Exploring the Effect of Ligand-Originated MOF Isomerism and Methoxy Group Functionalization on Selective Acetylene/Methane and Carbon Dioxide/Methane Adsorption Properties in Two NbO-Type MOFs.
Wang, Yao; He, Minghui; Gao, Xiaoxia; Li, Saidan; Xiong, Shunshun; Krishna, Rajamani; He, Yabing; ACS applied materials & interfaces 10 (2018) 20559–20568; doi:10.1021/acsami.8b05216

data_4515281
_publ_section_title
;
 Exploring the Effect of Ligand-Originated MOF Isomerism and Methoxy Group
 Functionalization on Selective Acetylene/Methane and Carbon
 Dioxide/Methane Adsorption Properties in Two NbO-Type MOFs.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              20559
_journal_page_last               20568
_journal_paper_doi               10.1021/acsami.8b05216
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C28 H20 Cu2 O12'
_chemical_formula_weight         675.54
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.6707(9)
_cell_length_b                   18.6707(9)
_cell_length_c                   39.262(6)
_cell_measurement_reflns_used    17305
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      0.997
_cell_volume                     11853(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17305
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3077
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.603
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.603
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2430
_reflns_number_gt                1301
_reflns_number_total             1795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b05216_si_003.cif
_cod_data_source_block           ZJNU-59
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               4515281