#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:06:34 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305369 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720700.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_7720700
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 H6 F4 O6 P2 Th2'
_chemical_formula_weight         728.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 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                90
_cell_angle_beta                 90.001(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.7473(16)
_cell_length_b                   4.1884(2)
_cell_length_c                   4.6017(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      4.57
_cell_volume                     515.52(5)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4903
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         3.046
_exptl_absorpt_coefficient_mu    29.193
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.1838
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.690
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.013
_refine_diff_density_max         4.534
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         551
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0353
_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)+88.8706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                547
_reflns_number_total             551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00270f2.cif
_cod_data_source_block           ThO3PCH3F2
_cod_depositor_comments
'Adding full bibliography for 7720695--7720702.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7720700
_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   0.142
_shelx_estimated_absorpt_t_max   0.703
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Th01 Th 0.56538(4) 1.000000 0.7457(5) 0.0083(3) Uani 1 2 d S T P . .
P1 P 0.6355(2) 0.500000 0.251(5) 0.0219(16) Uani 1 2 d S T P . .
O1 O 0.5974(9) 0.500000 0.040(5) 0.023(5) Uani 1 2 d S TU P . .
O2 O 0.6301(5) 0.800(4) 0.477(3) 0.019(3) Uani 1 1 d . U . . .
C1 C 0.6983(14) 0.500000 0.145(8) 0.031(9) Uani 1 2 d S TU P . .
H1A H 0.719258 0.500000 0.314081 0.047 Uiso 1 2 calc R U P . .
H1B H 0.705060 0.312855 0.030825 0.047 Uiso 0.5 1 calc R U P . .
H1C H 0.705060 0.687145 0.030825 0.047 Uiso 0.5 1 calc R U P . .
F1 F 0.4731(5) 1.000000 0.732(7) 0.010(3) Uani 1 2 d S TU P . .
F2 F 0.5326(7) 0.500000 0.868(4) 0.013(4) Uani 1 2 d S TU P . .
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'
Th Th -7.2400 8.8979 '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'
F F 0.0171 0.0103 '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
O2 Th01 O2 43.0(9) . 6_575 ?
O2 Th01 F2 137.9(6) . 1_565 ?
O2 Th01 F2 94.9(6) 6_575 1_565 ?
O2 Th01 F2 94.9(6) . . ?
O2 Th01 F2 137.9(6) 6_575 . ?
F2 Th01 F2 127.1(8) 1_565 . ?
O2 Th01 F1 80.3(5) . 5_676 ?
O2 Th01 F1 80.3(5) 6_575 5_676 ?
F2 Th01 F1 93.4(4) 1_565 5_676 ?
F2 Th01 F1 93.4(4) . 5_676 ?
O2 Th01 F1 138.0(7) . . ?
O2 Th01 F1 138.0(7) 6_575 . ?
F2 Th01 F1 68.3(4) 1_565 . ?
F2 Th01 F1 68.3(4) . . ?
F1 Th01 F1 63.5(11) 5_676 . ?
O2 Th01 F1 142.6(5) . 5_677 ?
O2 Th01 F1 142.6(5) 6_575 5_677 ?
F2 Th01 F1 68.4(4) 1_565 5_677 ?
F2 Th01 F1 68.4(4) . 5_677 ?
F1 Th01 F1 131.8(5) 5_676 5_677 ?
F1 Th01 F1 68.2(10) . 5_677 ?
O2 Th01 O1 108.9(7) . 1_566 ?
O2 Th01 O1 74.9(6) 6_575 1_566 ?
F2 Th01 O1 44.5(6) 1_565 1_566 ?
F2 Th01 O1 135.2(6) . 1_566 ?
F1 Th01 O1 127.0(4) 5_676 1_566 ?
F1 Th01 O1 109.7(6) . 1_566 ?
F1 Th01 O1 69.9(5) 5_677 1_566 ?
O2 Th01 O1 74.9(6) . 1_556 ?
O2 Th01 O1 108.9(7) 6_575 1_556 ?
F2 Th01 O1 135.2(6) 1_565 1_556 ?
F2 Th01 O1 44.5(6) . 1_556 ?
F1 Th01 O1 127.0(4) 5_676 1_556 ?
F1 Th01 O1 109.7(6) . 1_556 ?
F1 Th01 O1 69.9(5) 5_677 1_556 ?
O1 Th01 O1 105.2(8) 1_566 1_556 ?
O2 Th01 Th01 110.0(4) . 5_676 ?
O2 Th01 Th01 110.0(4) 6_575 5_676 ?
F2 Th01 Th01 79.4(4) 1_565 5_676 ?
F2 Th01 Th01 79.4(4) . 5_676 ?
F1 Th01 Th01 32.1(4) 5_676 5_676 ?
F1 Th01 Th01 31.5(7) . 5_676 ?
F1 Th01 Th01 99.7(4) 5_677 5_676 ?
O1 Th01 Th01 123.4(4) 1_566 5_676 ?
O1 Th01 Th01 123.4(4) 1_556 5_676 ?
O2 Th01 Th01 68.5(4) . 1_545 ?
O2 Th01 Th01 111.5(4) 6_575 1_545 ?
F2 Th01 Th01 153.5(4) 1_565 1_545 ?
F2 Th01 Th01 26.5(4) . 1_545 ?
F1 Th01 Th01 90.000(3) 5_676 1_545 ?
F1 Th01 Th01 90.001(3) . 1_545 ?
F1 Th01 Th01 90.000(2) 5_677 1_545 ?
O1 Th01 Th01 142.6(4) 1_566 1_545 ?
O1 Th01 Th01 37.4(4) 1_556 1_545 ?
Th01 Th01 Th01 90.0 5_676 1_545 ?
O2 Th01 Th01 111.5(4) . 1_565 ?
O2 Th01 Th01 68.5(4) 6_575 1_565 ?
F2 Th01 Th01 26.5(4) 1_565 1_565 ?
F2 Th01 Th01 153.5(4) . 1_565 ?
F1 Th01 Th01 90.000(3) 5_676 1_565 ?
F1 Th01 Th01 90.001(3) . 1_565 ?
F1 Th01 Th01 90.000(3) 5_677 1_565 ?
O1 Th01 Th01 37.4(4) 1_566 1_565 ?
O1 Th01 Th01 142.6(4) 1_556 1_565 ?
Th01 Th01 Th01 90.0 5_676 1_565 ?
Th01 Th01 Th01 180.0 1_545 1_565 ?
O1 P1 O2 112.0(8) . 6_565 ?
O1 P1 O2 112.0(8) . . ?
O2 P1 O2 100.1(17) 6_565 . ?
O1 P1 C1 120(2) . . ?
O2 P1 C1 105.3(10) 6_565 . ?
O2 P1 C1 105.3(10) . . ?
P1 O1 Th01 126.1(5) . 1_544 ?
P1 O1 Th01 126.1(5) . 1_554 ?
Th01 O1 Th01 105.2(8) 1_544 1_554 ?
P1 O2 O2 140.1(9) . 6_575 ?
P1 O2 Th01 133.8(9) . . ?
O2 O2 Th01 68.5(4) 6_575 . ?
Th01 F1 Th01 116.5(11) 5_676 . ?
Th01 F1 Th01 131.8(5) 5_676 5_677 ?
Th01 F1 Th01 111.8(10) . 5_677 ?
Th01 F2 Th01 127.1(8) . 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
Th01 O2 2.285(15) . ?
Th01 O2 2.285(15) 6_575 ?
Th01 F2 2.339(8) 1_565 ?
Th01 F2 2.339(8) . ?
Th01 F1 2.43(3) 5_676 ?
Th01 F1 2.469(12) . ?
Th01 F1 2.61(3) 5_677 ?
Th01 O1 2.636(14) 1_566 ?
Th01 O1 2.636(14) 1_556 ?
Th01 Th01 4.165(3) 5_676 ?
Th01 Th01 4.1884(2) 1_545 ?
Th01 Th01 4.1884(2) 1_565 ?
P1 O1 1.41(3) . ?
P1 O2 1.64(2) 6_565 ?
P1 O2 1.64(2) . ?
P1 C1 1.75(4) . ?
O2 O2 1.68(4) 6_575 ?
