A NbO-type MOF based on an aromatic-rich and N-functionalized diisophthalate ligand for high-performance acetylene storage and purification
Li, Saidan; Wu, Jing; Gao, Xiaoxia; He, Minghui; Wang, Yao; Wang, Xia; He, Yabing; CrystEngComm 20 (2018) 7178–; doi:10.1039/C8CE01585F

data_7231616
_publ_section_title
;
 A NbO-type MOF based on an aromatic-rich and N-functionalized
 diisophthalate ligand for high-performance acetylene storage and
 purification
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7178
_journal_paper_doi               10.1039/C8CE01585F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C28 H16 Cu2 N2 O10'
_chemical_formula_weight         667.51
_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_Hall  '-R 3 2"'
_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
_audit_update_record
;
2018-09-06 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.5209(3)
_cell_length_b                   18.5209(3)
_cell_length_c                   39.0171(9)
_cell_measurement_reflns_used    2829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8
_cell_measurement_theta_min      1
_cell_volume                     11590.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    '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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            2829
_diffrn_reflns_theta_full        73.86
_diffrn_reflns_theta_max         73.86
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2829
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2141
_reflns_number_total             2829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01585f2.cif
_cod_data_source_block           ZJNU-93
_cod_depositor_comments          'Adding full bibliography for 7231616.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7231616