# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UAcet_LT
_database_code_depnum_ccdc_archive 'CCDC 2429335'
loop_
_audit_author_name
_audit_author_address
'Mikhail Grigoriev'
;IPCE RAS
Russia
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 O8 U'
_chemical_formula_weight         424.15

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8398(13)
_cell_length_b                   9.4762(19)
_cell_length_c                   14.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.653(6)
_cell_angle_gamma                90
_cell_volume                     957.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5634
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      30.00

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.942
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    16.964
_shelx_estimated_absorpt_T_min   0.132
_shelx_estimated_absorpt_T_max   0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'TWINABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20166
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.301
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4753
_reflns_number_gt                4047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+2.2652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4753
_refine_ls_number_parameters     133
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
U1 U 0.22829(4) 0.38242(3) 0.64972(2) 0.00430(9) Uani 1 1 d . . . . .
O1 O 0.2307(9) 0.1955(6) 0.6455(4) 0.0114(12) Uani 1 1 d . . . . .
O2 O 0.2237(9) 0.5685(6) 0.6481(4) 0.0098(11) Uani 1 1 d . . . . .
O3 O 0.0789(8) 0.3767(6) 0.7979(4) 0.0078(12) Uani 1 1 d . . . . .
O4 O 0.3994(9) 0.3825(6) 0.7995(4) 0.0101(12) Uani 1 1 d . . . . .
O5 O 0.5646(8) 0.3864(6) 0.6240(5) 0.0127(13) Uani 1 1 d . U . . .
O6 O 0.8841(8) 0.3877(6) 0.6195(4) 0.0089(12) Uani 1 1 d . . . . .
O1W O 0.2114(9) 0.3824(5) 0.4907(4) 0.0086(11) Uani 1 1 d D . . . .
H1A H 0.193(15) 0.460(4) 0.464(5) 0.013 Uiso 1 1 d D U . . .
H1B H 0.198(15) 0.318(5) 0.452(4) 0.013 Uiso 1 1 d D U . . .
O2W O 0.2486(9) 0.1534(6) 0.3982(4) 0.0115(12) Uani 1 1 d D . . . .
H2D H 0.158(9) 0.152(11) 0.357(5) 0.017 Uiso 1 1 d D U . . .
H2E H 0.353(7) 0.138(10) 0.370(5) 0.017 Uiso 1 1 d D U . . .
C1 C 0.2409(12) 0.3814(8) 0.8422(6) 0.0114(16) Uani 1 1 d . U . . .
C2 C 0.2513(13) 0.3747(9) 0.9436(6) 0.0124(16) Uani 1 1 d . . . . .
H2A H 0.259988 0.470613 0.968347 0.019 Uiso 1 1 calc R U . . .
H2B H 0.367218 0.320803 0.964243 0.019 Uiso 1 1 calc R U . . .
H2C H 0.133521 0.328476 0.964581 0.019 Uiso 1 1 calc R U . . .
C3 C 0.7273(12) 0.3279(8) 0.6422(5) 0.0060(14) Uani 1 1 d . U . . .
C4 C 0.7359(13) 0.1861(9) 0.6884(6) 0.0122(17) Uani 1 1 d . . . . .
H4A H 0.863559 0.174658 0.720393 0.018 Uiso 1 1 calc R U . . .
H4B H 0.717566 0.111328 0.643019 0.018 Uiso 1 1 calc R U . . .
H4C H 0.632141 0.180242 0.731750 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
U1 O2 1.764(6) . ?
U1 O1 1.773(5) . ?
U1 O5 2.349(6) . ?
U1 O1W 2.349(6) . ?
U1 O6 2.376(6) 1_455 ?
U1 O4 2.457(6) . ?
U1 O3 2.462(6) . ?
U1 C1 2.843(9) . ?
O3 C1 1.261(10) . ?
O4 C1 1.279(10) . ?
O5 C3 1.261(9) . ?
O6 C3 1.272(9) . ?
O1W H1A 0.84(3) . ?
O1W H1B 0.84(3) . ?
O2W H2D 0.84(3) . ?
O2W H2E 0.86(3) . ?
C1 C2 1.500(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.507(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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 U1 O1 177.2(3) . . ?
O2 U1 O5 89.9(2) . . ?
O1 U1 O5 90.0(2) . . ?
O2 U1 O1W 89.2(2) . . ?
O1 U1 O1W 88.0(2) . . ?
O5 U1 O1W 80.8(2) . . ?
O2 U1 O6 87.7(2) . 1_455 ?
O1 U1 O6 91.4(2) . 1_455 ?
O5 U1 O6 159.7(2) . 1_455 ?
O1W U1 O6 79.0(2) . 1_455 ?
O2 U1 O4 91.1(2) . . ?
O1 U1 O4 91.5(2) . . ?
O5 U1 O4 73.6(2) . . ?
O1W U1 O4 154.4(2) . . ?
O6 U1 O4 126.6(2) 1_455 . ?
O2 U1 O3 91.5(2) . . ?
O1 U1 O3 90.8(2) . . ?
O5 U1 O3 126.5(2) . . ?
O1W U1 O3 152.7(2) . . ?
O6 U1 O3 73.73(19) 1_455 . ?
O4 U1 O3 52.92(18) . . ?
O2 U1 C1 90.9(3) . . ?
O1 U1 C1 91.8(3) . . ?
O5 U1 C1 100.2(2) . . ?
O1W U1 C1 178.9(2) . . ?
O6 U1 C1 99.9(2) 1_455 . ?
O4 U1 C1 26.7(2) . . ?
O3 U1 C1 26.3(2) . . ?
C1 O3 U1 94.0(5) . . ?
C1 O4 U1 93.8(5) . . ?
C3 O5 U1 145.0(6) . . ?
C3 O6 U1 141.4(5) . 1_655 ?
U1 O1W H1A 118(5) . . ?
U1 O1W H1B 133(5) . . ?
H1A O1W H1B 108(4) . . ?
H2D O2W H2E 104(4) . . ?
O3 C1 O4 119.2(8) . . ?
O3 C1 C2 121.1(8) . . ?
O4 C1 C2 119.4(8) . . ?
O3 C1 U1 59.7(4) . . ?
O4 C1 U1 59.6(4) . . ?
C2 C1 U1 177.6(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C3 O6 119.7(7) . . ?
O5 C3 C4 120.3(7) . . ?
O6 C3 C4 120.0(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
U1 O3 C1 O4 -2.0(8) . . . . ?
U1 O3 C1 C2 -177.4(7) . . . . ?
U1 O4 C1 O3 2.0(8) . . . . ?
U1 O4 C1 C2 177.4(6) . . . . ?
U1 O5 C3 O6 -168.8(7) . . . . ?
U1 O5 C3 C4 12.8(14) . . . . ?
U1 O6 C3 O5 163.3(6) 1_655 . . . ?
U1 O6 C3 C4 -18.3(13) 1_655 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1A O6 0.84(3) 1.96(3) 2.780(8) 166(8) 3_666 yes
O1W H1B O2W 0.84(3) 1.79(4) 2.584(8) 157(9) . yes
O2W H2D O4 0.84(3) 1.96(4) 2.762(8) 159(9) 4_565 yes
O2W H2E O3 0.86(3) 1.92(3) 2.774(8) 173(10) 4_665 yes

_refine_diff_density_max         2.672
_refine_diff_density_min         -2.850
_refine_diff_density_rms         0.335



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NpAcet_LT
_database_code_depnum_ccdc_archive 'CCDC 2429336'
loop_
_audit_author_name
_audit_author_address
'Mikhail Grigoriev'
;IPCE RAS
Russia
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 Np O8'
_chemical_formula_weight         423.12

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'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8194(4)
_cell_length_b                   9.4879(6)
_cell_length_c                   14.7820(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.768(2)
_cell_angle_gamma                90
_cell_volume                     955.31(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3748
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      27.91

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.942
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    10.892
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'TWINABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16210
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.296
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5479
_reflns_number_gt                4625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+4.4663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5479
_refine_ls_number_parameters     133
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000

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
Np1 Np 0.22711(4) 0.38279(3) 0.65059(2) 0.00588(9) Uani 1 1 d . . . . .
O1 O 0.2299(9) 0.1973(5) 0.6460(4) 0.0118(10) Uani 1 1 d . . . . .
O2 O 0.2218(9) 0.5671(6) 0.6509(4) 0.0124(10) Uani 1 1 d . . . . .
O3 O 0.0792(9) 0.3779(6) 0.7989(4) 0.0130(11) Uani 1 1 d . . . . .
O4 O 0.3983(8) 0.3830(6) 0.8004(4) 0.0106(11) Uani 1 1 d . . . . .
O5 O 0.5633(8) 0.3874(6) 0.6246(4) 0.0139(11) Uani 1 1 d . . . . .
O6 O 0.8812(8) 0.3880(6) 0.6195(4) 0.0115(11) Uani 1 1 d . . . . .
O1W O 0.2079(9) 0.3831(6) 0.4919(3) 0.0120(11) Uani 1 1 d D . . . .
H1A H 0.211(16) 0.456(5) 0.458(5) 0.018 Uiso 1 1 d D U . . .
H1B H 0.180(15) 0.315(5) 0.456(4) 0.018 Uiso 1 1 d D U . . .
O2W O 0.2488(9) 0.1531(7) 0.3992(4) 0.0147(11) Uani 1 1 d D . . . .
H2E H 0.347(8) 0.136(10) 0.368(5) 0.022 Uiso 1 1 d D U . . .
H2D H 0.149(7) 0.130(10) 0.367(5) 0.022 Uiso 1 1 d D U . . .
C1 C 0.2414(11) 0.3826(8) 0.8435(5) 0.0131(15) Uani 1 1 d . U . . .
C2 C 0.2497(13) 0.3729(9) 0.9450(5) 0.0153(16) Uani 1 1 d . . . . .
H2A H 0.238722 0.467560 0.970846 0.023 Uiso 1 1 calc R U . . .
H2B H 0.374772 0.330582 0.966090 0.023 Uiso 1 1 calc R U . . .
H2C H 0.141040 0.314307 0.964329 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7253(12) 0.3291(8) 0.6423(5) 0.0092(13) Uani 1 1 d . . . . .
C4 C 0.7340(12) 0.1861(8) 0.6885(5) 0.0126(15) Uani 1 1 d . . . . .
H4A H 0.845929 0.183588 0.732645 0.019 Uiso 1 1 calc R U . . .
H4B H 0.749492 0.112295 0.643020 0.019 Uiso 1 1 calc R U . . .
H4C H 0.612343 0.170125 0.719645 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Np1 O2 1.749(5) . ?
Np1 O1 1.761(5) . ?
Np1 O1W 2.342(5) . ?
Np1 O5 2.343(6) . ?
Np1 O6 2.382(5) 1_455 ?
Np1 O4 2.454(5) . ?
Np1 O3 2.458(5) . ?
Np1 C1 2.849(7) . ?
O3 C1 1.261(10) . ?
O4 C1 1.272(9) . ?
O5 C3 1.251(10) . ?
O6 C3 1.262(9) . ?
O1W H1A 0.85(3) . ?
O1W H1B 0.85(3) . ?
O2W H2E 0.84(3) . ?
O2W H2D 0.84(3) . ?
C1 C2 1.501(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.519(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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 Np1 O1 177.9(2) . . ?
O2 Np1 O1W 90.0(2) . . ?
O1 Np1 O1W 87.9(2) . . ?
O2 Np1 O5 90.1(2) . . ?
O1 Np1 O5 90.0(2) . . ?
O1W Np1 O5 81.0(2) . . ?
O2 Np1 O6 87.6(2) . 1_455 ?
O1 Np1 O6 91.5(2) . 1_455 ?
O1W Np1 O6 78.4(2) . 1_455 ?
O5 Np1 O6 159.32(19) . 1_455 ?
O2 Np1 O4 90.4(2) . . ?
O1 Np1 O4 91.7(2) . . ?
O1W Np1 O4 154.8(2) . . ?
O5 Np1 O4 73.81(19) . . ?
O6 Np1 O4 126.74(18) 1_455 . ?
O2 Np1 O3 90.4(2) . . ?
O1 Np1 O3 91.2(2) . . ?
O1W Np1 O3 152.6(2) . . ?
O5 Np1 O3 126.40(19) . . ?
O6 Np1 O3 74.19(19) 1_455 . ?
O4 Np1 O3 52.59(18) . . ?
O2 Np1 C1 89.9(2) . . ?
O1 Np1 C1 92.2(2) . . ?
O1W Np1 C1 178.7(2) . . ?
O5 Np1 C1 100.2(2) . . ?
O6 Np1 C1 100.3(2) 1_455 . ?
O4 Np1 C1 26.4(2) . . ?
O3 Np1 C1 26.2(2) . . ?
C1 O3 Np1 94.5(5) . . ?
C1 O4 Np1 94.4(5) . . ?
C3 O5 Np1 144.9(5) . . ?
C3 O6 Np1 141.1(5) . 1_655 ?
Np1 O1W H1A 126(5) . . ?
Np1 O1W H1B 129(5) . . ?
H1A O1W H1B 105(4) . . ?
H2E O2W H2D 106(4) . . ?
O3 C1 O4 118.4(7) . . ?
O3 C1 C2 120.7(7) . . ?
O4 C1 C2 120.6(7) . . ?
O3 C1 Np1 59.3(4) . . ?
O4 C1 Np1 59.2(4) . . ?
C2 C1 Np1 176.5(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C3 O6 119.7(7) . . ?
O5 C3 C4 120.2(7) . . ?
O6 C3 C4 120.0(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
Np1 O3 C1 O4 -2.2(7) . . . . ?
Np1 O3 C1 C2 -175.9(6) . . . . ?
Np1 O4 C1 O3 2.2(7) . . . . ?
Np1 O4 C1 C2 175.9(6) . . . . ?
Np1 O5 C3 O6 -169.4(6) . . . . ?
Np1 O5 C3 C4 12.6(13) . . . . ?
Np1 O6 C3 O5 162.5(5) 1_655 . . . ?
Np1 O6 C3 C4 -19.4(12) 1_655 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1A O6 0.85(3) 1.96(5) 2.775(8) 160(10) 3_666 yes
O1W H1B O2W 0.85(3) 1.83(6) 2.600(8) 150(10) . yes
O2W H2E O3 0.84(3) 1.93(3) 2.772(8) 173(10) 4_665 yes
O2W H2D O4 0.84(3) 1.93(3) 2.761(8) 168(9) 4_565 yes

_refine_diff_density_max         1.387
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.295



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UAcet_RT
_database_code_depnum_ccdc_archive 'CCDC 2429338'
loop_
_audit_author_name
_audit_author_address
'Mikhail Grigoriev'
;IPCE RAS
Russia
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 O8 U'
_chemical_formula_weight         424.15

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.6547(13)
_cell_length_b                   6.8416(9)
_cell_length_c                   14.920(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     985.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3451
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.62

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    16.483
_shelx_estimated_absorpt_T_min   0.206
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20844
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.560
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             1536
_reflns_number_gt                1258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0074P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1536
_refine_ls_number_parameters     82
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0333
_refine_ls_wR_factor_gt          0.0313
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
U1 U 0.61699(2) 0.250000 0.35181(2) 0.02074(5) Uani 1 2 d S T P . .
O1 O 0.4352(3) 0.250000 0.3542(3) 0.0356(9) Uani 1 2 d S T P . .
O1W O 0.6188(4) 0.250000 0.5103(2) 0.0453(10) Uani 1 2 d DS T P . .
H1A H 0.672(5) 0.250000 0.555(3) 0.068 Uiso 1 2 d DS U P . .
H1B H 0.537(2) 0.250000 0.528(4) 0.068 Uiso 1 2 d DS U P . .
O2W O 0.8451(4) 0.250000 0.6037(3) 0.0389(9) Uani 1 2 d DS T P . .
H2 H 0.855(4) 0.1522(14) 0.6384(18) 0.058 Uiso 1 1 d D U . . .
O2 O 0.7993(3) 0.250000 0.3547(3) 0.0333(8) Uani 1 2 d S T P . .
O3 O 0.6176(2) 0.0902(3) 0.20381(16) 0.0320(6) Uani 1 1 d . . . . .
O4 O 0.6140(3) 0.5916(3) 0.37926(17) 0.0361(6) Uani 1 1 d . . . . .
C1 C 0.6156(5) 0.250000 0.1603(4) 0.0319(11) Uani 1 2 d S T P . .
C2 C 0.6208(6) 0.250000 0.0601(3) 0.0391(13) Uani 1 2 d S T P . .
H2A H 0.535862 0.197651 0.036808 0.059 Uiso 0.5 1 calc R U P . .
H2B H 0.697040 0.170957 0.040296 0.059 Uiso 0.5 1 calc R U P . .
H2C H 0.632824 0.381392 0.038907 0.059 Uiso 0.5 1 calc R U P . .
C3 C 0.6747(5) 0.750000 0.3596(3) 0.0262(10) Uani 1 2 d S T P . .
C4 C 0.8134(5) 0.750000 0.3154(4) 0.0379(13) Uani 1 2 d S T P . .
H4A H 0.805860 0.692556 0.256920 0.057 Uiso 0.5 1 calc R U P . .
H4B H 0.877396 0.675517 0.350920 0.057 Uiso 0.5 1 calc R U P . .
H4C H 0.846248 0.881927 0.309991 0.057 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
U1 O1 1.755(3) . ?
U1 O2 1.761(3) . ?
U1 O1W 2.365(4) . ?
U1 O4 2.373(2) . ?
U1 O4 2.373(2) 7_565 ?
U1 O3 2.464(2) . ?
U1 O3 2.464(2) 7_565 ?
U1 C1 2.857(5) . ?
O1W H1A 0.848(19) . ?
O1W H1B 0.828(19) . ?
O2W H2 0.852(16) . ?
O2W H2 0.852(16) 7_565 ?
O3 C1 1.272(3) . ?
O4 C3 1.266(3) . ?
C1 C2 1.496(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2A 0.96(2) 7_565 ?
C2 H2B 0.96(3) 7_565 ?
C2 H2C 0.960(8) 7_565 ?
C3 C4 1.493(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4A 0.96(3) 7_575 ?
C4 H4B 0.96(3) 7_575 ?
C4 H4C 0.960(5) 7_575 ?

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 U1 O2 177.45(17) . . ?
O1 U1 O1W 89.27(16) . . ?
O2 U1 O1W 88.18(16) . . ?
O1 U1 O4 89.11(6) . . ?
O2 U1 O4 90.45(6) . . ?
O1W U1 O4 80.07(6) . . ?
O1 U1 O4 89.12(6) . 7_565 ?
O2 U1 O4 90.45(6) . 7_565 ?
O1W U1 O4 80.07(6) . 7_565 ?
O4 U1 O4 160.08(12) . 7_565 ?
O1 U1 O3 91.18(13) . . ?
O2 U1 O3 91.11(13) . . ?
O1W U1 O3 153.65(5) . . ?
O4 U1 O3 126.28(8) . . ?
O4 U1 O3 73.60(8) 7_565 . ?
O1 U1 O3 91.18(13) . 7_565 ?
O2 U1 O3 91.11(13) . 7_565 ?
O1W U1 O3 153.65(5) . 7_565 ?
O4 U1 O3 73.60(8) . 7_565 ?
O4 U1 O3 126.27(8) 7_565 7_565 ?
O3 U1 O3 52.68(10) . 7_565 ?
O1 U1 C1 90.89(16) . . ?
O2 U1 C1 91.65(16) . . ?
O1W U1 C1 179.84(13) . . ?
O4 U1 C1 99.93(6) . . ?
O4 U1 C1 99.93(6) 7_565 . ?
O3 U1 C1 26.34(5) . . ?
O3 U1 C1 26.34(5) 7_565 . ?
U1 O1W H1A 143(4) . . ?
U1 O1W H1B 108(4) . . ?
H1A O1W H1B 109(3) . . ?
H2 O2W H2 103(3) . 7_565 ?
C1 O3 U1 94.4(2) . . ?
C3 O4 U1 142.9(3) . . ?
O3 C1 O3 118.6(5) 7_565 . ?
O3 C1 C2 120.6(2) 7_565 . ?
O3 C1 C2 120.6(2) . . ?
O3 C1 U1 59.3(2) 7_565 . ?
O3 C1 U1 59.3(2) . . ?
C2 C1 U1 177.8(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5(6) . 7_565 ?
H2A C2 H2A 43.8 . 7_565 ?
H2B C2 H2A 138.9 . 7_565 ?
H2C C2 H2A 68.6 . 7_565 ?
C1 C2 H2B 109.5(7) . 7_565 ?
H2A C2 H2B 138.9 . 7_565 ?
H2B C2 H2B 68.6 . 7_565 ?
H2C C2 H2B 43.8 . 7_565 ?
H2A C2 H2B 109.5 7_565 7_565 ?
C1 C2 H2C 109.47(17) . 7_565 ?
H2A C2 H2C 68.6 . 7_565 ?
H2B C2 H2C 43.8 . 7_565 ?
H2C C2 H2C 138.9 . 7_565 ?
H2A C2 H2C 109.5 7_565 7_565 ?
H2B C2 H2C 109.5 7_565 7_565 ?
O4 C3 O4 117.7(4) 7_575 . ?
O4 C3 C4 121.2(2) 7_575 . ?
O4 C3 C4 121.2(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5(6) . 7_575 ?
H4A C4 H4A 48.3 . 7_575 ?
H4B C4 H4A 140.2 . 7_575 ?
H4C C4 H4A 64.1 . 7_575 ?
C3 C4 H4B 109.5(7) . 7_575 ?
H4A C4 H4B 140.2 . 7_575 ?
H4B C4 H4B 64.1 . 7_575 ?
H4C C4 H4B 48.3 . 7_575 ?
H4A C4 H4B 109.5 7_575 7_575 ?
C3 C4 H4C 109.47(11) . 7_575 ?
H4A C4 H4C 64.1 . 7_575 ?
H4B C4 H4C 48.3 . 7_575 ?
H4C C4 H4C 140.2 . 7_575 ?
H4A C4 H4C 109.5 7_575 7_575 ?
H4B C4 H4C 109.5 7_575 7_575 ?

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
U1 O3 C1 O3 1.7(5) . . . 7_565 ?
U1 O3 C1 C2 177.5(4) . . . . ?
U1 O4 C3 O4 165.71(13) . . . 7_575 ?
U1 O4 C3 C4 -14.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1A O2W 0.848(19) 1.82(3) 2.591(6) 151(6) . yes
O1W H1B O4 0.828(19) 2.29(3) 2.990(4) 143(3) 5_666 yes
O1W H1B O4 0.828(19) 2.29(3) 2.990(4) 143(3) 3_646 yes
O2W H2 O3 0.852(16) 1.942(14) 2.789(3) 173(3) 2_655 yes

_refine_diff_density_max         0.593
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.148



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PuAcet_LT
_database_code_depnum_ccdc_archive 'CCDC 2429337'
loop_
_audit_author_name
_audit_author_address
'Mikhail Grigoriev'
;IPCE RAS
Russia
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 O8 Pu'
_chemical_formula_weight         428.12

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'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8030(6)
_cell_length_b                   9.5082(10)
_cell_length_c                   14.7705(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.636(4)
_cell_angle_gamma                90
_cell_volume                     954.41(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2056
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      24.52

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.979
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.920
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16548
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.143
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2792
_reflns_number_gt                2103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+24.8931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2792
_refine_ls_number_parameters     133
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
Pu1 Pu 0.22724(6) 0.38301(4) 0.65119(3) 0.01015(10) Uani 1 1 d . . . . .
O1 O 0.2290(13) 0.2008(7) 0.6489(6) 0.0164(15) Uani 1 1 d . . . . .
O2 O 0.2225(13) 0.5658(7) 0.6519(6) 0.0176(15) Uani 1 1 d . . . . .
O3 O 0.0793(11) 0.3784(9) 0.7992(5) 0.0179(16) Uani 1 1 d . . . . .
O4 O 0.3999(10) 0.3841(9) 0.8006(5) 0.0161(15) Uani 1 1 d . . . . .
O5 O 0.5617(11) 0.3870(9) 0.6245(5) 0.0179(16) Uani 1 1 d . . . . .
O6 O 0.8826(11) 0.3887(9) 0.6201(5) 0.0184(16) Uani 1 1 d . . . . .
O1W O 0.2083(12) 0.3839(9) 0.4916(5) 0.0171(16) Uani 1 1 d D . . . .
H1A H 0.19(2) 0.447(8) 0.451(5) 0.026 Uiso 1 1 d D U . . .
H1B H 0.23(2) 0.308(6) 0.462(6) 0.026 Uiso 1 1 d D U . . .
O2W O 0.2481(12) 0.1519(9) 0.4001(5) 0.0203(18) Uani 1 1 d D . . . .
H2D H 0.139(7) 0.134(15) 0.373(7) 0.030 Uiso 1 1 d D U . . .
H2E H 0.336(10) 0.124(14) 0.365(6) 0.030 Uiso 1 1 d D U . . .
C1 C 0.2383(18) 0.3876(13) 0.8433(8) 0.024(2) Uani 1 1 d . U . . .
C2 C 0.2508(17) 0.3744(14) 0.9448(7) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.264783 0.468074 0.972003 0.035 Uiso 1 1 calc R U . . .
H2B H 0.365088 0.316720 0.963341 0.035 Uiso 1 1 calc R U . . .
H2C H 0.130785 0.329802 0.965233 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7256(18) 0.3294(11) 0.6413(7) 0.015(2) Uani 1 1 d . . . . .
C4 C 0.7338(18) 0.1889(12) 0.6876(8) 0.021(3) Uani 1 1 d . . . . .
H4A H 0.857073 0.180924 0.724205 0.031 Uiso 1 1 calc R U . . .
H4B H 0.727457 0.114100 0.641884 0.031 Uiso 1 1 calc R U . . .
H4C H 0.622166 0.179923 0.726814 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pu1 O1 1.733(7) . ?
Pu1 O2 1.739(7) . ?
Pu1 O5 2.327(7) . ?
Pu1 O1W 2.354(7) . ?
Pu1 O6 2.369(8) 1_455 ?
Pu1 O3 2.449(7) . ?
Pu1 O4 2.452(7) . ?
Pu1 C1 2.835(12) . ?
O3 C1 1.240(13) . ?
O4 C1 1.293(14) . ?
O5 C3 1.257(14) . ?
O6 C3 1.260(13) . ?
O1W H1A 0.85(2) . ?
O1W H1B 0.85(2) . ?
O2W H2D 0.85(2) . ?
O2W H2E 0.85(2) . ?
C1 C2 1.503(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.500(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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 Pu1 O2 179.0(4) . . ?
O1 Pu1 O5 90.3(4) . . ?
O2 Pu1 O5 90.2(4) . . ?
O1 Pu1 O1W 89.1(3) . . ?
O2 Pu1 O1W 90.1(4) . . ?
O5 Pu1 O1W 80.7(3) . . ?
O1 Pu1 O6 91.5(4) . 1_455 ?
O2 Pu1 O6 87.7(4) . 1_455 ?
O5 Pu1 O6 158.9(3) . 1_455 ?
O1W Pu1 O6 78.3(3) . 1_455 ?
O1 Pu1 O3 90.2(3) . . ?
O2 Pu1 O3 90.2(3) . . ?
O5 Pu1 O3 126.7(3) . . ?
O1W Pu1 O3 152.6(3) . . ?
O6 Pu1 O3 74.3(3) 1_455 . ?
O1 Pu1 O4 91.1(3) . . ?
O2 Pu1 O4 89.9(3) . . ?
O5 Pu1 O4 73.8(2) . . ?
O1W Pu1 O4 154.5(3) . . ?
O6 Pu1 O4 127.1(2) 1_455 . ?
O3 Pu1 O4 52.9(2) . . ?
O1 Pu1 C1 92.0(4) . . ?
O2 Pu1 C1 88.8(4) . . ?
O5 Pu1 C1 100.9(3) . . ?
O1W Pu1 C1 178.0(3) . . ?
O6 Pu1 C1 100.0(3) 1_455 . ?
O3 Pu1 C1 25.8(3) . . ?
O4 Pu1 C1 27.1(3) . . ?
C1 O3 Pu1 94.8(7) . . ?
C1 O4 Pu1 93.2(7) . . ?
C3 O5 Pu1 145.6(7) . . ?
C3 O6 Pu1 141.6(7) . 1_655 ?
Pu1 O1W H1A 135(7) . . ?
Pu1 O1W H1B 120(7) . . ?
H1A O1W H1B 105(3) . . ?
H2D O2W H2E 106(3) . . ?
O3 C1 O4 118.9(11) . . ?
O3 C1 C2 121.8(11) . . ?
O4 C1 C2 118.3(10) . . ?
O3 C1 Pu1 59.4(6) . . ?
O4 C1 Pu1 59.7(6) . . ?
C2 C1 Pu1 174.1(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C3 O6 120.7(10) . . ?
O5 C3 C4 119.5(10) . . ?
O6 C3 C4 119.8(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
Pu1 O3 C1 O4 -5.2(12) . . . . ?
Pu1 O3 C1 C2 -173.2(11) . . . . ?
Pu1 O4 C1 O3 5.2(12) . . . . ?
Pu1 O4 C1 C2 173.6(10) . . . . ?
Pu1 O5 C3 O6 -167.6(8) . . . . ?
Pu1 O5 C3 C4 12.1(19) . . . . ?
Pu1 O6 C3 O5 162.7(8) 1_655 . . . ?
Pu1 O6 C3 C4 -17.1(17) 1_655 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1A O6 0.85(2) 1.94(3) 2.772(11) 167(11) 3_666 yes
O1W H1B O2W 0.85(2) 1.76(2) 2.608(11) 176(14) . yes
O2W H2D O4 0.85(2) 1.91(3) 2.751(11) 172(14) 4_565 yes
O2W H2E O3 0.85(2) 1.96(4) 2.773(11) 160(12) 4_665 yes

_refine_diff_density_max         3.423
_refine_diff_density_min         -2.607
_refine_diff_density_rms         0.408



