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_4518593
_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            'C20 I2 O5.333 Zr'
_chemical_formula_weight         670.58
_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             2020-04-23T11:04
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2020-04-23T11:04  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   33.407(13)
_cell_length_b                   33.407(13)
_cell_length_c                   33.407(13)
_cell_volume                     37283(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 166(21)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_exptl_crystal_density_diffrn    0.7168
_pd_block_id                     2020-04-23T11:04|C4|FairchildDavid|UiO-68-I2
_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-i4_fm-3m
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        69.54081
_pd_proc_2theta_range_min        1.55081
_pd_proc_info_datetime           2020-04-23T11:04
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 12 terms:
    1392(7), -902(16), 1.61(6)e3, -2.27(13)e3, -9.93(18)e3, 1.67(3)e4, 
    3.479(13)e4, -4.989(15)e4, -4.995(17)e4, 6.33(4)e4, 2.614(16)e4, 
    -3.015(29)e4, 
;
_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
    -1.655(8)e4, -2.544(4)e4, 555.1(29), 18.9(7), 35(8), 0.0336(6), 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    10(12), 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    6.8(14)e3, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.02656
_pd_proc_ls_prof_wR_expected     0.02314
_pd_proc_ls_prof_wR_factor       0.03459
_pd_proc_number_of_points        6800
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.499
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_R_Fsqd_factor         0.08977
_refine_ls_wR_factor_obs         0.03459
_reflns_d_resolution_high        1.355
_reflns_d_resolution_low         19.287
_reflns_limit_h_max              24
_reflns_limit_h_min              24
_reflns_limit_k_max              4
_reflns_limit_k_min              4
_reflns_limit_l_max              4
_reflns_limit_l_min              4
_reflns_number_total             452
_cod_data_source_file            tz1c00077_si_004.cif
_cod_data_source_block           C4
_cod_original_cell_volume        3.728(4)e4
_cod_database_code               4518593
_refine_ls_r_f_factor            0.10386
_gsas_proc_ls_prof_r_b_factor    0.03630
_gsas_proc_ls_prof_wr_b_factor   0.06199