#------------------------------------------------------------------------------
#$Date: 2026-04-28 00:55:50 +0200 (Tue, 28 Apr 2026) $
#$Revision: 305636 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720931.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_7720931
loop_
_publ_author_name
'Svensson, Fredric G.'
'Greijer, Björn'
'Guerin, Timothe'
'Agback, Tatiana'
'Agback, Peter'
'Kessler, Vadim G.'
_publ_section_title
;
 Molecular mechanisms behind potential genotoxicity of metal oxide
 nanoparticles: nucleoside deglycosylation pathway
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00402D
_journal_year                    2026
_chemical_formula_sum            'C12 H18 N9 O43 P W12'
_chemical_formula_weight         3213.52
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.0192(9)
_cell_length_b                   19.0192(9)
_cell_length_c                   20.9800(14)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      39.44
_cell_measurement_theta_min      2.66
_cell_volume                     6572.3(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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'Phi & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86871
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    31.526
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8400
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.129
_exptl_transmission_factor_min   0.070
_refine_diff_density_max         2.218
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0239
_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)+(0.0366P)²+170.8763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3220
_reflns_number_total             3519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00402d2.cif
_cod_data_source_block           GuaPW_20250505_0m_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        6572.3(8)
_cod_database_code               7720931
_shelx_shelxl_version_number     2019/1
_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   0.070
_shelx_estimated_absorpt_t_max   0.129
_exptl_absorpt_special_details   'Bruker SADABS'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
W1 W -0.11267(2) -0.02105(2) 0.39909(2) 0.01480(7) Uani 1 1 d . . . . .
W2 W -0.20990(2) -0.14644(2) 0.25676(2) 0.01662(8) Uani 1 1 d . . . . .
W3 W -0.14023(2) 0.07312(2) 0.25418(2) 0.01691(7) Uani 1 1 d . . . . .
W4 W -0.02475(2) 0.09779(2) 0.12187(2) 0.01694(8) Uani 1 1 d . . . . .
P1 P 0.000000 0.000000 0.25813(11) 0.0060(4) Uani 1 3 d S T P . .
O12 O 0.0399(3) 0.1976(3) 0.1669(2) 0.0199(9) Uani 1 1 d . . . . .
O11 O 0.000000 0.000000 0.3311(4) 0.0164(14) Uani 1 3 d S T P . .
O10 O -0.1265(3) 0.0457(3) 0.3398(2) 0.0181(9) Uani 1 1 d . . . . .
O9 O 0.0681(3) 0.0859(3) 0.1136(2) 0.0202(9) Uani 1 1 d . . . . .
O8 O -0.1926(3) -0.0404(3) 0.2393(2) 0.0202(9) Uani 1 1 d . . . . .
O7 O -0.0484(3) 0.1786(3) 0.2688(2) 0.0210(9) Uani 1 1 d . . . . .
O13 O -0.0701(3) -0.0876(3) 0.4307(2) 0.0177(9) Uani 1 1 d . . . . .
O6 O -0.1165(3) 0.0918(3) 0.1653(2) 0.0205(9) Uani 1 1 d . . . . .
O5 O -0.1742(3) -0.1082(3) 0.3408(2) 0.0187(9) Uani 1 1 d . . . . .
O4 O -0.0654(3) -0.0831(3) 0.2335(2) 0.0146(8) Uani 1 1 d . . . . .
O3 O -0.0336(3) 0.1306(3) 0.0485(2) 0.0283(11) Uani 1 1 d . . . . .
O2 O -0.1842(3) -0.0389(3) 0.4555(2) 0.0226(10) Uani 1 1 d . . . . .
O1 O -0.3123(3) -0.2026(3) 0.2654(2) 0.0263(11) Uani 1 1 d . . . . .
O14 O -0.2189(3) 0.0908(3) 0.2615(2) 0.0271(11) Uani 1 1 d . . . . .
O1A O 0.1111(4) 0.3257(4) 0.0600(3) 0.0499(16) Uani 1 1 d . . . . .
N3 N 0.2039(5) 0.3571(4) 0.1402(3) 0.0386(16) Uani 1 1 d . . . . .
H3A H 0.186319 0.385404 0.159196 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2655(5) 0.3518(5) 0.1685(4) 0.0349(18) Uani 1 1 d . . . . .
C3 C 0.1677(6) 0.3205(6) 0.0833(4) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.2002(6) 0.2780(5) 0.0563(3) 0.0460(19) Uani 1 1 d . . . . .
C2 C 0.2993(6) 0.3130(5) 0.1366(4) 0.042(2) Uani 1 1 d . . . . .
H2B H 0.344697 0.312622 0.152725 0.050 Uiso 1 1 calc R U . . .
N1 N 0.2924(6) 0.3852(5) 0.2264(4) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.263752 0.407634 0.239908 0.081 Uiso 1 1 calc R U . . .
H1B H 0.286744 0.346962 0.253795 0.081 Uiso 1 1 calc R U . . .
H1C H 0.344608 0.423155 0.223803 0.081 Uiso 1 1 calc R U . . .
C1 C 0.2640(7) 0.2741(6) 0.0794(5) 0.049(2) Uani 1 1 d . . . . .
H1Z H 0.284419 0.245757 0.057425 0.059 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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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 W1 O10 103.0(2) . . ?
O2 W1 O13 104.0(2) . 3 ?
O10 W1 O13 90.33(19) . 3 ?
O2 W1 O5 101.0(2) . . ?
O10 W1 O5 86.06(19) . . ?
O13 W1 O5 154.99(19) 3 . ?
O2 W1 O13 100.7(2) . . ?
O10 W1 O13 155.97(19) . . ?
O13 W1 O13 87.6(3) 3 . ?
O5 W1 O13 85.80(19) . . ?
O2 W1 O11 171.4(2) . . ?
O10 W1 O11 84.88(18) . . ?
O13 W1 O11 72.23(16) 3 . ?
O5 W1 O11 82.80(17) . . ?
O13 W1 O11 71.69(16) . . ?
O1 W2 O5 102.7(2) . . ?
O1 W2 O8 102.9(2) . . ?
O5 W2 O8 86.21(19) . . ?
O1 W2 O7 101.5(2) . 2 ?
O5 W2 O7 89.4(2) . 2 ?
O8 W2 O7 155.55(19) . 2 ?
O1 W2 O12 101.5(2) . 2 ?
O5 W2 O12 155.80(19) . 2 ?
O8 W2 O12 87.9(2) . 2 ?
O7 W2 O12 86.3(2) 2 2 ?
O1 W2 O4 171.0(2) . . ?
O5 W2 O4 84.12(17) . . ?
O8 W2 O4 83.30(17) . . ?
O7 W2 O4 72.33(17) 2 . ?
O12 W2 O4 71.88(17) 2 . ?
O14 W3 O8 103.2(2) . . ?
O14 W3 O7 102.2(2) . . ?
O8 W3 O7 154.56(19) . . ?
O14 W3 O6 101.6(2) . . ?
O8 W3 O6 89.5(2) . . ?
O7 W3 O6 87.4(2) . . ?
O14 W3 O10 102.8(2) . . ?
O8 W3 O10 84.85(19) . . ?
O7 W3 O10 87.60(19) . . ?
O6 W3 O10 155.61(19) . . ?
O14 W3 O4 171.5(2) . 3 ?
O8 W3 O4 82.85(17) . 3 ?
O7 W3 O4 72.16(17) . 3 ?
O6 W3 O4 72.22(17) . 3 ?
O10 W3 O4 83.52(17) . 3 ?
O3 W4 O9 103.3(2) . . ?
O3 W4 O12 102.4(2) . . ?
O9 W4 O12 89.4(2) . . ?
O3 W4 O9 103.0(2) . 2 ?
O9 W4 O9 85.5(3) . 2 ?
O12 W4 O9 154.58(19) . 2 ?
O3 W4 O6 101.4(2) . . ?
O9 W4 O6 155.26(19) . . ?
O12 W4 O6 86.5(2) . . ?
O9 W4 O6 87.9(2) 2 . ?
O3 W4 O4 171.3(2) . 3 ?
O9 W4 O4 83.45(17) . 3 ?
O12 W4 O4 71.85(16) . 3 ?
O9 W4 O4 82.82(17) 2 3 ?
O6 W4 O4 72.08(16) . 3 ?
O4 P1 O4 109.23(18) . 2 ?
O4 P1 O4 109.23(18) . 3 ?
O4 P1 O4 109.23(18) 2 3 ?
O4 P1 O11 109.71(17) . . ?
O4 P1 O11 109.71(17) 2 . ?
O4 P1 O11 109.71(17) 3 . ?
W4 O12 W2 126.7(2) . 3 ?
P1 O11 W1 125.86(14) . . ?
P1 O11 W1 125.86(14) . 3 ?
W1 O11 W1 89.2(2) . 3 ?
P1 O11 W1 125.86(14) . 2 ?
W1 O11 W1 89.2(2) . 2 ?
W1 O11 W1 89.2(2) 3 2 ?
W1 O10 W3 151.7(3) . . ?
W4 O9 W4 152.1(3) . 3 ?
W3 O8 W2 152.4(3) . . ?
W3 O7 W2 126.5(2) . 3 ?
W1 O13 W1 126.8(2) 2 . ?
W3 O6 W4 126.7(2) . . ?
W2 O5 W1 150.5(3) . . ?
P1 O4 W2 125.1(2) . . ?
P1 O4 W4 126.2(2) . 2 ?
W2 O4 W4 89.49(14) . 2 ?
P1 O4 W3 126.3(2) . 2 ?
W2 O4 W3 88.98(14) . 2 ?
W4 O4 W3 88.93(14) 2 2 ?
C4 N3 C3 124.8(8) . . ?
N1 C4 C2 121.6(9) . . ?
N1 C4 N3 119.7(8) . . ?
C2 C4 N3 118.6(8) . . ?
O1A C3 N2 123.8(9) . . ?
O1A C3 N3 122.7(9) . . ?
N2 C3 N3 113.5(9) . . ?
C1 N2 C3 124.9(8) . . ?
C4 C2 C1 118.3(10) . . ?
N2 C1 C2 119.5(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
W1 O2 1.704(4) . ?
W1 O10 1.888(4) . ?
W1 O13 1.893(4) 3 ?
W1 O5 1.918(4) . ?
W1 O13 1.929(4) . ?
W1 O11 2.435(4) . ?
W2 O1 1.699(5) . ?
W2 O5 1.898(4) . ?
W2 O8 1.909(5) . ?
W2 O7 1.917(5) 2 ?
W2 O12 1.925(4) 2 ?
W2 O4 2.436(4) . ?
W3 O14 1.696(5) . ?
W3 O8 1.898(5) . ?
W3 O7 1.914(5) . ?
W3 O6 1.908(5) . ?
W3 O10 1.924(4) . ?
W3 O4 2.445(4) 3 ?
W4 O3 1.701(5) . ?
W4 O9 1.897(4) . ?
W4 O12 1.917(5) . ?
W4 O9 1.912(4) 2 ?
W4 O6 1.922(5) . ?
W4 O4 2.442(4) 3 ?
P1 O4 1.532(4) . ?
P1 O4 1.532(4) 2 ?
P1 O4 1.532(4) 3 ?
P1 O11 1.531(8) . ?
O1A C3 1.229(11) . ?
N3 C4 1.362(12) . ?
N3 C3 1.380(11) . ?
C4 N1 1.347(12) . ?
C4 C2 1.371(13) . ?
C3 N2 1.364(13) . ?
N2 C1 1.342(14) . ?
C2 C1 1.393(13) . ?
