#------------------------------------------------------------------------------
#$Date: 2026-03-12 01:05:25 +0100 (Thu 12 de Mar de 2026) $
#$Revision: 305049 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720676
loop_
_publ_author_name
'Bazaga García, Montse'
'Pérez Colodrero, Rosario M.'
'Vílchez, Álvaro'
'Olivera Pastor, Pascual'
'Cecilia, Juan Antonio'
'Kurowski, Lukasz'
'Zaręba, Jan Kazimierz'
'Cabeza Díaz, Aurelio'
_publ_section_title
;
 Structural Characterization, Proton Conductivity and Furfural Catalysis
 of Novel Polyfunctional Zirconium Phosphonates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02947C
_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_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Zr1 Zr 0.95906(31) 0.62967(26) 1.2659(9) 1.0000 Uiso 0.0110(11) 4
P1 P 1.0887(8) 0.7971(7) 1.2327(21) 1.0000 Uiso 0.0110(11) 4
P2 P 0.8385(8) 0.7118(7) 0.7111(19) 1.0000 Uiso 0.0110(11) 4
P3 P 0.5969(7) 0.9357(6) 0.8164(22) 1.0000 Uiso 0.0110(11) 4
O1 O 1.1660(14) 0.7520(12) 1.126(4) 1.0000 Uiso 0.0103(24) 4
O2 O 1.0306(15) 0.7379(11) 1.348(4) 1.0000 Uiso 0.0103(24) 4
O3 O 1.1232(15) 0.8546(13) 1.448(4) 1.0000 Uiso 0.0103(24) 4
C1 C 1.0243(18) 0.8462(16) 0.976(5) 1.0000 Uiso 0.0103(24) 4
O4 O 0.8519(13) 0.6646(12) 0.484(4) 1.0000 Uiso 0.0103(24) 4
O5 O 0.7387(13) 0.6956(15) 0.757(5) 1.0000 Uiso 0.0103(24) 4
O6 O 0.9017(14) 0.6843(12) 0.928(3) 1.0000 Uiso 0.0103(24) 4
C2 C 0.8577(21) 0.8131(13) 0.653(5) 1.0000 Uiso 0.0103(24) 4
O7 O 0.5698(14) 0.9111(12) 1.068(4) 1.0000 Uiso 0.0103(24) 4
O8 O 0.5278(15) 0.9153(13) 0.606(4) 1.0000 Uiso 0.0103(24) 4
O9 O 0.6049(14) 1.0240(10) 0.838(4) 1.0000 Uiso 0.0103(24) 4
C3 C 0.7013(15) 0.8884(18) 0.748(6) 1.0000 Uiso 0.0103(24) 4
C4 C 0.9379(17) 0.8797(18) 1.036(5) 1.0000 Uiso 0.0103(24) 4
C5 C 0.8628(15) 0.8723(18) 0.870(6) 1.0000 Uiso 0.0103(24) 4
C6 C 0.7848(15) 0.9100(18) 0.905(6) 1.0000 Uiso 0.0103(24) 4
C7 C 0.7823(17) 0.9540(21) 1.120(6) 1.0000 Uiso 0.0103(24) 4
C8 C 0.8604(18) 0.9742(22) 1.281(6) 1.0000 Uiso 0.0103(24) 4
C9 C 0.9416(17) 0.9397(17) 1.233(6) 1.0000 Uiso 0.0103(24) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
C 36 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.003 0.002
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
O 36 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.011 0.006
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
P 12 6.4345 4.1791 1.78 1.4908 1.9067 27.157 0.526 68.1645 1.1149 0.513
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.102 0.094
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Zr 4 17.8765 10.948 5.4173 3.6572 1.2762 11.916 0.1176 87.6627 2.0693 0.716
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
-2.966 0.558
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 106.7(15) 1_555 1_555 1_555 yes
O1 P1 O3 112.3(14) 1_555 1_555 1_555 yes
O2 P1 O3 107.3(13) 1_555 1_555 1_555 yes
O1 P1 C1 109.0(14) 1_555 1_555 1_555 yes
O2 P1 C1 109.7(15) 1_555 1_555 1_555 yes
O3 P1 C1 111.6(14) 1_555 1_555 1_555 yes
O4 P2 O5 103.5(15) 1_555 1_555 1_555 yes
O4 P2 O6 108.9(14) 1_555 1_555 1_555 yes
O5 P2 O6 111.7(15) 1_555 1_555 1_555 yes
O4 P2 C2 111.0(15) 1_555 1_555 1_555 yes
O5 P2 C2 111.8(14) 1_555 1_555 1_555 yes
O6 P2 C2 109.8(14) 1_555 1_555 1_555 yes
O7 P3 O8 111.8(15) 1_555 1_555 1_555 yes
O7 P3 O9 104.1(13) 1_555 1_555 1_555 yes
O8 P3 O9 109.5(14) 1_555 1_555 1_555 yes
O7 P3 C3 111.1(15) 1_555 1_555 1_555 yes
O8 P3 C3 107.0(14) 1_555 1_555 1_555 yes
O9 P3 C3 113.4(15) 1_555 1_555 1_555 yes
P1 C1 C4 115.8(21) 1_555 1_555 1_555 yes
P2 C2 C5 121.0(21) 1_555 1_555 1_555 yes
P3 C3 C6 117.9(17) 1_555 1_555 1_555 yes
C1 C4 C5 120.4(21) 1_555 1_555 1_555 yes
C1 C4 C9 117.1(22) 1_555 1_555 1_555 yes
C5 C4 C9 119.8(21) 1_555 1_555 1_555 yes
C2 C5 C4 121.6(21) 1_555 1_555 1_555 yes
C2 C5 C6 115.9(20) 1_555 1_555 1_555 yes
C4 C5 C6 122.1(19) 1_555 1_555 1_555 yes
C3 C6 C5 119.4(20) 1_555 1_555 1_555 yes
C3 C6 C7 121.1(20) 1_555 1_555 1_555 yes
C5 C6 C7 117.8(21) 1_555 1_555 1_555 yes
C6 C7 C8 123.2(23) 1_555 1_555 1_555 yes
C7 C8 C9 117.7(23) 1_555 1_555 1_555 yes
C4 C9 C8 117.1(22) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.177(15) 1_555 1_555 yes
Zr1 O4 2.150(15) 1_555 1_556 yes
Zr1 O6 2.132(15) 1_555 1_555 yes
Zr1 O7 2.164(15) 1_555 4_565 yes
Zr1 O8 2.136(15) 1_555 4_566 yes
Zr1 O9 2.109(16) 1_555 2_647 yes
P1 O1 1.547(18) 1_555 1_555 yes
P1 O2 1.510(15) 1_555 1_555 yes
P1 O3 1.562(17) 1_555 1_555 yes
P1 C1 1.803(19) 1_555 1_555 yes
P2 O4 1.485(15) 1_555 1_555 yes
P2 O5 1.561(17) 1_555 1_555 yes
P2 O6 1.494(15) 1_555 1_555 yes
P2 C2 1.803(19) 1_555 1_555 yes
P3 O7 1.491(16) 1_555 1_555 yes
P3 O8 1.488(15) 1_555 1_555 yes
P3 O9 1.532(16) 1_555 1_555 yes
P3 C3 1.830(19) 1_555 1_555 yes
O1 P1 1.547(18) 1_555 1_555 yes
O2 Zr1 2.177(15) 1_555 1_555 yes
O2 P1 1.510(15) 1_555 1_555 yes
O3 P1 1.562(17) 1_555 1_555 yes
C1 P1 1.803(19) 1_555 1_555 yes
C1 C4 1.480(20) 1_555 1_555 yes
O4 Zr1 2.150(15) 1_555 1_554 yes
O4 P2 1.485(15) 1_555 1_555 yes
O5 P2 1.561(17) 1_555 1_555 yes
O6 Zr1 2.132(15) 1_555 1_555 yes
O6 P2 1.494(15) 1_555 1_555 yes
C2 P2 1.803(19) 1_555 1_555 yes
C2 C5 1.535(19) 1_555 1_555 yes
O7 Zr1 2.164(15) 1_555 4_465 yes
O7 P3 1.491(16) 1_555 1_555 yes
O8 Zr1 2.136(15) 1_555 4_464 yes
O8 P3 1.488(15) 1_555 1_555 yes
O9 Zr1 2.109(16) 1_555 2_657 yes
O9 P3 1.532(16) 1_555 1_555 yes
C3 P3 1.830(19) 1_555 1_555 yes
C3 C6 1.482(19) 1_555 1_555 yes
C4 C1 1.480(20) 1_555 1_555 yes
C4 C5 1.365(19) 1_555 1_555 yes
C4 C9 1.469(20) 1_555 1_555 yes
C5 C2 1.535(19) 1_555 1_555 yes
C5 C4 1.365(19) 1_555 1_555 yes
C5 C6 1.366(19) 1_555 1_555 yes
C6 C3 1.482(19) 1_555 1_555 yes
C6 C5 1.366(19) 1_555 1_555 yes
C6 C7 1.372(20) 1_555 1_555 yes
C7 C6 1.372(20) 1_555 1_555 yes
C7 C8 1.423(20) 1_555 1_555 yes
C8 C7 1.423(20) 1_555 1_555 yes
C8 C9 1.399(20) 1_555 1_555 yes
C9 C4 1.469(20) 1_555 1_555 yes
C9 C8 1.399(20) 1_555 1_555 yes
loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
527908 0 0 0
525985 0 0 0
499684 0 0 0
482360 0 0 0
517368 0 0 0
508197 0 0 0
486841 0 0 0
491754 0 0 0
482859 0 0 0
463958 0 0 0
477118 0 0 0
461313 0 0 0
462099 0 0 0
467748 0 0 0
473767 0 0 0
445900 0 0 0
428544 0 0 0
442182 0 0 0
442102 0 0 0
443906 0 0 0
441363 0 0 0
449620 0 0 0
435155 0 0 0
433761 0 0 0
443570 0 0 0
429771 0 0 0
420783 0 0 0
424489 0 0 0
432799 0 0 0
408693 0 0 0
412610 0 0 0
407212 0 0 0
406147 0 0 0
412310 0 0 0
425235 0 0 0
412517 0 0 0
408066 0 0 0
425488 0 0 0
412576 0 0 0
418818 0 0 0
399837 0 0 0
399255 0 0 0
402735 0 0 0
412246 0 0 0
407991 0 0 0
407907 0 0 0
419428 0 0 0
396342 0 0 0
396705 0 0 0
400472 0 0 0
405105 0 0 0
405564 0 0 0
405557 0 0 0
391299 0 0 0
376612 0 0 0
383730 0 0 0
396299 391593.261 391240.667 0.0000025233
402477 391193.402 390833.09 0.0000024846
393982 390793.813 390425.513 0.0000025382
391542 390394.507 390017.936 0.000002554
381473 389996.261 389610.359 0.0000026214
391133 389597.568 389202.783 0.0000025567
399384 389199.204 388795.206 0.0000025039
397459 388801.185 388387.629 0.000002516
404589 388403.529 387980.052 0.0000024716
396107 388006.257 387572.475 0.0000025246
378216 387609.387 387164.898 0.000002644
382138 387212.944 386757.322 0.0000026169
394024 386816.951 386349.745 0.0000025379
389548 386421.434 385942.168 0.0000025671
380384 386026.42 385534.591 0.0000026289
384492 385631.939 385127.014 0.0000026008
389221 385238.024 384719.438 0.0000025692
384465 384844.709 384311.861 0.000002601
383750 384452.031 383904.284 0.0000026059
378529 384060.033 383496.707 0.0000026418
380985 383668.758 383089.13 0.0000026248
385733 383278.253 382681.554 0.0000025925
384358 382888.573 382273.977 0.0000026017
375102 382499.773 381866.4 0.0000026659
369127 382113.175 381458.823 0.0000027091
371995 381726.339 381051.246 0.0000026882
381570 381340.591 380643.67 0.0000026208
372862 380956.015 380236.093 0.000002682
392168 380572.704 379828.516 0.0000025499
383916 380190.758 379420.939 0.0000026047
373596 379810.292 379013.362 0.0000026767
387408 379431.433 378605.785 0.0000025813
381103 379054.323 378198.209 0.000002624
384237 378679.122 377790.632 0.0000026026
382374 378306.01 377383.055 0.0000026152
379558 377936.194 376975.478 0.0000026346
366133 377567.911 376567.901 0.0000027312
387510 377202.428 376160.325 0.0000025806
384596 376840.053 375752.748 0.0000026001
379168 376481.149 375345.171 0.0000026374
371658 376126.143 374937.594 0.0000026906
376052 375775.537 374530.017 0.0000026592
365113 375429.937 374122.441 0.0000027389
375264 375090.075 373714.864 0.0000026648
371794 374756.855 373307.287 0.0000026897
375367 374431.41 372899.71 0.0000026641
373440 374115.185 372492.133 0.0000026778
372532 373810.074 372084.556 0.0000026843
393164 373518.633 371676.98 0.0000025435
379306 373246.148 371269.403 0.0000026364
366615 372994.527 370861.826 0.0000027277
377621 372774.466 370454.249 0.0000026482
384105 372605.8 370046.672 0.0000026035
383476 372539.078 369639.096 0.0000026077
379388 372680.385 369231.519 0.0000026358
381433 373175.362 368823.942 0.0000026217
379805 374073.364 368416.365 0.0000026329
378013 375341.226 368008.788 0.0000026454
374991 376929.233 367601.212 0.0000026667
376061 378636.231 367193.635 0.0000026591
382987 380548.161 366786.058 0.0000026111
382002 382524.293 366378.481 0.0000026178
383135 384666.542 365970.904 0.00000261
391952 386934.264 365563.328 0.0000025513
385262 389284.686 365155.751 0.0000025956
387956 391902.603 364748.174 0.0000025776
385546 394464.967 364340.597 0.0000025937
385987 397484.223 363933.02 0.0000025908
402443 400312.197 363525.443 0.0000024848
408199 403741.884 363117.867 0.0000024498
397587 406972.959 362710.29 0.0000025152
406876 410764.285 362302.713 0.0000024578
412459 414612.139 361895.136 0.0000024245
410471 418722.067 361487.559 0.0000024362
404968 423361.509 361079.983 0.0000024693
423739 427935.227 360672.406 0.0000023599
424513 433326.989 360264.829 0.0000023556
428730 438809.769 359857.252 0.0000023325
435584 444822.654 359449.675 0.0000022958
436255 451590.38 359042.099 0.0000022922
452479 458608.354 358634.522 0.00000221
460935 466551.604 358226.945 0.0000021695
471155 475358.941 357819.368 0.0000021224
469883 484873.172 357411.791 0.0000021282
490691 495627.873 357004.214 0.0000020379
503783 507806.878 356596.638 0.000001985
518597 521486.996 356189.061 0.0000019283
516330 537115.781 355781.484 0.0000019367
531695 555282.895 355373.907 0.0000018808
566252 576666.408 354966.33 0.000001766
610022 602259.593 354558.754 0.0000016393
637572 633646.552 354151.177 0.0000015685
687666 673534.565 353743.6 0.0000014542
737085 726962.801 353336.023 0.0000013567
820391 802264.618 352928.446 0.0000012189
904355 903129.779 352520.87 0.0000011058
1000000 998974.7 352113.293 0.000001
960898 994806.708 351705.716 0.0000010407
818815 818141.878 351298.139 0.0000012213
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