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_4518595
_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            'C22 O5.333 Zr'
_chemical_formula_weight         440.79
_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             2020-04-23T11:05
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2020-04-23T11:05  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   33.946(16)
_cell_length_b                   33.946(16)
_cell_length_c                   33.946(16)
_cell_volume                     39117(3)
_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 47.4(19)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_exptl_crystal_density_diffrn    0.4491
_pd_block_id                     2020-04-23T11:05|E4|FairchildDavid|UiO-68-Me2
_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-me4_fm-3m
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        71.39356
_pd_proc_2theta_range_min        3.40356
_pd_proc_info_datetime           2020-04-23T11:05
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 16 terms:
    1643(22), -1.14(4)e3, 3.81(10)e3, -1.025(18)e4, -4.941(19)e4, 
    1.6562(26)e5, 3.1297(8)e5, -9.3117(16)e5, -1.03033(15)e6, 
    2.60545(16)e6, 1.83302(22)e6, -3.9550(3)e6, -1.62323(8)e6, 
    3.07827(16)e6, 5.5788(27)e5, -9.572(4)e5, 
;
_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
    -1.2598(14)e5, 2.702(5)e4, -1385.5(26), 13.8(6), 247(10), 0.04372(24), 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    0(4), 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1.08(17)e4, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.02988
_pd_proc_ls_prof_wR_expected     0.01887
_pd_proc_ls_prof_wR_factor       0.03764
_pd_proc_number_of_points        6800
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_R_Fsqd_factor         0.05302
_refine_ls_wR_factor_obs         0.03764
_reflns_d_resolution_high        1.350
_reflns_d_resolution_low         19.599
_reflns_limit_h_max              22
_reflns_limit_h_min              22
_reflns_limit_k_max              12
_reflns_limit_k_min              12
_reflns_limit_l_max              2
_reflns_limit_l_min              2
_reflns_number_total             477
_cod_data_source_file            tz1c00077_si_001.cif
_cod_data_source_block           E4
_cod_original_cell_volume        3.912(6)e4
_cod_database_code               4518595
_refine_ls_r_f_factor            0.02960
_gsas_proc_ls_prof_r_b_factor    0.03196
_gsas_proc_ls_prof_wr_b_factor   0.04357