#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:06:34 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305369 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720699.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_7720699
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 H4 Ce O6 P2'
_chemical_formula_weight         326.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                69.159(2)
_cell_angle_beta                 69.445(2)
_cell_angle_gamma                83.358(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3996(4)
_cell_length_b                   8.6999(4)
_cell_length_c                   10.6890(5)
_cell_measurement_reflns_used    8117
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      3.62
_cell_volume                     683.49(6)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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_unetI/netI     0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            28036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.361
_diffrn_reflns_theta_min         2.590
_exptl_absorpt_coefficient_mu    7.105
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.169
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.007
_refine_diff_density_max         2.671
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         28036
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+1.7633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18792
_reflns_number_total             28036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00270f2.cif
_cod_data_source_block           CeO6P2C2H5
_cod_depositor_comments
'Adding full bibliography for 7720695--7720702.cif.'
_cod_database_code               7720699
_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.
;
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.952
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
Ce1 Ce 0.75310(11) 0.94116(10) -0.23732(10) 0.0077(2) Uani 1 1 d . . . . .
Ce2 Ce 0.25182(11) 0.01723(10) 0.74101(10) 0.0077(2) Uani 1 1 d . . . . .
P1 P 0.4936(5) 0.7752(5) 0.1379(5) 0.0085(9) Uani 1 1 d . . . . .
P2 P 0.4952(5) 0.2454(5) 0.3777(5) 0.0085(9) Uani 1 1 d . . . . .
P3 P 0.0014(5) 0.2516(5) 0.9815(5) 0.0086(9) Uani 1 1 d . . . . .
P4 P 1.0023(5) 0.7606(5) -0.5062(5) 0.0080(9) Uani 1 1 d . . . . .
O1 O 0.5992(14) 0.7644(12) -0.0055(12) 0.011(2) Uani 1 1 d . . . . .
O2 O 0.5388(14) 0.9177(11) 0.1726(12) 0.010(2) Uani 1 1 d . . . . .
O3 O 0.3015(14) 0.8051(12) 0.1514(13) 0.012(3) Uani 1 1 d . . . . .
O4 O 0.3933(14) 0.2359(12) 0.5265(13) 0.013(2) Uani 1 1 d . U . . .
O5 O 0.4530(14) 0.1090(12) 0.3334(13) 0.013(3) Uani 1 1 d . . . . .
O6 O 0.6898(14) 0.2234(12) 0.3554(13) 0.013(3) Uani 1 1 d . . . . .
O7 O 0.1004(14) 0.2066(13) 0.8535(13) 0.013(3) Uani 1 1 d . . . . .
O8 O 0.0345(14) 0.1451(12) 1.1190(12) 0.012(2) Uani 1 1 d . . . . .
O9 O -0.1946(13) 0.2273(12) 1.0210(13) 0.012(3) Uani 1 1 d . . . . .
O10 O 0.8969(13) 0.7462(12) -0.3544(13) 0.012(3) Uani 1 1 d . . . . .
O11 O 0.9594(14) 0.9118(12) -0.6184(12) 0.011(2) Uani 1 1 d . . . . .
O12 O 1.1960(14) 0.7857(12) -0.5369(13) 0.013(3) Uani 1 1 d . . . . .
C1 C 0.507(2) 0.5878(17) 0.2744(18) 0.011(3) Uani 1 1 d . . . . .
H1A H 0.621127 0.577958 0.279578 0.014 Uiso 1 1 calc R U . . .
H1B H 0.428661 0.591662 0.364890 0.014 Uiso 1 1 calc R U . . .
C2 C 0.467(2) 0.4376(17) 0.2503(19) 0.012(4) Uani 1 1 d . . . . .
H2A H 0.538909 0.439543 0.156235 0.015 Uiso 1 1 calc R U . . .
H2B H 0.349790 0.443988 0.252601 0.015 Uiso 1 1 calc R U . . .
C3 C 0.045(2) 0.4643(18) 0.9402(18) 0.014(3) Uani 1 1 d . U . . .
H3A H 0.166848 0.478179 0.913976 0.017 Uiso 1 1 calc R U . . .
H3B H 0.013090 0.528420 0.857857 0.017 Uiso 1 1 calc R U . . .
C4 C 0.978(2) 0.5836(16) -0.5492(18) 0.011(3) Uani 1 1 d . . . . .
H4A H 0.861333 0.578384 -0.544708 0.013 Uiso 1 1 calc R U . . .
H4B H 1.050410 0.598901 -0.646230 0.013 Uiso 1 1 calc R U . . .
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'
Ce Ce -0.2486 2.6331 '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
O1 Ce1 O10 102.1(3) . . ?
O1 Ce1 O8 76.0(4) . 2_666 ?
O10 Ce1 O8 83.1(4) . 2_666 ?
O1 Ce1 O5 91.2(4) . 2_665 ?
O10 Ce1 O5 76.8(4) . 2_665 ?
O8 Ce1 O5 153.4(3) 2_666 2_665 ?
O1 Ce1 O11 141.3(4) . 2_774 ?
O10 Ce1 O11 80.5(3) . 2_774 ?
O8 Ce1 O11 65.9(3) 2_666 2_774 ?
O5 Ce1 O11 126.2(4) 2_665 2_774 ?
O1 Ce1 O2 75.9(4) . 2_675 ?
O10 Ce1 O2 140.5(3) . 2_675 ?
O8 Ce1 O2 132.2(4) 2_666 2_675 ?
O5 Ce1 O2 63.9(3) 2_665 2_675 ?
O11 Ce1 O2 125.9(3) 2_774 2_675 ?
O1 Ce1 O3 91.4(4) . 2_675 ?
O10 Ce1 O3 161.0(3) . 2_675 ?
O8 Ce1 O3 87.3(3) 2_666 2_675 ?
O5 Ce1 O3 116.7(3) 2_665 2_675 ?
O11 Ce1 O3 80.7(3) 2_774 2_675 ?
O2 Ce1 O3 55.7(3) 2_675 2_675 ?
O1 Ce1 O12 154.8(3) . 2_774 ?
O10 Ce1 O12 99.5(4) . 2_774 ?
O8 Ce1 O12 119.8(3) 2_666 2_774 ?
O5 Ce1 O12 81.0(3) 2_665 2_774 ?
O11 Ce1 O12 55.6(3) 2_774 2_774 ?
O2 Ce1 O12 79.1(3) 2_675 2_774 ?
O3 Ce1 O12 71.4(3) 2_675 2_774 ?
O1 Ce1 P1 83.9(3) . 2_675 ?
O10 Ce1 P1 165.1(3) . 2_675 ?
O8 Ce1 P1 111.7(3) 2_666 2_675 ?
O5 Ce1 P1 89.5(3) 2_665 2_675 ?
O11 Ce1 P1 103.5(2) 2_774 2_675 ?
O2 Ce1 P1 27.4(2) 2_675 2_675 ?
O3 Ce1 P1 28.3(2) 2_675 2_675 ?
O12 Ce1 P1 72.2(2) 2_774 2_675 ?
O1 Ce1 P4 161.2(3) . 2_774 ?
O10 Ce1 P4 90.7(3) . 2_774 ?
O8 Ce1 P4 92.1(3) 2_666 2_774 ?
O5 Ce1 P4 105.2(3) 2_665 2_774 ?
O11 Ce1 P4 27.3(3) 2_774 2_774 ?
O2 Ce1 P4 102.9(2) 2_675 2_774 ?
O3 Ce1 P4 73.3(3) 2_675 2_774 ?
O12 Ce1 P4 28.4(2) 2_774 2_774 ?
P1 Ce1 P4 87.15(10) 2_675 2_774 ?
O7 Ce2 O4 91.9(4) . . ?
O7 Ce2 O2 78.4(4) . 2_666 ?
O4 Ce2 O2 83.7(4) . 2_666 ?
O7 Ce2 O11 84.1(4) . 2_665 ?
O4 Ce2 O11 77.7(4) . 2_665 ?
O2 Ce2 O11 154.0(3) 2_666 2_665 ?
O7 Ce2 O5 142.3(3) . 2_656 ?
O4 Ce2 O5 79.7(4) . 2_656 ?
O2 Ce2 O5 64.3(3) 2_666 2_656 ?
O11 Ce2 O5 128.6(4) 2_665 2_656 ?
O7 Ce2 O6 160.1(3) . 2_656 ?
O4 Ce2 O6 99.6(4) . 2_656 ?
O2 Ce2 O6 118.8(3) 2_666 2_656 ?
O11 Ce2 O6 82.6(3) 2_665 2_656 ?
O5 Ce2 O6 56.7(3) 2_656 2_656 ?
O7 Ce2 O9 93.4(4) . 2_557 ?
O4 Ce2 O9 161.8(4) . 2_557 ?
O2 Ce2 O9 80.4(3) 2_666 2_557 ?
O11 Ce2 O9 120.1(3) 2_665 2_557 ?
O5 Ce2 O9 85.5(4) 2_656 2_557 ?
O6 Ce2 O9 80.6(3) 2_656 2_557 ?
O7 Ce2 O8 81.9(3) . 2_557 ?
O4 Ce2 O8 142.6(4) . 2_557 ?
O2 Ce2 O8 130.1(4) 2_666 2_557 ?
O11 Ce2 O8 64.9(3) 2_665 2_557 ?
O5 Ce2 O8 125.8(3) 2_656 2_557 ?
O6 Ce2 O8 79.1(3) 2_656 2_557 ?
O9 Ce2 O8 55.5(3) 2_557 2_557 ?
O7 Ce2 P2 169.0(3) . 2_656 ?
O4 Ce2 P2 90.0(3) . 2_656 ?
O2 Ce2 P2 91.1(3) 2_666 2_656 ?
O11 Ce2 P2 106.8(3) 2_665 2_656 ?
O5 Ce2 P2 28.0(2) 2_656 2_656 ?
O6 Ce2 P2 28.6(2) 2_656 2_656 ?
O9 Ce2 P2 81.6(3) 2_557 2_656 ?
O8 Ce2 P2 103.0(2) 2_557 2_656 ?
O7 Ce2 P3 83.5(3) . 2_557 ?
O4 Ce2 P3 169.7(3) . 2_557 ?
O2 Ce2 P3 104.3(3) 2_666 2_557 ?
O11 Ce2 P3 92.6(3) 2_665 2_557 ?
O5 Ce2 P3 109.5(3) 2_656 2_557 ?
O6 Ce2 P3 82.4(3) 2_656 2_557 ?
O9 Ce2 P3 28.4(2) 2_557 2_557 ?
O8 Ce2 P3 27.6(3) 2_557 2_557 ?
P2 Ce2 P3 96.28(10) 2_656 2_557 ?
O1 P1 O2 115.7(6) . . ?
O1 P1 O3 111.5(7) . . ?
O2 P1 O3 103.2(6) . . ?
O1 P1 C1 109.9(7) . . ?
O2 P1 C1 108.2(7) . . ?
O3 P1 C1 107.9(7) . . ?
O1 P1 Ce1 133.0(5) . 2_675 ?
O2 P1 Ce1 51.1(4) . 2_675 ?
O3 P1 Ce1 52.2(4) . 2_675 ?
C1 P1 Ce1 117.0(6) . 2_675 ?
O4 P2 O5 114.2(6) . . ?
O4 P2 O6 112.0(7) . . ?
O5 P2 O6 103.6(6) . . ?
O4 P2 C2 111.9(7) . . ?
O5 P2 C2 106.6(7) . . ?
O6 P2 C2 108.1(7) . . ?
O4 P2 Ce2 130.5(5) . 2_656 ?
O5 P2 Ce2 51.6(4) . 2_656 ?
O6 P2 Ce2 52.0(4) . 2_656 ?
C2 P2 Ce2 117.6(6) . 2_656 ?
O7 P3 O8 115.2(7) . . ?
O7 P3 O9 111.4(6) . . ?
O8 P3 O9 102.7(6) . . ?
O7 P3 C3 107.4(7) . . ?
O8 P3 C3 110.9(7) . . ?
O9 P3 C3 109.2(7) . . ?
O7 P3 Ce2 120.0(4) . 2_557 ?
O8 P3 Ce2 51.9(4) . 2_557 ?
O9 P3 Ce2 52.0(4) . 2_557 ?
C3 P3 Ce2 132.5(6) . 2_557 ?
O10 P4 O11 113.7(6) . . ?
O10 P4 O12 111.6(6) . . ?
O11 P4 O12 103.4(6) . . ?
O10 P4 C4 112.6(7) . . ?
O11 P4 C4 106.3(7) . . ?
O12 P4 C4 108.6(7) . . ?
O10 P4 Ce1 130.8(4) . 2_774 ?
O11 P4 Ce1 49.7(4) . 2_774 ?
O12 P4 Ce1 53.8(4) . 2_774 ?
C4 P4 Ce1 116.5(6) . 2_774 ?
P1 O1 Ce1 139.2(6) . . ?
P1 O2 Ce2 138.7(6) . 2_666 ?
P1 O2 Ce1 101.5(5) . 2_675 ?
Ce2 O2 Ce1 115.3(4) 2_666 2_675 ?
P1 O3 Ce1 99.5(5) . 2_675 ?
P2 O4 Ce2 134.5(6) . . ?
P2 O5 Ce1 137.9(6) . 2_665 ?
P2 O5 Ce2 100.4(5) . 2_656 ?
Ce1 O5 Ce2 116.3(4) 2_665 2_656 ?
P2 O6 Ce2 99.3(5) . 2_656 ?
P3 O7 Ce2 152.5(7) . . ?
P3 O8 Ce1 145.1(6) . 2_666 ?
P3 O8 Ce2 100.5(5) . 2_557 ?
Ce1 O8 Ce2 114.0(4) 2_666 2_557 ?
P3 O9 Ce2 99.6(5) . 2_557 ?
P4 O10 Ce1 134.5(6) . . ?
P4 O11 Ce2 136.9(6) . 2_665 ?
P4 O11 Ce1 103.0(5) . 2_774 ?
Ce2 O11 Ce1 114.9(4) 2_665 2_774 ?
P4 O12 Ce1 97.9(5) . 2_774 ?
C2 C1 P1 112.9(11) . . ?
C1 C2 P2 114.3(11) . . ?
C3 C3 P3 115.7(15) 2_567 . ?
C4 C4 P4 114.8(14) 2_764 . ?
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
Ce1 O1 2.382(11) . ?
Ce1 O10 2.424(11) . ?
Ce1 O8 2.439(11) 2_666 ?
Ce1 O5 2.447(10) 2_665 ?
Ce1 O11 2.558(11) 2_774 ?
Ce1 O2 2.591(11) 2_675 ?
Ce1 O3 2.615(10) 2_675 ?
Ce1 O12 2.662(12) 2_774 ?
Ce1 P1 3.263(4) 2_675 ?
Ce1 P4 3.269(4) 2_774 ?
Ce2 O7 2.373(10) . ?
Ce2 O4 2.407(11) . ?
Ce2 O2 2.451(10) 2_666 ?
Ce2 O11 2.459(11) 2_665 ?
Ce2 O5 2.568(11) 2_656 ?
Ce2 O6 2.575(10) 2_656 ?
Ce2 O9 2.599(12) 2_557 ?
Ce2 O8 2.602(10) 2_557 ?
Ce2 P2 3.223(4) 2_656 ?
Ce2 P3 3.252(4) 2_557 ?
P1 O1 1.508(12) . ?
P1 O2 1.534(10) . ?
P1 O3 1.569(11) . ?
P1 C1 1.784(16) . ?
P2 O4 1.495(12) . ?
P2 O5 1.540(10) . ?
P2 O6 1.566(11) . ?
P2 C2 1.796(16) . ?
P3 O7 1.491(12) . ?
P3 O8 1.534(12) . ?
P3 O9 1.569(11) . ?
P3 C3 1.794(15) . ?
P4 O10 1.518(12) . ?
P4 O11 1.539(11) . ?
P4 O12 1.568(11) . ?
P4 C4 1.807(14) . ?
C1 C2 1.515(18) . ?
C3 C3 1.54(3) 2_567 ?
C4 C4 1.55(3) 2_764 ?
