Selective adsorption of C2H2 and CO2 from CH4 in an isoreticular series of MOFs constructed from unsymmetrical diisophthalate linkers and the effect of alkoxy group functionalization on gas adsorption
Chen, Fengli; Wang, Yao; Bai, Dongjie; He, Minghui; Gao, Xiaoxia; He, Yabing; Journal of Materials Chemistry A 6 (2018) 3471–; doi:10.1039/C7TA10123F

data_7236670
_publ_section_title
;
 Selective adsorption of C2H2 and CO2 from CH4 in an isoreticular series
 of MOFs constructed from unsymmetrical diisophthalate linkers and the
 effect of alkoxy group functionalization on gas adsorption
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3471
_journal_paper_doi               10.1039/C7TA10123F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C26 H16 Cu2 O10 [4DMF.H2O]'
_chemical_formula_sum            'C38 H46 Cu2 N4 O15'
_chemical_formula_weight         925.87
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1p98kt
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.6937(6)
_cell_length_b                   18.6937(6)
_cell_length_c                   23.5643(14)
_cell_measurement_reflns_used    115435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     7131.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            115435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.258
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_platon_squeeze_details
' the residual electron density of 1028 electrons per unit cell was tentatively assigned to 4 DMF and 1 H2O, which were mainly established according to the elemental analysis'
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0602
_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^)+(0.1071P)^2^+1.1494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1889
_reflns_number_total             3063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta10123f2.cif
_cod_data_source_block           ZJNU-71
_cod_original_cell_volume        7131.4(6)
_cod_database_code               7236670
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              51104