3.5DMF'
_chemical_formula_sum            'C49.5 H50.5 Cu4 N9.5 O17.5'
_chemical_formula_weight         1312.65
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-02 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   18.4889(6)
_cell_length_b                   18.4889(6)
_cell_length_c                   55.2602(18)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     16359.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_number            46837
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.465
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_description       block
_exptl_crystal_F_000             8040
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_exptl_crystal_size_mid          0.110
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_refine_diff_density_min         -3.245
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3811
_reflns_number_total             4170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00402b2.cif
_cod_data_source_block           ZJNU-15
_cod_depositor_comments          'Adding full bibliography for 7703595.cif.'
_cod_original_cell_volume        16359.3(12)
_cod_original_formula_sum        'C49.50 H50.50 Cu4 N9.50 O17.50'
_cod_database_code               7703595
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              82883
_shelx_fab_checksum              1116