A Fine-Tuned Fluorinated MOF Addresses the Needs for Trace CO2 Removal and Air Capture Using Physisorption.
Bhatt, Prashant M.; Belmabkhout, Youssef; Cadiau, Amandine; Adil, Karim; Shekhah, Osama; Shkurenko, Aleksander; Barbour, Leonard J.; Eddaoudi, Mohamed; Journal of the American Chemical Society 138 (2016) 9301–9307; doi:10.1021/jacs.6b05345

data_4130624
_publ_section_title
;
 A Fine-Tuned Fluorinated MOF Addresses the Needs for Trace CO2 Removal
 and Air Capture Using Physisorption.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9301
_journal_page_last               9307
_journal_paper_doi               10.1021/jacs.6b05345
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'Ni Nb (C4 H4 N2)2 O1 F5, 0.84(C O2)'
_chemical_formula_sum            'C8.84 H8 F5 N4 Nb Ni O2.68'
_chemical_formula_weight         459.74
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.903(1)
_cell_length_b                   9.903(1)
_cell_length_c                   15.720(2)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      65.95
_cell_measurement_theta_min      5.63
_cell_volume                     1541.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13098
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.934
_diffrn_reflns_theta_max         66.934
_diffrn_reflns_theta_min         5.629
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    8.266
_exptl_absorpt_correction_T_max  0.5843
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1756 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.5993.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       prism
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         392
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+19.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                295
_reflns_number_total             392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05345_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1541.6(4)
_cod_database_code               4130624
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              90772
_shelx_hkl_checksum              90527