#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:06:34 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305369 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720698.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_7720698
loop_
_publ_author_name
'Mehra, Rupansha'
'Vidyasagar, Kanamaluru'
_publ_section_title
;
 Syntheses and characterization of non-molecular phenyl- and
 methyl-phosphonates and ethylenediphosphonates of thorium and cerium.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5250
_journal_page_last               5265
_journal_paper_doi               10.1039/d6dt00270f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C2 H0 O7 P2 Th'
_chemical_formula_weight         430.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.144(4)
_cell_angle_beta                 91.908(4)
_cell_angle_gamma                104.485(4)
_cell_formula_units_Z            4
_cell_length_a                   9.2626(11)
_cell_length_b                   9.5439(10)
_cell_length_c                   10.4813(11)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.20
_cell_volume                     896.55(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    16.985
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.186
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.672
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3320
_reflns_number_total             3660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00270f2.cif
_cod_data_source_block           ThO7P2C2H8
_cod_depositor_comments
'Adding full bibliography for 7720695--7720702.cif.'
_cod_database_code               7720698
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.52118(2) 0.29329(2) 0.08278(2) 0.01964(6) Uani 1 1 d . . . . .
Th2 Th 0.47100(2) 0.78158(2) 0.41645(2) 0.01980(6) Uani 1 1 d . . . . .
P1 P 0.69873(12) 0.51220(10) 0.35464(9) 0.0200(2) Uani 1 1 d . . . . .
P2 P 0.29847(12) 0.91407(10) 0.14417(9) 0.0194(2) Uani 1 1 d . . . . .
P3 P 0.29672(12) 0.47652(10) 0.18967(9) 0.0200(2) Uani 1 1 d . . . . .
P4 P 0.69878(12) 0.06974(10) 0.30744(9) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.6169(4) 0.6247(3) 0.3902(3) 0.0326(7) Uani 1 1 d . . . . .
O2 O 0.6813(4) 0.4806(3) 0.2104(3) 0.0257(7) Uani 1 1 d . . . . .
O3 O 0.6497(4) 0.3757(3) 0.4305(3) 0.0323(8) Uani 1 1 d . . . . .
O4 O 0.3197(4) 0.8984(3) 0.2888(3) 0.0247(6) Uani 1 1 d . . . . .
O5 O 0.3645(4) 0.8098(3) 0.0707(3) 0.0319(8) Uani 1 1 d . . . . .
O6 O 0.3630(4) 1.0696(3) 0.1060(3) 0.0328(7) Uani 1 1 d . . . . .
O7 O 0.3178(4) 0.5933(3) 0.2894(3) 0.0265(7) Uani 1 1 d . . . . .
O8 O 0.3407(4) 0.3394(3) 0.2337(3) 0.0270(7) Uani 1 1 d . . . . .
O9 O 0.3908(3) 0.5202(3) 0.0711(3) 0.0252(7) Uani 1 1 d . . . . .
O10 O 0.6683(4) 0.1725(3) 0.2079(3) 0.0280(7) Uani 1 1 d . . . . .
O11 O 0.6546(3) -0.0895(3) 0.2660(3) 0.0246(6) Uani 1 1 d . . . . .
O12 O 0.6118(4) 0.0707(3) 0.4300(3) 0.0270(7) Uani 1 1 d . . . . .
O1W O 0.3128(4) 0.2645(3) -0.0802(3) 0.0272(7) Uani 1 1 d . . . . .
O2W O 0.6824(4) 0.8480(3) 0.5790(3) 0.0288(7) Uani 1 1 d . . . . .
C1 C 0.8928(6) 0.5923(7) 0.3925(6) 0.0541(15) Uani 1 1 d . . . . .
C2 C 0.1019(6) 0.8711(7) 0.1065(6) 0.0511(14) Uani 1 1 d . . . . .
C3 C 0.1063(6) 0.4292(6) 0.1359(6) 0.0492(14) Uani 1 1 d . . . . .
C4 C 0.8924(6) 0.1183(6) 0.3503(6) 0.0503(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
O6 Th1 O5 87.09(11) 1_545 2_665 ?
O6 Th1 O10 77.70(11) 1_545 . ?
O5 Th1 O10 77.98(10) 2_665 . ?
O6 Th1 O2 139.53(10) 1_545 . ?
O5 Th1 O2 115.92(12) 2_665 . ?
O10 Th1 O2 75.60(10) . . ?
O6 Th1 O9 142.89(10) 1_545 2_665 ?
O5 Th1 O9 73.90(10) 2_665 2_665 ?
O10 Th1 O9 126.69(11) . 2_665 ?
O2 Th1 O9 77.44(9) . 2_665 ?
O6 Th1 O8 77.00(10) 1_545 . ?
O5 Th1 O8 163.24(11) 2_665 . ?
O10 Th1 O8 103.34(10) . . ?
O2 Th1 O8 80.23(10) . . ?
O9 Th1 O8 116.20(9) 2_665 . ?
O6 Th1 O1W 71.70(10) 1_545 . ?
O5 Th1 O1W 84.78(11) 2_665 . ?
O10 Th1 O1W 145.47(9) . . ?
O2 Th1 O1W 138.88(9) . . ?
O9 Th1 O1W 75.01(10) 2_665 . ?
O8 Th1 O1W 85.21(10) . . ?
O6 Th1 O9 115.97(10) 1_545 . ?
O5 Th1 O9 131.08(9) 2_665 . ?
O10 Th1 O9 145.81(9) . . ?
O2 Th1 O9 74.84(10) . . ?
O9 Th1 O9 61.79(11) 2_665 . ?
O8 Th1 O9 54.83(8) . . ?
O1W Th1 O9 65.40(9) . . ?
O6 Th1 P3 96.23(9) 1_545 . ?
O5 Th1 P3 155.82(8) 2_665 . ?
O10 Th1 P3 126.16(7) . . ?
O2 Th1 P3 76.25(8) . . ?
O9 Th1 P3 89.70(7) 2_665 . ?
O8 Th1 P3 26.73(6) . . ?
O1W Th1 P3 73.69(7) . . ?
O9 Th1 P3 28.11(6) . . ?
O1 Th2 O3 86.66(11) . 2_666 ?
O1 Th2 O7 76.54(11) . . ?
O3 Th2 O7 77.98(10) 2_666 . ?
O1 Th2 O4 138.49(10) . . ?
O3 Th2 O4 116.39(12) 2_666 . ?
O7 Th2 O4 75.54(10) . . ?
O1 Th2 O12 144.00(11) . 2_666 ?
O3 Th2 O12 74.05(10) 2_666 2_666 ?
O7 Th2 O12 126.42(11) . 2_666 ?
O4 Th2 O12 77.45(9) . 2_666 ?
O1 Th2 O11 77.69(10) . 1_565 ?
O3 Th2 O11 163.44(11) 2_666 1_565 ?
O7 Th2 O11 103.19(10) . 1_565 ?
O4 Th2 O11 79.51(10) . 1_565 ?
O12 Th2 O11 116.15(9) 2_666 1_565 ?
O1 Th2 O2W 72.71(11) . . ?
O3 Th2 O2W 85.38(11) 2_666 . ?
O7 Th2 O2W 145.71(10) . . ?
O4 Th2 O2W 138.61(9) . . ?
O12 Th2 O2W 75.63(10) 2_666 . ?
O11 Th2 O2W 84.84(10) 1_565 . ?
O1 Th2 O12 117.13(11) . 1_565 ?
O3 Th2 O12 131.20(9) 2_666 1_565 ?
O7 Th2 O12 145.64(9) . 1_565 ?
O4 Th2 O12 74.57(10) . 1_565 ?
O12 Th2 O12 61.83(12) 2_666 1_565 ?
O11 Th2 O12 54.80(8) 1_565 1_565 ?
O2W Th2 O12 65.15(9) . 1_565 ?
O1 Th2 P4 97.95(8) . 1_565 ?
O3 Th2 P4 156.76(8) 2_666 1_565 ?
O7 Th2 P4 125.26(7) . 1_565 ?
O4 Th2 P4 74.53(8) . 1_565 ?
O12 Th2 P4 89.60(7) 2_666 1_565 ?
O11 Th2 P4 26.68(6) 1_565 1_565 ?
O2W Th2 P4 74.44(7) . 1_565 ?
O12 Th2 P4 28.15(6) 1_565 1_565 ?
O3 P1 O1 112.11(18) . . ?
O3 P1 O2 111.44(16) . . ?
O1 P1 O2 110.42(17) . . ?
O3 P1 C1 108.6(3) . . ?
O1 P1 C1 105.9(3) . . ?
O2 P1 C1 108.1(2) . . ?
O5 P2 O6 111.95(18) . . ?
O5 P2 O4 111.44(16) . . ?
O6 P2 O4 110.00(17) . . ?
O5 P2 C2 107.9(2) . . ?
O6 P2 C2 107.5(2) . . ?
O4 P2 C2 107.9(2) . . ?
O7 P3 O8 114.77(16) . . ?
O7 P3 O9 114.25(17) . . ?
O8 P3 O9 102.79(16) . . ?
O7 P3 C3 108.7(2) . . ?
O8 P3 C3 109.0(2) . . ?
O9 P3 C3 107.0(2) . . ?
O7 P3 Th1 132.05(14) . . ?
O8 P3 Th1 46.11(11) . . ?
O9 P3 Th1 56.68(11) . . ?
C3 P3 Th1 119.1(2) . . ?
O10 P4 O11 114.44(16) . . ?
O10 P4 O12 113.56(17) . . ?
O11 P4 O12 103.17(16) . . ?
O10 P4 C4 108.8(2) . . ?
O11 P4 C4 108.6(2) . . ?
O12 P4 C4 107.9(2) . . ?
O10 P4 Th2 128.50(14) . 1_545 ?
O11 P4 Th2 46.13(11) . 1_545 ?
O12 P4 Th2 57.11(11) . 1_545 ?
C4 P4 Th2 122.4(2) . 1_545 ?
P1 O1 Th2 171.1(2) . . ?
P1 O2 Th1 133.50(17) . . ?
P1 O3 Th2 159.36(19) . 2_666 ?
P2 O4 Th2 133.26(17) . . ?
P2 O5 Th1 163.05(18) . 2_665 ?
P2 O6 Th1 162.7(2) . 1_565 ?
P3 O7 Th2 151.7(2) . . ?
P3 O8 Th1 107.16(14) . . ?
P3 O9 Th1 145.86(16) . 2_665 ?
P3 O9 Th1 95.21(12) . . ?
Th1 O9 Th1 118.21(11) 2_665 . ?
P4 O10 Th1 156.3(2) . . ?
P4 O11 Th2 107.18(14) . 1_545 ?
P4 O12 Th2 145.63(16) . 2_666 ?
P4 O12 Th2 94.74(12) . 1_545 ?
Th2 O12 Th2 118.17(12) 2_666 1_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O6 2.286(3) 1_545 ?
Th1 O5 2.303(3) 2_665 ?
Th1 O10 2.362(3) . ?
Th1 O2 2.391(3) . ?
Th1 O9 2.410(3) 2_665 ?
Th1 O8 2.456(3) . ?
Th1 O1W 2.496(3) . ?
Th1 O9 2.732(3) . ?
Th1 P3 3.2557(11) . ?
Th2 O1 2.276(3) . ?
Th2 O3 2.317(3) 2_666 ?
Th2 O7 2.367(3) . ?
Th2 O4 2.379(3) . ?
Th2 O12 2.403(3) 2_666 ?
Th2 O11 2.456(3) 1_565 ?
Th2 O2W 2.508(3) . ?
Th2 O12 2.742(3) 1_565 ?
Th2 P4 3.2548(11) 1_565 ?
P1 O3 1.506(3) . ?
P1 O1 1.513(3) . ?
P1 O2 1.536(3) . ?
P1 C1 1.799(6) . ?
P2 O5 1.513(3) . ?
P2 O6 1.515(3) . ?
P2 O4 1.535(3) . ?
P2 C2 1.794(5) . ?
P3 O7 1.499(3) . ?
P3 O8 1.533(3) . ?
P3 O9 1.540(3) . ?
P3 C3 1.780(5) . ?
P4 O10 1.501(3) . ?
P4 O11 1.530(3) . ?
P4 O12 1.541(3) . ?
P4 C4 1.779(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O2 Th1 26.5(3) . . . . ?
O1 P1 O2 Th1 -98.8(2) . . . . ?
C1 P1 O2 Th1 145.8(3) . . . . ?
O1 P1 O3 Th2 -7.0(6) . . . 2_666 ?
O2 P1 O3 Th2 -131.3(5) . . . 2_666 ?
C1 P1 O3 Th2 109.7(6) . . . 2_666 ?
O5 P2 O4 Th2 14.0(3) . . . . ?
O6 P2 O4 Th2 -110.8(2) . . . . ?
C2 P2 O4 Th2 132.2(3) . . . . ?
O6 P2 O5 Th1 -22.9(8) . . . 2_665 ?
O4 P2 O5 Th1 -146.6(7) . . . 2_665 ?
C2 P2 O5 Th1 95.2(8) . . . 2_665 ?
O5 P2 O6 Th1 -73.2(7) . . . 1_565 ?
O4 P2 O6 Th1 51.3(7) . . . 1_565 ?
C2 P2 O6 Th1 168.5(6) . . . 1_565 ?
O8 P3 O7 Th2 74.3(4) . . . . ?
O9 P3 O7 Th2 -44.0(4) . . . . ?
C3 P3 O7 Th2 -163.4(4) . . . . ?
Th1 P3 O7 Th2 22.1(5) . . . . ?
O7 P3 O8 Th1 -125.42(17) . . . . ?
O9 P3 O8 Th1 -0.77(19) . . . . ?
C3 P3 O8 Th1 112.5(2) . . . . ?
O7 P3 O9 Th1 -43.0(4) . . . 2_665 ?
O8 P3 O9 Th1 -168.0(3) . . . 2_665 ?
C3 P3 O9 Th1 77.4(4) . . . 2_665 ?
Th1 P3 O9 Th1 -168.6(4) . . . 2_665 ?
O7 P3 O9 Th1 125.66(15) . . . . ?
O8 P3 O9 Th1 0.66(16) . . . . ?
C3 P3 O9 Th1 -114.0(2) . . . . ?
O11 P4 O10 Th1 76.9(5) . . . . ?
O12 P4 O10 Th1 -41.3(5) . . . . ?
C4 P4 O10 Th1 -161.4(4) . . . . ?
Th2 P4 O10 Th1 24.5(5) 1_545 . . . ?
O10 P4 O11 Th2 -120.77(17) . . . 1_545 ?
O12 P4 O11 Th2 3.09(19) . . . 1_545 ?
C4 P4 O11 Th2 117.4(2) . . . 1_545 ?
O10 P4 O12 Th2 -42.1(4) . . . 2_666 ?
O11 P4 O12 Th2 -166.5(3) . . . 2_666 ?
C4 P4 O12 Th2 78.7(4) . . . 2_666 ?
Th2 P4 O12 Th2 -163.8(4) 1_545 . . 2_666 ?
O10 P4 O12 Th2 121.79(15) . . . 1_545 ?
O11 P4 O12 Th2 -2.65(16) . . . 1_545 ?
C4 P4 O12 Th2 -117.5(2) . . . 1_545 ?
