Structural Characterization, Proton Conductivity and Furfural Catalysis of Novel Polyfunctional Zirconium Phosphonates
Bazaga García, Montse; Pérez Colodrero, Rosario M.; Vílchez, Álvaro; Olivera Pastor, Pascual; Cecilia, Juan Antonio; Kurowski, Lukasz; Zaręba, Jan Kazimierz; Cabeza Díaz, Aurelio; Dalton Transactions  (2026) –; doi:10.1039/D5DT02947C

data_7720677
_publ_section_title
;
 Structural characterization, proton conductivity and furfural catalysis
 of novel polyfunctional zirconium phosphonates.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5667
_journal_page_last               5678
_journal_paper_doi               10.1039/d5dt02947c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C12 F2 N2 O10 P2 Zr'
_chemical_formula_sum            'C12 F2 N2 O10 P2 Zr'
_chemical_formula_weight         523.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2023-06-20T12:54
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9414(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.24914(16)
_cell_length_b                   14.8202(5)
_cell_length_c                   10.6344(4)
_cell_measurement_temperature    300
_cell_volume                     827.17(5)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D8 DISCOVER'
_diffrn_radiation_polarisn_ratio 0.8800
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.70930
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Bruker D8 DISCOVER'
_exptl_crystal_density_diffrn    2.1010
_exptl_crystal_description       polycrystalline
_pd_block_id
2023-06-20T12:54|Zr-PNA_1-1|noname|BrukerD8Discover
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01670
_pd_meas_2theta_range_max        49.98910
_pd_meas_2theta_range_min        1.32530
_pd_phase_name                   Zr-PNA_1-1_Cap05
_pd_proc_2theta_range_inc        0.01670
_pd_proc_2theta_range_max        49.95740
_pd_proc_2theta_range_min        1.29360
_pd_proc_info_datetime           2023-06-20T12:54
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "lin interpolate" function with 16 terms:
    1.211(7)e5, 1.040(5)e5, 8.52(4)e4, 6.77(5)e4, 4.14(4)e4, 
    3.24(4)e4, 2.82(3)e4, 2.58(3)e4, 2.45(3)e4, 2.328(27)e4, 
    2.201(28)e4, 1.930(28)e4, 1.874(28)e4, 1.696(25)e4, 1.59(3)e4, 
    1.55(4)e4, 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_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
    13.392, -6.480, 2.825, 0.207, 5.156, 0.040, 

;
_pd_proc_ls_prof_R_factor        0.03761
_pd_proc_ls_prof_wR_expected     0.00399
_pd_proc_ls_prof_wR_factor       0.05479
_pd_proc_number_of_points        2915
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   14.329
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_R_Fsqd_factor         0.04424
_refine_ls_shift/su_max          0.0468
_refine_ls_wR_factor_obs         0.05650
_reflns_d_resolution_high        0.840
_reflns_d_resolution_low         8.639
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_total             1459
_cod_data_source_file            d5dt02947c2.cif
_cod_data_source_block           Zr-PNA_1-1
_cod_depositor_comments
'Adding full bibliography for 7720676--7720677.cif.'
_cod_original_cell_volume        827.18(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720677
_gsas_gsasii_version             5510
_refine_ls_r_f_factor            0.02701
_gsas_proc_ls_prof_r_b_factor    0.04221
_gsas_proc_ls_prof_wr_b_factor   0.25552