Enhanced CO<sub>2</sub> sorption properties in a polarizable [WO<sub>2</sub>F<sub>4</sub>]<sup>2-</sup>-pillared physisorbent under direct air capture conditions.
O'Nolan, Daniel; Chatterton, Lindsey; Bellamy, Timothy; Ennis, J. Todd; Soukri, Mustapha; Chemical communications (Cambridge, England)  (2023) –; doi:10.1039/d3cc02749j

data_7132116
_publ_section_title
;
 Enhanced CO<sub>2</sub> sorption properties in a polarizable
 [WO<sub>2</sub>F<sub>4</sub>]<sup>2-</sup>-pillared physisorbent under
 direct air capture conditions.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02749j
_journal_year                    2023
_chemical_formula_sum            'C8 H8 F4 N4 Ni O6.129 W'
_chemical_formula_weight         576.77
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m c m'
_audit_creation_date             2022-10-28T14:02
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2023-06-05 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.91785(6)
_cell_length_b                   9.91785(6)
_cell_length_c                   15.71517(9)
_cell_volume                     1545.803(16)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.4920
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_exptl_crystal_density_diffrn    2.4783
_pd_block_id
;
2022-10-28T14:02|20220422_Round3.bak15.bak0.bak0.bak0|O'NolanDaniel|D8@RTI(JTE)
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_number_of_points        11189
_pd_phase_name                   I4/mcm
_pd_proc_info_datetime           2022-10-28T14:02
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 20 terms:
    11968(27), -3.3(5)e2, 6.5(5)e2, -5.7(4)e2, 1.44(4)e3, -1.12(4)e3, 
    8.6(4)e2, -6.0(4)e2, 7.3(4)e2, -3.6(4)e2, 4.1(4)e2, -1.7(4)e2, 
    1.4(4)e2, -7(4)e1, 3.0(3)e2, -2(3)e1, 3(3)e1, 1.2(3)e2, -30(29), 
    66(29), 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    27.6(25), -13.2(14), 3.26(19), -0.22(5), 6.24(29), 0.03233(9), 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    2.133, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1211.075, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.07182
_pd_proc_ls_prof_wR_expected     0.00663
_pd_proc_ls_prof_wR_factor       0.10616
_pd_spec_mounting                ' ?'
_refine_diff_density_max         3.579
_refine_diff_density_min         -2.176
_refine_ls_goodness_of_fit_all   16.026
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_R_Fsqd_factor         0.12662
_refine_ls_shift/su_max          0.9006
_refine_ls_wR_factor_obs         0.10616
_reflns_d_resolution_high        0.892
_reflns_d_resolution_low         7.858
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_total             331
_cod_data_source_file            d3cc02749j2.cif
_cod_data_source_block           START
_cod_original_cell_volume        1545.803(22)
_cod_database_code               7132116
_refine_ls_r_f_factor            0.06711
_gsas_proc_ls_prof_r_b_factor    0.09796
_gsas_proc_ls_prof_wr_b_factor   0.13648