A multivariate library of zirconia metal–organic frameworks with dissolved p-nitroaniline dipoles and concentration-dependent optical and dielectric response
Langlois, Kyle R.; Wang, Yangyang; Joshua, Fnu; Newsome, Wesley J.; Zhai, Lei; Harper, James K.; Uribe-Romo, Fernando J.; CrystEngComm 27 (2025) 4463–4469; doi:10.1039/D5CE00299K

data_7250561
_publ_section_title
;
 A multivariate library of zirconia metal--organic frameworks with
 dissolved p-nitroaniline dipoles and concentration-dependent optical and
 dielectric response
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4463
_journal_page_last               4469
_journal_paper_doi               10.1039/D5CE00299K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C36 N3 O23.703 Zr1.5'
_chemical_formula_weight         990.47
_chemical_name_systematic        PIZOF-2-PNA
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_audit_creation_date             2025-05-28T17:51
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2025-05-29 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   39.925(15)
_cell_length_b                   39.925
_cell_length_c                   39.925
_cell_volume                     63641(2)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      294.15
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1,2~'
_exptl_crystal_density_diffrn    0.8270
_pd_block_id
2025-05-28T17:51|B1|Uribe-Romo|PanalyticalEmpyrean
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05013
_pd_meas_2theta_range_max        29.97493
_pd_meas_2theta_range_min        2.00027
_pd_phase_name                   a4_fd-3m_model
_pd_proc_2theta_range_inc        0.05013
_pd_proc_2theta_range_max        29.97409
_pd_proc_2theta_range_min        1.99943
_pd_proc_info_datetime           2025-05-28T17:51
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 8 terms:
    421(3), -213(5), 61(4), 41(4), -111(4), 31(4), 29(4), -43(4), 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 2
    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
    397.725, -62.828, 11.970, 12.953, -6.064, 0.002, 

;
_pd_proc_ls_prof_R_factor        0.08116
_pd_proc_ls_prof_wR_expected     0.04219
_pd_proc_ls_prof_wR_factor       0.10086
_pd_proc_number_of_points        559
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.419
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.22439
_refine_ls_shift/su_max          0.4789
_refine_ls_shift/su_mean         0.0483
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.10086
_reflns_d_resolution_high        2.984
_reflns_d_resolution_low         23.051
_reflns_limit_h_max              13
_reflns_limit_h_min              1
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             83
_cod_data_source_file            d5ce00299k2.cif
_cod_data_source_block           B1
_cod_depositor_comments          'Adding full bibliography for 7250561.cif.'
_cod_original_cell_volume        6.364(7)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7250561
_gsas_gsasii_version             5800
_refine_ls_r_f_factor            0.20546
_gsas_proc_ls_prof_r_b_factor    0.09512
_gsas_proc_ls_prof_wr_b_factor   0.11016