Merging open metal sites and Lewis basic sites in a NbO-type metal-organic framework for improved C2H2/CH4 and CO2/CH4 separation.
Song, Chengling; Hu, Jiayi; Ling, Yajing; Feng, Yunlong; Chen, De-Li; He, Yabing; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14823–14829; doi:10.1039/c5dt02089a

data_7035821
_publ_section_title
;
 Merging open metal sites and Lewis basic sites in a NbO-type
 metal-organic framework for improved C2H2/CH4 and CO2/CH4 separation.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14823
_journal_page_last               14829
_journal_paper_doi               10.1039/c5dt02089a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C10 H4 Cu N O5'
_chemical_formula_weight         281.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_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
;
2015-03-28 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.7626(3)
_cell_length_b                   18.7626(3)
_cell_length_c                   37.7902(14)
_cell_measurement_temperature    293(2)
_cell_volume                     11521.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26432
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8492
_exptl_absorpt_correction_T_min  0.7563
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1685P)^2^+11.6409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                2714
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02089a2.cif
_cod_data_source_block           2014061e_0m
_cod_depositor_comments          'Adding full bibliography for 7035821.cif.'
_cod_original_cell_volume        11521.1(5)
_cod_original_sg_symbol_H-M      R-3M
_cod_original_formula_sum        'C10 H4 Cu  N O5 '
_cod_database_code               7035821