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_7720676
_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         'C9 O9 P3 Zr'
_chemical_formula_sum            'C9 O9 P3 Zr'
_chemical_formula_weight         436.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_audit_creation_date             2024-06-27T08:01
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2025-07-17 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.484(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9761(17)
_cell_length_b                   17.2650(9)
_cell_length_c                   5.2987(3)
_cell_measurement_temperature    298
_cell_volume                     1363.77(19)
_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 0.8800
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Bruker D8 ADVANCE'
_exptl_crystal_density_diffrn    2.1246
_pd_block_id
2024-06-27T08:01|Zr-BTMP_1-1_cap05_Mo|CabezaAurelio|BrukerD8ADVANCE
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01670
_pd_meas_2theta_range_max        49.98900
_pd_meas_2theta_range_min        1.07500
_pd_phase_name                   Zr-BTMP_1-1
_pd_proc_2theta_range_inc        0.01670
_pd_proc_2theta_range_max        49.95386
_pd_proc_2theta_range_min        1.03986
_pd_proc_info_datetime           2024-06-27T08:01
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "lin interpolate" function with 20 terms:
    3.912(10)e5, 3.373(9)e5, 2.862(7)e5, 2.531(8)e5, 2.157(8)e5, 
    1.476(6)e5, 1.093(6)e5, 8.68(5)e4, 7.84(5)e4, 6.81(5)e4, 
    6.26(5)e4, 5.89(6)e4, 5.72(4)e4, 5.58(4)e4, 5.24(4)e4, 4.72(4)e4, 
    4.21(4)e4, 3.92(4)e4, 3.96(5)e4, 3.21(5)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, 0.038, 

;
_pd_proc_ls_prof_R_factor        0.02051
_pd_proc_ls_prof_wR_expected     0.00265
_pd_proc_ls_prof_wR_factor       0.02622
_pd_proc_number_of_points        2930
_pd_spec_mounting                ' ?'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.862
_refine_ls_goodness_of_fit_all   10.349
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_R_Fsqd_factor         0.05115
_refine_ls_shift/su_max          0.0124
_refine_ls_wR_factor_obs         0.02725
_reflns_d_resolution_high        0.948
_reflns_d_resolution_low         11.283
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             1683
_cod_data_source_file            d5dt02947c2.cif
_cod_data_source_block           Zr-BTMP_1-1_cap05_Mo
_cod_depositor_comments
'Adding full bibliography for 7720676--7720677.cif.'
_cod_original_cell_volume        1363.78(14)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7720676
_gsas_gsasii_version             5790
_refine_ls_r_f_factor            0.02736
_gsas_proc_ls_prof_r_b_factor    0.02127
_gsas_proc_ls_prof_wr_b_factor   0.02606