Immobilization of N-oxide functionality into NbO-type MOFs for significantly enhanced C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> and CO<sub>2</sub>/CH<sub>4</sub> separations.
Xu, Tingting; Fan, Lihui; Jiang, Zhenzhen; Zhou, Ping; Li, Ziruo; Lu, Huangyan; He, Yabing; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7174–7181; doi:10.1039/d0dt01081b

data_7704344
_publ_section_title
;
 Immobilization of N-oxide functionality into NbO-type MOFs for
 significantly enhanced C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> and
 CO<sub>2</sub>/CH<sub>4</sub> separations.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7174
_journal_page_last               7181
_journal_paper_doi               10.1039/d0dt01081b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C37 H50 Cu2 N6 O16'
_chemical_formula_weight         961.91
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2020-04-11 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.5543(7)
_cell_length_b                   18.5543(7)
_cell_length_c                   38.4604(19)
_cell_measurement_reflns_used    5241
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4135
_cell_measurement_theta_min      2.9805
_cell_volume                     11466.6(8)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            12356
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.417
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.586
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2761
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+9.1660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2221
_reflns_number_total             2761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01081b2.cif
_cod_data_source_block           ZJNU-20
_cod_depositor_comments
'Adding full bibliography for 7704343--7704345.cif.'
_cod_original_cell_volume        11466.6(10)
_cod_database_code               7704344
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.845
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              52809
_shelx_fab_checksum              19281