#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:06:34 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305369 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720695.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_7720695
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
_cell_angle_beta                 112.6270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3767(3)
_cell_length_b                   9.5789(3)
_cell_length_c                   10.5286(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.99
_cell_volume                     779.78(4)
_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 0.999
_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     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.386
_exptl_absorpt_coefficient_mu    19.529
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_correction_T_min  0.3784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.663
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.774
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         26130
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0469
_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)+7.7960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21276
_reflns_number_total             26130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00270f2.cif
_cod_data_source_block           ThO7P2C2H6
_cod_depositor_comments
'Adding full bibliography for 7720695--7720702.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720695
_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   0.402
_shelx_estimated_absorpt_t_max   0.829
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.09965(5) 0.21360(4) 0.42738(4) 0.00813(13) Uani 1 1 d . . . . .
P1 P 0.0095(4) 0.5362(3) 0.2730(3) 0.0082(6) Uani 1 1 d . . . . .
P2 P 0.5314(4) 0.4733(3) 0.2688(3) 0.0081(6) Uani 1 1 d . . . . .
O1 O 0.0003(12) 0.3971(8) 0.3395(9) 0.0165(18) Uani 1 1 d . . . . .
O2 O 0.0482(12) 0.6554(9) 0.3756(9) 0.0178(19) Uani 1 1 d . . . . .
O3 O -0.1570(11) 0.5614(9) 0.1460(8) 0.0120(17) Uani 1 1 d . . . . .
O4 O 0.6635(12) 0.3663(9) 0.3535(9) 0.0152(18) Uani 1 1 d . . . . .
O5 O 0.6012(12) 0.6237(8) 0.2904(9) 0.0151(18) Uani 1 1 d . . . . .
O6 O 0.4720(12) 0.4526(8) 0.1122(8) 0.0129(17) Uani 1 1 d . . . . .
O1W O 0.2218(12) 0.1956(8) 0.5220(9) 0.0156(18) Uani 1 1 d . . . . .
C1 C 0.1819(17) 0.5237(14) 0.2102(14) 0.017(3) Uani 1 1 d . . . . .
C2 C 0.3478(17) 0.4629(14) 0.3179(13) 0.017(3) Uani 1 1 d . 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'
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
O1 Th1 O2 88.6(3) . 3_566 ?
O1 Th1 O4 77.4(3) . 1_455 ?
O2 Th1 O4 78.5(3) 3_566 1_455 ?
O1 Th1 O3 137.7(3) . 2_445 ?
O2 Th1 O3 117.6(3) 3_566 2_445 ?
O4 Th1 O3 76.4(3) 1_455 2_445 ?
O1 Th1 O6 145.0(3) . 4_566 ?
O2 Th1 O6 74.4(3) 3_566 4_566 ?
O4 Th1 O6 126.7(3) 1_455 4_566 ?
O3 Th1 O6 76.9(3) 2_445 4_566 ?
O1 Th1 O5 76.3(3) . 2_545 ?
O2 Th1 O5 164.1(3) 3_566 2_545 ?
O4 Th1 O5 102.1(3) 1_455 2_545 ?
O3 Th1 O5 77.6(3) 2_445 2_545 ?
O6 Th1 O5 115.8(3) 4_566 2_545 ?
O1 Th1 O1W 73.0(3) . . ?
O2 Th1 O1W 83.1(3) 3_566 . ?
O4 Th1 O1W 145.3(3) 1_455 . ?
O3 Th1 O1W 138.3(3) 2_445 . ?
O6 Th1 O1W 74.7(3) 4_566 . ?
O5 Th1 O1W 88.0(3) 2_545 . ?
O1 Th1 O6 113.8(3) . 2_545 ?
O2 Th1 O6 131.6(3) 3_566 2_545 ?
O4 Th1 O6 145.8(3) 1_455 2_545 ?
O3 Th1 O6 74.6(3) 2_445 2_545 ?
O6 Th1 O6 62.7(3) 4_566 2_545 ?
O5 Th1 O6 54.0(3) 2_545 2_545 ?
O1W Th1 O6 65.4(3) . 2_545 ?
O1 Th1 P2 96.0(2) . 2_545 ?
O2 Th1 P2 157.5(2) 3_566 2_545 ?
O4 Th1 P2 123.9(2) 1_455 2_545 ?
O3 Th1 P2 72.6(2) 2_445 2_545 ?
O6 Th1 P2 89.7(2) 4_566 2_545 ?
O5 Th1 P2 26.3(2) 2_545 2_545 ?
O1W Th1 P2 77.3(2) . 2_545 ?
O6 Th1 P2 27.89(17) 2_545 2_545 ?
O2 P1 O1 111.4(5) . . ?
O2 P1 O3 112.1(5) . . ?
O1 P1 O3 110.4(5) . . ?
O2 P1 C1 109.1(6) . . ?
O1 P1 C1 107.4(6) . . ?
O3 P1 C1 106.2(5) . . ?
O4 P2 O5 113.3(5) . . ?
O4 P2 O6 113.9(5) . . ?
O5 P2 O6 103.1(5) . . ?
O4 P2 C2 107.6(6) . . ?
O5 P2 C2 109.0(6) . . ?
O6 P2 C2 109.8(6) . . ?
O4 P2 Th1 125.3(4) . 2 ?
O5 P2 Th1 44.7(3) . 2 ?
O6 P2 Th1 58.7(3) . 2 ?
C2 P2 Th1 126.3(4) . 2 ?
P1 O1 Th1 161.7(6) . . ?
P1 O2 Th1 163.5(6) . 3_566 ?
P1 O3 Th1 139.2(5) . 2_455 ?
P2 O4 Th1 161.4(6) . 1_655 ?
P2 O5 Th1 109.1(4) . 2 ?
P2 O6 Th1 145.9(5) . 4_665 ?
P2 O6 Th1 93.4(4) . 2 ?
Th1 O6 Th1 117.3(3) 4_665 2 ?
C2 C1 P1 112.3(9) . . ?
C1 C2 P2 113.4(9) . . ?
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 O1 2.290(8) . ?
Th1 O2 2.318(8) 3_566 ?
Th1 O4 2.344(9) 1_455 ?
Th1 O3 2.380(8) 2_445 ?
Th1 O6 2.405(8) 4_566 ?
Th1 O5 2.444(8) 2_545 ?
Th1 O1W 2.491(9) . ?
Th1 O6 2.813(8) 2_545 ?
Th1 P2 3.286(3) 2_545 ?
P1 O2 1.519(9) . ?
P1 O1 1.521(8) . ?
P1 O3 1.535(9) . ?
P1 C1 1.809(13) . ?
P2 O4 1.520(9) . ?
P2 O5 1.538(9) . ?
P2 O6 1.540(8) . ?
P2 C2 1.805(13) . ?
C1 C2 1.530(18) . ?
