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_7236672
_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_sum            'C27 H18 Cu2 O11'
_chemical_formula_weight         645.49
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-17 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.6086(3)
_cell_length_b                   18.6086(3)
_cell_length_c                   23.4526(7)
_cell_measurement_reflns_used    6799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.8
_cell_volume                     7033.1(3)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6799
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.7784
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2696
_reflns_number_gt                1349
_reflns_number_total             2442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta10123f2.cif
_cod_data_source_block           dp_CCDC1
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7236672