Steric and Electronic Effects on the Interaction of Xe and Kr with Functionalized Zirconia Metal‒Organic Frameworks
Fairchild, David C.; Hossain, Mohammad I.; Cordova, Jesus; Glover, T. Grant; Uribe-Romo, Fernando J.; ACS Materials Letters  (2021) 504–510; doi:10.1021/acsmaterialslett.1c00077

data_4518596
_publ_section_title
;
 Steric and Electronic Effects on the Interaction of Xe and Kr with
 Functionalized Zirconia Metal--Organic Frameworks
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              504
_journal_page_last               510
_journal_paper_doi               10.1021/acsmaterialslett.1c00077
_journal_year                    2021
_chemical_formula_sum            'C26 O5.333 Si2 Zr'
_chemical_formula_weight         545.01
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_date             2020-04-23T11:07
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2020-04-23T11:07  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   33.261931
_cell_length_b                   33.261931
_cell_length_c                   33.261931
_cell_volume                     36799.539
_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 0.5219
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_exptl_crystal_density_diffrn    0.5902
_pd_block_id                     2020-04-23T11:07|D2|FairchildDavid|UiO-68-TMS2
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01000
_pd_meas_2theta_range_max        69.99000
_pd_meas_2theta_range_min        2.00000
_pd_phase_name                   uio-68-tms4_fm-3m
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        67.83325
_pd_proc_2theta_range_min        -0.15675
_pd_proc_info_datetime           2020-04-23T11:07
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 16 terms:
    1431.435, -640.488, 2579.921, -6346.202, -18382.056, 43122.445, 
    61528.037, -122263.642, -82318.540, 145560.352, 42640.646, 
    -66998.296, 581.882, -940.564, -577.604, 1845.919, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 0
    Coefficients:  
;
_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
    686061.231, -54676.763, 815.519, -0.579, 326.565, 0.059, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.480, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1895.568, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.07032
_pd_proc_ls_prof_wR_expected     0.01869
_pd_proc_ls_prof_wR_factor       0.10735
_pd_proc_number_of_points        6800
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.744
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_R_Fsqd_factor         0.22037
_refine_ls_wR_factor_obs         0.10735
_reflns_d_resolution_high        1.381
_reflns_d_resolution_low         19.204
_reflns_limit_h_max              24
_reflns_limit_h_min              24
_reflns_limit_k_max              2
_reflns_limit_k_min              2
_reflns_limit_l_max              0
_reflns_limit_l_min              0
_reflns_number_total             425
_cod_data_source_file            tz1c00077_si_003.cif
_cod_data_source_block           D2
_cod_original_cell_volume        36799.538
_cod_database_code               4518596
_refine_ls_r_f_factor            0.10976
_gsas_proc_ls_prof_r_b_factor    0.10034
_gsas_proc_ls_prof_wr_b_factor   0.15469