# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_100KPuWO
_database_code_depnum_ccdc_archive 'CCDC 1902033'
loop_
_audit_author_name
_audit_author_address
'Justin Cross' 'Los Alamos National Laboratory'
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Plutonium(III)tungstate hydrate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Pu(W2O7OH)(H2O)
_chemical_formula_sum            'O9 Pu W2'
_chemical_formula_weight         753.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   5.8737(6)
_cell_length_b                   8.6858(8)
_cell_length_c                   7.0567(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.4079(18)
_cell_angle_gamma                90
_cell_volume                     347.08(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1121
_cell_measurement_theta_min      2.994
_cell_measurement_theta_max      30.524

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    7.212

_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    42.465
_shelx_estimated_absorpt_T_min   0.25
_shelx_estimated_absorpt_T_max   0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            1121
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.994
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1121
_reflns_number_gt                1023
_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.
;

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_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)+(0.0281P)²+5.1115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1121
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
Pu1 Pu 0.23915(7) 0.2500 0.28061(6) 0.00334(10) Uani 1 2 d S T P . .
W1 W 0.29593(5) 0.06246(3) -0.18251(4) 0.00422(9) Uani 1 1 d . . . . .
O1 O 0.1423(13) 0.2500 -0.1247(12) 0.0059(14) Uani 1 2 d S T P . .
O2 O 0.5639(10) -0.0659(6) -0.1318(9) 0.0064(10) Uani 1 1 d . . . . .
O3 O 0.0801(10) -0.0742(6) -0.1662(8) 0.0066(10) Uani 1 1 d . . . . .
O4 O 0.2426(10) 0.0867(6) -0.4384(8) 0.0070(10) Uani 1 1 d . . . . .
O5 O 0.6628(15) 0.2500 0.4953(13) 0.0121(17) Uani 1 2 d S T P . .
O6 O 0.5533(13) 0.2500 -0.1603(12) 0.0053(14) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pu1 0.00236(17) 0.00331(18) 0.00448(18) 0.000 0.00112(13) 0.000
W1 0.00318(15) 0.00366(15) 0.00547(15) 0.00004(10) 0.00055(10) -0.00027(9)
O1 0.002(3) 0.005(4) 0.010(4) 0.000 -0.002(3) 0.000
O2 0.005(2) 0.004(2) 0.009(3) -0.003(2) 0.001(2) 0.0010(19)
O3 0.005(2) 0.006(3) 0.007(2) -0.003(2) -0.001(2) -0.0004(19)
O4 0.008(2) 0.007(3) 0.005(2) 0.002(2) -0.001(2) 0.000(2)
O5 0.009(4) 0.020(4) 0.008(4) 0.000 0.001(3) 0.000
O6 0.005(3) 0.005(3) 0.008(4) 0.000 0.005(3) 0.000

_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 O2 2.375(5) 2_655 ?
Pu1 O2 2.375(5) 3_655 ?
Pu1 O3 2.387(6) 3 ?
Pu1 O3 2.387(6) 2 ?
Pu1 O4 2.434(5) 4_566 ?
Pu1 O4 2.434(5) 1_556 ?
Pu1 O5 2.546(8) . ?
Pu1 O1 2.764(8) . ?
W1 O4 1.761(6) . ?
W1 O3 1.763(6) . ?
W1 O2 1.884(5) . ?
W1 O1 1.957(4) . ?
W1 O2 2.151(6) 3_655 ?
W1 O6 2.199(5) . ?
W1 W1 3.2059(6) 3_655 ?
O1 W1 1.957(4) 4_565 ?
O2 W1 2.151(6) 3_655 ?
O2 Pu1 2.375(5) 3_655 ?
O3 Pu1 2.387(6) 3 ?
O4 Pu1 2.434(5) 1_554 ?
O6 W1 2.199(5) 4_565 ?

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 Pu1 O2 84.6(3) 2_655 3_655 ?
O2 Pu1 O3 135.4(2) 2_655 3 ?
O2 Pu1 O3 81.43(19) 3_655 3 ?
O2 Pu1 O3 81.43(19) 2_655 2 ?
O2 Pu1 O3 135.4(2) 3_655 2 ?
O3 Pu1 O3 79.6(3) 3 2 ?
O2 Pu1 O4 93.92(19) 2_655 4_566 ?
O2 Pu1 O4 148.5(2) 3_655 4_566 ?
O3 Pu1 O4 118.96(19) 3 4_566 ?
O3 Pu1 O4 74.84(19) 2 4_566 ?
O2 Pu1 O4 148.5(2) 2_655 1_556 ?
O2 Pu1 O4 93.92(19) 3_655 1_556 ?
O3 Pu1 O4 74.84(19) 3 1_556 ?
O3 Pu1 O4 118.96(19) 2 1_556 ?
O4 Pu1 O4 71.3(3) 4_566 1_556 ?
O2 Pu1 O5 75.5(2) 2_655 . ?
O2 Pu1 O5 75.5(2) 3_655 . ?
O3 Pu1 O5 139.21(14) 3 . ?
O3 Pu1 O5 139.21(14) 2 . ?
O4 Pu1 O5 73.7(2) 4_566 . ?
O4 Pu1 O5 73.7(2) 1_556 . ?
O2 Pu1 O1 62.16(17) 2_655 . ?
O2 Pu1 O1 62.16(17) 3_655 . ?
O3 Pu1 O1 73.90(18) 3 . ?
O3 Pu1 O1 73.90(18) 2 . ?
O4 Pu1 O1 142.94(14) 4_566 . ?
O4 Pu1 O1 142.94(14) 1_556 . ?
O5 Pu1 O1 121.0(2) . . ?
O4 W1 O3 102.3(3) . . ?
O4 W1 O2 100.2(3) . . ?
O3 W1 O2 99.7(2) . . ?
O4 W1 O1 98.5(3) . . ?
O3 W1 O1 99.6(3) . . ?
O2 W1 O1 149.5(3) . . ?
O4 W1 O2 166.0(2) . 3_655 ?
O3 W1 O2 91.5(2) . 3_655 ?
O2 W1 O2 75.0(3) . 3_655 ?
O1 W1 O2 81.1(3) . 3_655 ?
O4 W1 O6 85.2(3) . . ?
O3 W1 O6 170.7(3) . . ?
O2 W1 O6 84.3(2) . . ?
O1 W1 O6 73.4(2) . . ?
O2 W1 O6 81.3(3) 3_655 . ?
O4 W1 W1 139.07(18) . 3_655 ?
O3 W1 W1 96.71(19) . 3_655 ?
O2 W1 W1 40.40(18) . 3_655 ?
O1 W1 W1 113.7(2) . 3_655 ?
O2 W1 W1 34.59(14) 3_655 3_655 ?
O6 W1 W1 80.81(19) . 3_655 ?
W1 O1 W1 112.7(4) . 4_565 ?
W1 O1 Pu1 103.7(3) . . ?
W1 O1 Pu1 103.7(3) 4_565 . ?
W1 O2 W1 105.0(3) . 3_655 ?
W1 O2 Pu1 142.6(3) . 3_655 ?
W1 O2 Pu1 111.5(2) 3_655 3_655 ?
W1 O3 Pu1 157.4(3) . 3 ?
W1 O4 Pu1 150.0(3) . 1_554 ?
W1 O6 W1 95.6(3) . 4_565 ?

_refine_diff_density_max         2.444
_refine_diff_density_min         -2.857
_refine_diff_density_rms         0.491

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL twin in P2(1)/m
CELL 0.71073   5.87370   8.68580   7.05670  90.0000 105.4079  90.0000
ZERR    2.00   0.00060   0.00080   0.00070   0.0000   0.0018   0.0000
LATT  1
SYMM -X, 0.5+Y, -Z
SFAC O W PU
UNIT 18 4 2
TEMP 23.000

L.S. 15
BOND
ACTA
FMAP 2
PLAN 20

WGHT    0.028100    5.111500
BASF   0.08966
FVAR       0.26931
PU1   3    0.239150    0.250000    0.280606    10.50000    0.00236    0.00331 =
         0.00448    0.00000    0.00112    0.00000
W1    2    0.295931    0.062464   -0.182512    11.00000    0.00318    0.00366 =
         0.00547    0.00004    0.00055   -0.00027
O1    1    0.142279    0.250000   -0.124721    10.50000    0.00179    0.00465 =
         0.00966    0.00000   -0.00152    0.00000
O2    1    0.563916   -0.065924   -0.131793    11.00000    0.00545    0.00393 =
         0.00935   -0.00280    0.00104    0.00097
O3    1    0.080110   -0.074199   -0.166186    11.00000    0.00471    0.00646 =
         0.00681   -0.00294   -0.00146   -0.00035
O4    1    0.242591    0.086689   -0.438381    11.00000    0.00781    0.00670 =
         0.00500    0.00227   -0.00105   -0.00046
O5    1    0.662754    0.250000    0.495305    10.50000    0.00865    0.01956 =
         0.00768    0.00000    0.00124    0.00000
O6    1    0.553325    0.250000   -0.160263    10.50000    0.00508    0.00476 =
         0.00790    0.00000    0.00516    0.00000
HKLF 5

REM  twin in P2(1)/m
REM R1 =  0.0245 for    1023 Fo > 4sig(Fo)  and  0.0297 for all    1121 data
REM     62 parameters refined using      0 restraints

END

WGHT      0.0281      5.1168

REM Highest difference peak  2.444,  deepest hole -2.857,  1-sigma level  0.491
Q1    1   0.1926  0.2500  0.2020  10.50000  0.05    2.44
Q2    1   0.6898  0.2500 -0.2985  10.50000  0.05    2.25
Q3    1   0.8478  0.2500 -0.0137  10.50000  0.05    2.10
Q4    1   0.3620 -0.2500 -0.2082  10.50000  0.05    1.82
Q5    1  -0.0053  0.2500 -0.0428  10.50000  0.05    1.80
Q6    1   0.3439  0.2500 -0.3783  10.50000  0.05    1.76
Q7    1   0.3487 -0.0594 -0.1391  11.00000  0.05    1.73
Q8    1   0.3255  0.1762 -0.1664  11.00000  0.05    1.63
Q9    1   0.4034  0.2500  0.0000  10.50000  0.05    1.62
Q10   1   0.3435  0.0517 -0.0979  11.00000  0.05    1.58
Q11   1   0.1854 -0.0688 -0.4005  11.00000  0.05    1.57
Q12   1   0.3244  0.2500  0.2614  10.50000  0.05    1.55
Q13   1   0.3351  0.0591 -0.3223  11.00000  0.05    1.50
Q14   1   0.1374  0.2500  0.0510  10.50000  0.05    1.48
Q15   1   0.0547  0.0752 -0.5073  11.00000  0.05    1.47
Q16   1   0.3603  0.2500  0.3842  10.50000  0.05    1.47
Q17   1   0.7969  0.1131  0.7084  11.00000  0.05    1.46
Q18   1   0.3329  0.0432 -0.4371  11.00000  0.05    1.42
Q19   1   0.3878  0.1058 -0.5266  11.00000  0.05    1.40
Q20   1   0.2452  0.1125 -0.5220  11.00000  0.05    1.38
;
_shelx_res_checksum              47355
####################################################################### 
# 
# 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_CeWO
_database_code_depnum_ccdc_archive 'CCDC 1902037'
loop_
_audit_author_name
_audit_author_address
'Justin Cross' 'Los Alamos National Laboratory'
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Cerium tungstate hydrate'
_chemical_melting_point          N/A
_chemical_formula_moiety         Ce(W2O7)(OH)(H2O)
_chemical_formula_sum            'H2 Ce O9 W2'
_chemical_formula_weight         653.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.9437(13)
_cell_length_b                   8.7122(19)
_cell_length_c                   7.1181(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.854(3)
_cell_angle_gamma                90.00
_cell_volume                     354.57(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6849
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_diffrn    6.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    38.691
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            6849
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         28.33
_reflns_number_total             930
_reflns_number_gt                835
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0113P)²+1.7819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00066(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         930
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0386
_refine_ls_wR_factor_gt          0.0374
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.20377(4) 0.06252(3) 0.18125(3) 0.00594(9) Uani 1 1 d . . .
Ce1 Ce 0.25906(8) 0.2500 -0.28096(7) 0.00633(12) Uani 1 2 d S . .
O2 O 0.3526(10) 0.2500 0.1205(9) 0.0090(12) Uani 1 2 d S . .
O6 O -0.0520(10) 0.2500 0.1593(8) 0.0069(12) Uani 1 2 d S . .
O5 O -0.0616(7) -0.0661(4) 0.1321(6) 0.0073(8) Uani 1 1 d . . .
O4 O 0.2583(8) 0.0861(5) 0.4345(6) 0.0098(9) Uani 1 1 d . . .
O3 O 0.4186(7) -0.0718(4) 0.1646(6) 0.0086(9) Uani 1 1 d . . .
O1 O -0.1577(11) 0.2500 -0.5006(9) 0.0150(14) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.00508(14) 0.00581(13) 0.00636(13) -0.00004(9) 0.00060(9) 0.00010(9)
Ce1 0.0055(2) 0.0060(2) 0.0073(2) 0.000 0.00125(18) 0.000
O2 0.010(3) 0.007(3) 0.009(3) 0.000 0.001(3) 0.000
O6 0.006(3) 0.009(3) 0.005(3) 0.000 0.001(2) 0.000
O5 0.008(2) 0.009(2) 0.005(2) -0.0005(16) 0.0018(17) -0.0009(16)
O4 0.010(2) 0.011(2) 0.008(2) 0.0004(16) 0.0014(18) -0.0025(17)
O3 0.009(2) 0.008(2) 0.007(2) 0.0001(16) 0.0007(18) -0.0004(17)
O1 0.012(3) 0.023(3) 0.012(3) 0.000 0.006(3) 0.000

_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
W1 O4 1.755(4) . ?
W1 O3 1.760(4) . ?
W1 O5 1.888(4) . ?
W1 O2 1.961(3) . ?
W1 O5 2.159(4) 3 ?
W1 O6 2.208(4) . ?
W1 W1 3.2089(7) 3 ?
Ce1 O5 2.397(4) 3 ?
Ce1 O5 2.397(4) 2 ?
Ce1 O3 2.429(4) 2_655 ?
Ce1 O3 2.429(4) 3_655 ?
Ce1 O4 2.477(4) 1_554 ?
Ce1 O4 2.477(4) 4_564 ?
Ce1 O1 2.543(6) . ?
Ce1 O2 2.758(6) . ?
O2 W1 1.961(3) 4_565 ?
O6 W1 2.208(4) 4_565 ?
O5 W1 2.159(4) 3 ?
O5 Ce1 2.397(4) 3 ?
O4 Ce1 2.477(4) 1_556 ?
O3 Ce1 2.429(4) 3_655 ?

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
O4 W1 O3 102.3(2) . . ?
O4 W1 O5 99.80(18) . . ?
O3 W1 O5 100.22(18) . . ?
O4 W1 O2 99.3(2) . . ?
O3 W1 O2 99.2(2) . . ?
O5 W1 O2 149.1(2) . . ?
O4 W1 O5 165.99(18) . 3 ?
O3 W1 O5 91.52(17) . 3 ?
O5 W1 O5 75.27(18) . 3 ?
O2 W1 O5 80.4(2) . 3 ?
O4 W1 O6 85.2(2) . . ?
O3 W1 O6 170.27(19) . . ?
O5 W1 O6 84.36(16) . . ?
O2 W1 O6 73.23(19) . . ?
O5 W1 O6 81.29(18) 3 . ?
O4 W1 W1 138.83(14) . 3 ?
O3 W1 W1 97.02(14) . 3 ?
O5 W1 W1 40.58(12) . 3 ?
O2 W1 W1 113.11(17) . 3 ?
O5 W1 W1 34.69(11) 3 3 ?
O6 W1 W1 80.81(13) . 3 ?
O5 Ce1 O5 83.87(19) 3 2 ?
O5 Ce1 O3 135.41(14) 3 2_655 ?
O5 Ce1 O3 81.84(14) 2 2_655 ?
O5 Ce1 O3 81.84(14) 3 3_655 ?
O5 Ce1 O3 135.41(14) 2 3_655 ?
O3 Ce1 O3 79.44(19) 2_655 3_655 ?
O5 Ce1 O4 94.83(13) 3 1_554 ?
O5 Ce1 O4 148.75(14) 2 1_554 ?
O3 Ce1 O4 118.19(14) 2_655 1_554 ?
O3 Ce1 O4 74.66(14) 3_655 1_554 ?
O5 Ce1 O4 148.75(14) 3 4_564 ?
O5 Ce1 O4 94.83(13) 2 4_564 ?
O3 Ce1 O4 74.66(14) 2_655 4_564 ?
O3 Ce1 O4 118.19(14) 3_655 4_564 ?
O4 Ce1 O4 70.42(19) 1_554 4_564 ?
O5 Ce1 O1 76.08(14) 3 . ?
O5 Ce1 O1 76.08(14) 2 . ?
O3 Ce1 O1 139.02(10) 2_655 . ?
O3 Ce1 O1 139.02(10) 3_655 . ?
O4 Ce1 O1 73.35(15) 1_554 . ?
O4 Ce1 O1 73.35(15) 4_564 . ?
O5 Ce1 O2 61.73(13) 3 . ?
O5 Ce1 O2 61.73(13) 2 . ?
O3 Ce1 O2 74.32(13) 2_655 . ?
O3 Ce1 O2 74.32(13) 3_655 . ?
O4 Ce1 O2 143.31(10) 1_554 . ?
O4 Ce1 O2 143.31(10) 4_564 . ?
O1 Ce1 O2 121.58(19) . . ?
W1 O2 W1 112.8(3) 4_565 . ?
W1 O2 Ce1 104.65(19) 4_565 . ?
W1 O2 Ce1 104.65(19) . . ?
W1 O6 W1 95.4(2) 4_565 . ?
W1 O5 W1 104.73(18) . 3 ?
W1 O5 Ce1 143.1(2) . 3 ?
W1 O5 Ce1 111.46(17) 3 3 ?
W1 O4 Ce1 150.0(2) . 1_556 ?
W1 O3 Ce1 157.1(2) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.312
####################################################################### 
# 
# 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_PrWO
_database_code_depnum_ccdc_archive 'CCDC 1902038'
loop_
_audit_author_name
_audit_author_address
'Justin Cross' 'Los Alamos National Laboratory'
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Praseodymium tungstate hydrate'
_chemical_melting_point          N/A
_chemical_formula_moiety         Pr(W2O7)(OH)(H2O)
_chemical_formula_sum            'O9 Pr W2'
_chemical_formula_weight         652.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.90400(10)
_cell_length_b                   8.71290(10)
_cell_length_c                   7.09350(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6950(10)
_cell_angle_gamma                90.00
_cell_volume                     351.291(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7899
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      28.91

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_diffrn    6.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             558
_exptl_absorpt_coefficient_mu    39.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            7899
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         28.91
_reflns_number_total             943
_reflns_number_gt                938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0094P)²+0.7577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00309(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         943
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0104
_refine_ls_R_factor_gt           0.0103
_refine_ls_wR_factor_ref         0.0259
_refine_ls_wR_factor_gt          0.0259
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.203909(19) 0.062610(13) 0.182277(16) 0.00668(6) Uani 1 1 d . . .
Pr1 Pr 0.25899(4) 0.2500 -0.28027(3) 0.00742(7) Uani 1 2 d S . .
O2 O 0.3542(5) 0.2500 0.1209(5) 0.0093(6) Uani 1 2 d S . .
O6 O -0.0526(5) 0.2500 0.1578(5) 0.0100(6) Uani 1 2 d S . .
O5 O -0.0631(4) -0.0652(2) 0.1327(3) 0.0101(4) Uani 1 1 d . . .
O4 O 0.2587(4) 0.0865(3) 0.4362(3) 0.0125(4) Uani 1 1 d . . .
O3 O 0.4195(4) -0.0724(2) 0.1662(4) 0.0131(5) Uani 1 1 d . . .
O1 O -0.1611(6) 0.2500 -0.4974(5) 0.0214(7) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.00782(8) 0.00561(8) 0.00597(8) 0.00003(3) 0.00078(5) 0.00022(3)
Pr1 0.00814(11) 0.00738(12) 0.00674(11) 0.000 0.00202(8) 0.000
O2 0.0094(14) 0.0075(14) 0.0116(14) 0.000 0.0039(11) 0.000
O6 0.0105(14) 0.0078(14) 0.0113(14) 0.000 0.0023(11) 0.000
O5 0.0102(10) 0.0110(11) 0.0090(10) 0.0010(8) 0.0024(8) -0.0020(7)
O4 0.0162(11) 0.0116(10) 0.0084(10) -0.0014(8) 0.0009(8) 0.0015(9)
O3 0.0128(11) 0.0131(11) 0.0128(11) 0.0021(8) 0.0023(9) 0.0043(8)
O1 0.0168(16) 0.032(2) 0.0138(16) 0.000 0.0013(13) 0.000

_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
W1 O4 1.754(2) . ?
W1 O3 1.759(2) . ?
W1 O5 1.884(2) . ?
W1 O2 1.9626(16) . ?
W1 O5 2.163(2) 3 ?
W1 O6 2.202(2) . ?
W1 W1 3.2103(2) 3 ?
Pr1 O5 2.384(2) 3 ?
Pr1 O5 2.384(2) 2 ?
Pr1 O3 2.413(2) 2_655 ?
Pr1 O3 2.413(2) 3_655 ?
Pr1 O4 2.464(2) 1_554 ?
Pr1 O4 2.464(2) 4_564 ?
Pr1 O1 2.541(3) . ?
Pr1 O2 2.747(3) . ?
O2 W1 1.9626(16) 4_565 ?
O6 W1 2.202(2) 4_565 ?
O5 W1 2.163(2) 3 ?
O5 Pr1 2.384(2) 3 ?
O4 Pr1 2.464(2) 1_556 ?
O3 Pr1 2.413(2) 3_655 ?

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
O4 W1 O3 102.14(11) . . ?
O4 W1 O5 100.04(11) . . ?
O3 W1 O5 100.14(10) . . ?
O4 W1 O2 99.22(12) . . ?
O3 W1 O2 99.41(10) . . ?
O5 W1 O2 148.88(11) . . ?
O4 W1 O5 166.40(10) . 3 ?
O3 W1 O5 91.30(10) . 3 ?
O5 W1 O5 75.22(10) . 3 ?
O2 W1 O5 80.37(11) . 3 ?
O4 W1 O6 85.69(11) . . ?
O3 W1 O6 170.06(10) . . ?
O5 W1 O6 84.30(9) . . ?
O2 W1 O6 73.03(10) . . ?
O5 W1 O6 81.18(10) 3 . ?
O4 W1 W1 139.22(8) . 3 ?
O3 W1 W1 96.81(8) . 3 ?
O5 W1 W1 40.65(7) . 3 ?
O2 W1 W1 112.93(9) . 3 ?
O5 W1 W1 34.57(6) 3 3 ?
O6 W1 W1 80.70(7) . 3 ?
O5 Pr1 O5 84.99(11) 3 2 ?
O5 Pr1 O3 135.82(8) 3 2_655 ?
O5 Pr1 O3 81.42(8) 2 2_655 ?
O5 Pr1 O3 81.42(8) 3 3_655 ?
O5 Pr1 O3 135.82(8) 2 3_655 ?
O3 Pr1 O3 79.78(11) 2_655 3_655 ?
O5 Pr1 O4 94.28(8) 3 1_554 ?
O5 Pr1 O4 148.83(8) 2 1_554 ?
O3 Pr1 O4 118.12(8) 2_655 1_554 ?
O3 Pr1 O4 74.32(8) 3_655 1_554 ?
O5 Pr1 O4 148.83(8) 3 4_564 ?
O5 Pr1 O4 94.28(8) 2 4_564 ?
O3 Pr1 O4 74.32(8) 2_655 4_564 ?
O3 Pr1 O4 118.12(8) 3_655 4_564 ?
O4 Pr1 O4 70.64(11) 1_554 4_564 ?
O5 Pr1 O1 75.88(8) 3 . ?
O5 Pr1 O1 75.88(8) 2 . ?
O3 Pr1 O1 138.91(6) 2_655 . ?
O3 Pr1 O1 138.91(6) 3_655 . ?
O4 Pr1 O1 73.76(8) 1_554 . ?
O4 Pr1 O1 73.76(8) 4_564 . ?
O5 Pr1 O2 62.15(7) 3 . ?
O5 Pr1 O2 62.15(7) 2 . ?
O3 Pr1 O2 74.38(7) 2_655 . ?
O3 Pr1 O2 74.38(7) 3_655 . ?
O4 Pr1 O2 143.14(6) 1_554 . ?
O4 Pr1 O2 143.14(6) 4_564 . ?
O1 Pr1 O2 121.36(10) . . ?
W1 O2 W1 112.59(14) . 4_565 ?
W1 O2 Pr1 104.58(10) . . ?
W1 O2 Pr1 104.58(10) 4_565 . ?
W1 O6 W1 95.73(12) . 4_565 ?
W1 O5 W1 104.78(10) . 3 ?
W1 O5 Pr1 142.97(12) . 3 ?
W1 O5 Pr1 111.35(9) 3 3 ?
W1 O4 Pr1 149.99(12) . 1_556 ?
W1 O3 Pr1 157.58(13) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        28.91
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_RTPuWO
_database_code_depnum_ccdc_archive 'CCDC 1902034'
loop_
_audit_author_name
_audit_author_address
'Justin Cross' 'Los Alamos National Laboratory'
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Plutonium(III)tungstate hydrate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Pu(W2O7OH)(H2O)
_chemical_formula_sum            'O9 Pu W2'
_chemical_formula_weight         753.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   5.8680(5)
_cell_length_b                   8.6979(7)
_cell_length_c                   7.0601(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.3881(16)
_cell_angle_gamma                90
_cell_volume                     347.42(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1122
_cell_measurement_theta_min      2.993
_cell_measurement_theta_max      30.551

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    7.205
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    42.422
_shelx_estimated_absorpt_T_min   0.25
_shelx_estimated_absorpt_T_max   0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            1122
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1122
_reflns_number_gt                1027
_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.
;

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_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)+(0.0220P)²+2.6576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1122
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_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
Pu1 Pu 0.23871(6) 0.2500 0.28050(5) 0.00610(8) Uani 1 2 d S T P . .
W1 W 0.29653(4) 0.06268(3) -0.18262(4) 0.00646(7) Uani 1 1 d . . . . .
O1 O 0.1432(11) 0.2500 -0.1221(10) 0.0087(12) Uani 1 2 d S T P . .
O2 O 0.5640(8) -0.0661(5) -0.1324(7) 0.0093(9) Uani 1 1 d . . . . .
O3 O 0.0809(9) -0.0729(6) -0.1660(7) 0.0129(10) Uani 1 1 d . . . . .
O4 O 0.2434(9) 0.0870(5) -0.4393(7) 0.0128(9) Uani 1 1 d . . . . .
O5 O 0.6607(14) 0.2500 0.4944(11) 0.0216(16) Uani 1 2 d S T P . .
O6 O 0.5544(11) 0.2500 -0.1587(10) 0.0101(12) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pu1 0.00686(15) 0.00578(15) 0.00587(14) 0.000 0.00205(11) 0.000
W1 0.00757(12) 0.00508(12) 0.00625(12) 0.00002(8) 0.00099(8) -0.00018(8)
O1 0.010(3) 0.004(3) 0.012(3) 0.000 0.004(2) 0.000
O2 0.011(2) 0.011(2) 0.005(2) -0.0014(16) -0.0001(17) 0.0032(17)
O3 0.013(2) 0.013(2) 0.013(2) -0.0001(18) 0.0045(19) -0.0058(18)
O4 0.018(2) 0.013(2) 0.008(2) 0.0015(17) 0.0035(19) -0.0001(18)
O5 0.019(4) 0.029(4) 0.014(3) 0.000 -0.001(3) 0.000
O6 0.010(3) 0.008(3) 0.011(3) 0.000 0.001(2) 0.000

_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 O2 2.374(4) 2_655 ?
Pu1 O2 2.374(4) 3_655 ?
Pu1 O3 2.396(5) 3 ?
Pu1 O3 2.396(5) 2 ?
Pu1 O4 2.428(5) 4_566 ?
Pu1 O4 2.428(5) 1_556 ?
Pu1 O5 2.535(8) . ?
Pu1 O1 2.747(7) . ?
W1 O3 1.756(5) . ?
W1 O4 1.768(5) . ?
W1 O2 1.884(5) . ?
W1 O1 1.962(3) . ?
W1 O2 2.157(5) 3_655 ?
W1 O6 2.199(4) . ?
W1 W1 3.2051(5) 3_655 ?
O1 W1 1.962(3) 4_565 ?
O2 W1 2.157(5) 3_655 ?
O2 Pu1 2.374(4) 3_655 ?
O3 Pu1 2.396(5) 3 ?
O4 Pu1 2.428(5) 1_554 ?
O6 W1 2.199(4) 4_565 ?

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 Pu1 O2 84.7(2) 2_655 3_655 ?
O2 Pu1 O3 135.60(16) 2_655 3 ?
O2 Pu1 O3 81.24(16) 3_655 3 ?
O2 Pu1 O3 81.24(16) 2_655 2 ?
O2 Pu1 O3 135.60(16) 3_655 2 ?
O3 Pu1 O3 80.0(2) 3 2 ?
O2 Pu1 O4 93.67(16) 2_655 4_566 ?
O2 Pu1 O4 148.32(16) 3_655 4_566 ?
O3 Pu1 O4 119.26(17) 3 4_566 ?
O3 Pu1 O4 74.80(16) 2 4_566 ?
O2 Pu1 O4 148.32(16) 2_655 1_556 ?
O2 Pu1 O4 93.67(16) 3_655 1_556 ?
O3 Pu1 O4 74.80(16) 3 1_556 ?
O3 Pu1 O4 119.26(17) 2 1_556 ?
O4 Pu1 O4 71.5(2) 4_566 1_556 ?
O2 Pu1 O5 75.46(17) 2_655 . ?
O2 Pu1 O5 75.46(17) 3_655 . ?
O3 Pu1 O5 138.97(13) 3 . ?
O3 Pu1 O5 138.97(13) 2 . ?
O4 Pu1 O5 73.54(18) 4_566 . ?
O4 Pu1 O5 73.54(18) 1_556 . ?
O2 Pu1 O1 62.21(14) 2_655 . ?
O2 Pu1 O1 62.21(14) 3_655 . ?
O3 Pu1 O1 74.01(15) 3 . ?
O3 Pu1 O1 74.01(15) 2 . ?
O4 Pu1 O1 142.94(12) 4_566 . ?
O4 Pu1 O1 142.94(12) 1_556 . ?
O5 Pu1 O1 121.0(2) . . ?
O3 W1 O4 102.4(2) . . ?
O3 W1 O2 99.6(2) . . ?
O4 W1 O2 100.1(2) . . ?
O3 W1 O1 99.4(2) . . ?
O4 W1 O1 99.1(2) . . ?
O2 W1 O1 149.3(2) . . ?
O3 W1 O2 91.3(2) . 3_655 ?
O4 W1 O2 166.1(2) . 3_655 ?
O2 W1 O2 75.2(2) . 3_655 ?
O1 W1 O2 80.5(2) . 3_655 ?
O3 W1 O6 170.2(2) . . ?
O4 W1 O6 85.5(2) . . ?
O2 W1 O6 84.50(19) . . ?
O1 W1 O6 73.4(2) . . ?
O2 W1 O6 81.1(2) 3_655 . ?
O3 W1 W1 96.55(17) . 3_655 ?
O4 W1 W1 139.15(16) . 3_655 ?
O2 W1 W1 40.59(14) . 3_655 ?
O1 W1 W1 113.2(2) . 3_655 ?
O2 W1 W1 34.63(12) 3_655 3_655 ?
O6 W1 W1 80.78(15) . 3_655 ?
W1 O1 W1 112.2(3) 4_565 . ?
W1 O1 Pu1 104.2(2) 4_565 . ?
W1 O1 Pu1 104.2(2) . . ?
W1 O2 W1 104.8(2) . 3_655 ?
W1 O2 Pu1 142.9(2) . 3_655 ?
W1 O2 Pu1 111.57(19) 3_655 3_655 ?
W1 O3 Pu1 157.3(3) . 3 ?
W1 O4 Pu1 150.0(3) . 1_554 ?
W1 O6 W1 95.6(2) 4_565 . ?

_refine_diff_density_max         2.054
_refine_diff_density_min         -3.254
_refine_diff_density_rms         0.383

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL twin in P2(1)/m
CELL 0.71073   5.86800   8.69790   7.06010  90.0000 105.3881  90.0000
ZERR    2.00   0.00050   0.00070   0.00060   0.0000   0.0016   0.0000
LATT  1
SYMM -X, 0.5+Y, -Z
SFAC O W PU
UNIT 18 4 2
TEMP 23.000

L.S. 20
ACTA
BOND
FMAP 2
PLAN 20

WGHT    0.022000    2.657600
BASF   0.09070
FVAR       0.27614
PU1   3    0.238708    0.250000    0.280497    10.50000    0.00686    0.00578 =
         0.00587    0.00000    0.00205    0.00000
W1    2    0.296530    0.062683   -0.182620    11.00000    0.00757    0.00508 =
         0.00625    0.00002    0.00099   -0.00018
O1    1    0.143171    0.250000   -0.122081    10.50000    0.01040    0.00424 =
         0.01209    0.00000    0.00416    0.00000
O2    1    0.564036   -0.066078   -0.132416    11.00000    0.01088    0.01081 =
         0.00508   -0.00142   -0.00005    0.00317
O3    1    0.080933   -0.072865   -0.166045    11.00000    0.01296    0.01294 =
         0.01344   -0.00007    0.00451   -0.00575
O4    1    0.243364    0.087002   -0.439303    11.00000    0.01783    0.01287 =
         0.00762    0.00150    0.00348   -0.00011
O5    1    0.660693    0.250000    0.494350    10.50000    0.01885    0.02925 =
         0.01392    0.00000   -0.00050    0.00000
O6    1    0.554354    0.250000   -0.158725    10.50000    0.00987    0.00821 =
         0.01134    0.00000    0.00148    0.00000
HKLF 5

REM  twin in P2(1)/m
REM R1 =  0.0200 for    1027 Fo > 4sig(Fo)  and  0.0242 for all    1122 data
REM     62 parameters refined using      0 restraints

END

WGHT      0.0219      2.6460

REM Highest difference peak  2.054,  deepest hole -3.254,  1-sigma level  0.383
Q1    1   0.6864  0.2500 -0.2950  10.50000  0.05    2.05
Q2    1   0.2084  0.2500  0.2086  10.50000  0.05    1.96
Q3    1   0.4417  0.2500  0.4598  10.50000  0.05    1.78
Q4    1   0.3055  0.2500 -0.3978  10.50000  0.05    1.42
Q5    1   0.3402  0.2500  0.3057  10.50000  0.05    1.38
Q6    1  -0.0807  0.2500 -0.0498  10.50000  0.05    1.37
Q7    1   0.5218  0.2500  0.3518  10.50000  0.05    1.33
Q8    1   0.1527  0.2500 -0.3977  10.50000  0.05    1.32
Q9    1   0.7662  0.2500  0.5481  10.50000  0.05    1.31
Q10   1   0.6026  0.2500  0.2917  10.50000  0.05    1.28
Q11   1   0.3704  0.0934 -0.5411  11.00000  0.05    1.24
Q12   1   0.1859  0.2500  0.3202  10.50000  0.05    1.24
Q13   1   0.7230  0.2500 -0.1262  10.50000  0.05    1.18
Q14   1  -0.1345  0.2500 -0.2648  10.50000  0.05    1.17
Q15   1   0.4025  0.2500  0.1947  10.50000  0.05    1.14
Q16   1   0.7115  0.2500  0.6167  10.50000  0.05    1.10
Q17   1   0.6211  0.0853 -0.0020  11.00000  0.05    1.08
Q18   1   0.4173  0.2500 -0.2538  10.50000  0.05    1.07
Q19   1   0.6950  0.2500  0.4266  10.50000  0.05    1.07
Q20   1   0.2466  0.1778  0.2862  11.00000  0.05    1.07
;
_shelx_res_checksum              78098
####################################################################### 
# 
# 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_LaWO
_database_code_depnum_ccdc_archive 'CCDC 1902036'
loop_
_audit_author_name
_audit_author_address
'Justin Cross' 'Los Alamos National Laboratory'
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Lanthanum tungstate hydrate'
_chemical_melting_point          N/A
_chemical_formula_moiety         La(W2O7)(OH)(H2O)
_chemical_formula_sum            'H0 La O9 W2'
_chemical_formula_weight         650.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   5.991(3)
_cell_length_b                   8.736(4)
_cell_length_c                   7.165(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.044(4)
_cell_angle_gamma                90
_cell_volume                     360.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4350
_cell_measurement_theta_min      2.958
_cell_measurement_theta_max      28.355

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.996
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    37.678
_shelx_estimated_absorpt_T_min   0.5
_shelx_estimated_absorpt_T_max   0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            4350
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             939
_reflns_number_gt                883
_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       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_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)+33.5123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         939
_refine_ls_number_parameters     62
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.000
_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
W1 W 0.20291(8) 0.06278(6) 0.18037(7) 0.0044(2) Uani 1 1 d . . . . .
La1 La 0.26043(17) 0.2500 -0.28106(15) 0.0048(2) Uani 1 2 d S T P . .
O2 O 0.351(2) 0.2500 0.1197(19) 0.008(3) Uani 1 2 d S T P . .
O6 O -0.054(2) 0.2500 0.1562(19) 0.007(2) Uani 1 2 d S T P . .
O5 O -0.0604(15) -0.0652(11) 0.1298(13) 0.0077(18) Uani 1 1 d . . . . .
O4 O 0.2608(14) 0.0845(10) 0.4349(12) 0.0034(16) Uani 1 1 d . U . . .
O3 O 0.4159(14) -0.0702(10) 0.1624(12) 0.0051(17) Uani 1 1 d . . . . .
O1 O -0.163(3) 0.2500 -0.502(2) 0.017(3) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0052(3) 0.0039(3) 0.0040(3) -0.00002(17) 0.00103(17) -0.00003(17)
La1 0.0050(5) 0.0044(5) 0.0049(5) 0.000 0.0014(4) 0.000
O2 0.014(7) 0.007(6) 0.008(6) 0.000 0.010(5) 0.000
O6 0.008(6) 0.004(6) 0.010(6) 0.000 0.003(5) 0.000
O5 0.005(4) 0.007(4) 0.008(4) -0.001(4) -0.003(3) -0.001(3)
O4 0.0032(18) 0.0036(18) 0.0033(18) -0.0001(10) 0.0008(10) 0.0004(10)
O3 0.003(4) 0.008(4) 0.005(4) 0.002(3) 0.001(3) 0.000(3)
O1 0.014(7) 0.028(9) 0.007(6) 0.000 0.002(6) 0.000

_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
W1 O3 1.756(9) . ?
W1 O4 1.770(8) . ?
W1 O5 1.885(9) . ?
W1 O2 1.965(7) . ?
W1 O5 2.149(9) 3 ?
W1 O6 2.218(9) . ?
W1 W1 3.2127(13) 3 ?
La1 O5 2.437(9) 3 ?
La1 O5 2.437(9) 2 ?
La1 O3 2.457(9) 2_655 ?
La1 O3 2.457(9) 3_655 ?
La1 O4 2.497(9) 1_554 ?
La1 O4 2.497(9) 4_564 ?
La1 O1 2.592(15) . ?
La1 O2 2.771(13) . ?
O2 W1 1.965(7) 4_565 ?
O6 W1 2.218(9) 4_565 ?
O5 W1 2.149(9) 3 ?
O5 La1 2.437(9) 3 ?
O4 La1 2.497(8) 1_556 ?
O3 La1 2.457(9) 3_655 ?

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
O3 W1 O4 101.9(4) . . ?
O3 W1 O5 100.4(4) . . ?
O4 W1 O5 100.2(4) . . ?
O3 W1 O2 98.8(4) . . ?
O4 W1 O2 99.6(5) . . ?
O5 W1 O2 148.8(5) . . ?
O3 W1 O5 91.1(4) . 3 ?
O4 W1 O5 166.7(4) . 3 ?
O5 W1 O5 74.6(4) . 3 ?
O2 W1 O5 80.7(5) . 3 ?
O3 W1 O6 169.6(4) . . ?
O4 W1 O6 86.3(4) . . ?
O5 W1 O6 84.1(4) . . ?
O2 W1 O6 73.3(4) . . ?
O5 W1 O6 81.0(4) 3 . ?
O3 W1 W1 96.8(3) . 3 ?
O4 W1 W1 139.0(3) . 3 ?
O5 W1 W1 40.2(3) . 3 ?
O2 W1 W1 113.2(4) . 3 ?
O5 W1 W1 34.4(2) 3 3 ?
O6 W1 W1 80.5(3) . 3 ?
O5 La1 O5 83.0(4) 3 2 ?
O5 La1 O3 135.1(3) 3 2_655 ?
O5 La1 O3 82.0(3) 2 2_655 ?
O5 La1 O3 82.0(3) 3 3_655 ?
O5 La1 O3 135.1(3) 2 3_655 ?
O3 La1 O3 79.5(4) 2_655 3_655 ?
O5 La1 O4 95.2(3) 3 1_554 ?
O5 La1 O4 149.1(3) 2 1_554 ?
O3 La1 O4 118.3(3) 2_655 1_554 ?
O3 La1 O4 74.5(3) 3_655 1_554 ?
O5 La1 O4 149.1(3) 3 4_564 ?
O5 La1 O4 95.2(3) 2 4_564 ?
O3 La1 O4 74.5(3) 2_655 4_564 ?
O3 La1 O4 118.3(3) 3_655 4_564 ?
O4 La1 O4 70.8(4) 1_554 4_564 ?
O5 La1 O1 75.8(3) 3 . ?
O5 La1 O1 75.8(3) 2 . ?
O3 La1 O1 139.2(2) 2_655 . ?
O3 La1 O1 139.2(2) 3_655 . ?
O4 La1 O1 73.9(3) 1_554 . ?
O4 La1 O1 73.9(3) 4_564 . ?
O5 La1 O2 61.2(3) 3 . ?
O5 La1 O2 61.2(3) 2 . ?
O3 La1 O2 74.5(3) 2_655 . ?
O3 La1 O2 74.5(3) 3_655 . ?
O4 La1 O2 143.2(2) 1_554 . ?
O4 La1 O2 143.2(2) 4_564 . ?
O1 La1 O2 120.8(4) . . ?
W1 O2 W1 112.7(6) 4_565 . ?
W1 O2 La1 105.0(4) 4_565 . ?
W1 O2 La1 105.0(4) . . ?
W1 O6 W1 95.0(5) 4_565 . ?
W1 O5 W1 105.4(4) . 3 ?
W1 O5 La1 142.7(5) . 3 ?
W1 O5 La1 111.3(4) 3 3 ?
W1 O4 La1 149.1(5) . 1_556 ?
W1 O3 La1 156.5(5) . 3_655 ?

_refine_diff_density_max         4.459
_refine_diff_density_min         -3.872
_refine_diff_density_rms         0.546

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL save in P2(1)/m
CELL 0.71073   5.9905   8.7362   7.1653  90.000 106.044  90.000
ZERR    2.00   0.0026   0.0037   0.0031   0.000   0.004   0.000
LATT  1
SYMM -X, 0.5+Y, -Z
SFAC O LA W H
UNIT 18 2 4 0
TEMP 23.000

L.S. 20
ACTA
LIST 4
BOND
ISOR 0.001 0.002 O4
FMAP 2
PLAN 20

WGHT    0.000000   33.512299
EXTI    0.001254
FVAR       0.09435
W1    3    0.202912    0.062781    0.180374    11.00000    0.00518    0.00386 =
         0.00401   -0.00002    0.00103   -0.00003
LA1   2    0.260431    0.250000   -0.281057    10.50000    0.00500    0.00439 =
         0.00493    0.00000    0.00144    0.00000
O2    1    0.350649    0.250000    0.119701    10.50000    0.01389    0.00660 =
         0.00829    0.00000    0.01015    0.00000
O6    1   -0.053560    0.250000    0.156193    10.50000    0.00840    0.00361 =
         0.00959    0.00000    0.00306    0.00000
O5    1   -0.060365   -0.065151    0.129788    11.00000    0.00528    0.00713 =
         0.00763   -0.00116   -0.00334   -0.00073
O4    1    0.260836    0.084456    0.434879    11.00000    0.00321    0.00361 =
         0.00331   -0.00013    0.00082    0.00035
O3    1    0.415885   -0.070209    0.162385    11.00000    0.00312    0.00755 =
         0.00471    0.00157    0.00108    0.00017
O1    1   -0.162811    0.250000   -0.502329    10.50000    0.01445    0.02822 =
         0.00736    0.00000    0.00207    0.00000
HKLF 4

REM  save in P2(1)/m
REM R1 =  0.0330 for     883 Fo > 4sig(Fo)  and  0.0352 for all     939 data
REM     62 parameters refined using      6 restraints

END

WGHT      0.0000     33.5114

REM Highest difference peak  4.459,  deepest hole -3.872,  1-sigma level  0.546
Q1    1   0.5608  0.0611  0.1837  11.00000  0.05    4.46
Q2    1  -0.1107  0.0616  0.1844  11.00000  0.05    4.15
Q3    1   0.4129 -0.2500  0.3122  10.50000  0.05    3.19
Q4    1  -0.0860  0.2500 -0.2990  10.50000  0.05    3.11
Q5    1   0.4597  0.0680  0.4150  11.00000  0.05    2.72
Q6    1  -0.2060  0.2500  0.0230  10.50000  0.05    2.47
Q7    1   0.2964 -0.0595  0.3146  11.00000  0.05    2.45
Q8    1   0.0527  0.2500 -0.5310  10.50000  0.05    2.19
Q9    1   0.3893 -0.0680  0.5456  11.00000  0.05    2.17
Q10   1  -0.2493  0.2500 -0.6005  10.50000  0.05    2.08
Q11   1   0.3394  0.2500 -0.1874  10.50000  0.05    2.04
Q12   1   0.4854  0.2500 -0.0036  10.50000  0.05    1.98
Q13   1   0.0447 -0.0691  0.0773  11.00000  0.05    1.90
Q14   1   0.1145  0.2500  0.0128  10.50000  0.05    1.85
Q15   1  -0.0608  0.0661 -0.5323  11.00000  0.05    1.65
Q16   1   0.0739 -0.0680  0.1695  11.00000  0.05    1.64
Q17   1  -0.1087  0.1291  0.0427  11.00000  0.05    1.63
Q18   1   0.1153  0.0539  0.0969  11.00000  0.05    1.63
Q19   1  -0.2363  0.2500  0.2421  10.50000  0.05    1.56
Q20   1   0.1434  0.2500 -0.2749  10.50000  0.05    1.53
;
_shelx_res_checksum              740
####################################################################### 
# 
# 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_AmWO
_database_code_depnum_ccdc_archive 'CCDC 1902035'
loop_
_audit_author_name
_audit_author_address
'Justin Cross' 'Los Alamos National Laboratory'
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-1997
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Americium(III) tungstate hydroxide'
_chemical_melting_point          N/A
_chemical_formula_moiety         AmWO4OH
_chemical_formula_sum            'Am O5 W H'
_chemical_formula_weight         507.8549

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Am Am -7.8986 4.5125 '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                   5.3379(12)
_cell_length_b                   12.626(3)
_cell_length_c                   6.7606(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.475(6)
_cell_angle_gamma                90
_cell_volume                     423.99(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7904
_cell_measurement_theta_min      3.227
_cell_measurement_theta_max      31.591

_exptl_crystal_description       plate
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    7.940
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    44.966
_shelx_estimated_absorpt_T_min   0.5
_shelx_estimated_absorpt_T_max   0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            7904
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.227
_diffrn_reflns_theta_max         31.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1415
_reflns_number_gt                1236
_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       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_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)+(0.0107P)²+4.0801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1415
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_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
Am1 Am 0.15681(5) 0.44613(2) 0.29247(4) 0.00552(6) Uani 1 1 d . . . . .
W1 W -0.05329(6) 0.14130(2) 0.35274(4) 0.00659(7) Uani 1 1 d . . . . .
O1 O -0.0188(11) 0.2746(4) 0.2892(8) 0.0118(10) Uani 1 1 d . . . . .
O2 O -0.3365(10) 0.0705(4) 0.1633(7) 0.0071(9) Uani 1 1 d . . . . .
O3 O -0.1595(10) 0.1565(4) 0.5694(8) 0.0083(10) Uani 1 1 d . . . . .
O4 O 0.2543(10) 0.0651(4) 0.4651(8) 0.0094(10) Uani 1 1 d . . . . .
O5 O 0.0772(10) 0.1088(4) 0.0544(8) 0.0100(10) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Am1 0.00550(11) 0.00769(12) 0.00303(10) -0.00008(8) 0.00115(8) -0.00025(9)
W1 0.00644(13) 0.00749(13) 0.00527(12) 0.00037(10) 0.00147(10) -0.00027(10)
O1 0.013(3) 0.014(3) 0.008(2) -0.001(2) 0.004(2) -0.002(2)
O2 0.012(2) 0.007(2) 0.005(2) 0.0008(18) 0.0058(18) 0.0011(19)
O3 0.012(2) 0.006(2) 0.008(2) 0.0000(18) 0.0051(19) -0.0030(19)
O4 0.009(2) 0.011(3) 0.006(2) -0.0019(19) 0.0004(19) 0.002(2)
O5 0.012(3) 0.010(3) 0.007(2) 0.0011(19) 0.002(2) 0.002(2)

_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
Am1 O1 2.357(5) . ?
Am1 O5 2.396(5) 4_666 ?
Am1 O2 2.420(5) 2_455 ?
Am1 O3 2.449(5) 4_665 ?
Am1 O4 2.460(5) 4_565 ?
Am1 O4 2.473(5) 2 ?
Am1 O5 2.496(5) 2 ?
Am1 O2 2.503(5) 4_666 ?
Am1 W1 3.6105(6) 2 ?
Am1 W1 3.6971(8) 4_666 ?
Am1 O2 3.863(5) 2 ?
Am1 W1 3.8857(7) 2_455 ?
W1 O1 1.763(5) . ?
W1 O3 1.764(5) . ?
W1 O4 1.813(5) . ?
W1 O2 1.818(5) . ?
W1 O5 2.398(5) . ?
W1 Am1 3.6105(6) 2_545 ?
W1 Am1 3.6971(8) 4_565 ?
W1 Am1 3.8857(7) 2_445 ?
W1 Am1 3.9773(7) 4_566 ?
W1 Am1 4.0216(8) 4_666 ?
O2 Am1 2.420(5) 2_445 ?
O2 Am1 2.503(5) 4_565 ?
O2 Am1 3.863(5) 2_545 ?
O3 Am1 2.449(5) 4_566 ?
O3 Am1 3.915(5) 2_445 ?
O4 Am1 2.460(5) 4_666 ?
O4 Am1 2.473(5) 2_545 ?
O5 Am1 2.396(5) 4_565 ?
O5 Am1 2.496(5) 2_545 ?
O5 Am1 4.147(5) 4_665 ?

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 Am1 O5 90.15(18) . 4_666 ?
O1 Am1 O2 107.53(18) . 2_455 ?
O5 Am1 O2 127.55(17) 4_666 2_455 ?
O1 Am1 O3 75.85(17) . 4_665 ?
O5 Am1 O3 79.87(17) 4_666 4_665 ?
O2 Am1 O3 151.64(16) 2_455 4_665 ?
O1 Am1 O4 74.07(18) . 4_565 ?
O5 Am1 O4 157.11(18) 4_666 4_565 ?
O2 Am1 O4 74.01(17) 2_455 4_565 ?
O3 Am1 O4 80.23(17) 4_665 4_565 ?
O1 Am1 O4 136.84(17) . 2 ?
O5 Am1 O4 109.07(17) 4_666 2 ?
O2 Am1 O4 91.11(17) 2_455 2 ?
O3 Am1 O4 70.38(17) 4_665 2 ?
O4 Am1 O4 74.39(19) 4_565 2 ?
O1 Am1 O5 157.52(17) . 2 ?
O5 Am1 O5 72.3(2) 4_666 2 ?
O2 Am1 O5 74.63(17) 2_455 2 ?
O3 Am1 O5 113.30(17) 4_665 2 ?
O4 Am1 O5 126.66(17) 4_565 2 ?
O4 Am1 O5 64.27(16) 2 2 ?
O1 Am1 O2 78.00(17) . 4_666 ?
O5 Am1 O2 64.50(17) 4_666 4_666 ?
O2 Am1 O2 71.48(19) 2_455 4_666 ?
O3 Am1 O2 135.26(16) 4_665 4_666 ?
O4 Am1 O2 125.71(17) 4_565 4_666 ?
O4 Am1 O2 145.10(16) 2 4_666 ?
O5 Am1 O2 81.74(16) 2 4_666 ?
O1 Am1 W1 153.55(13) . 2 ?
O5 Am1 W1 85.12(13) 4_666 2 ?
O2 Am1 W1 95.83(12) 2_455 2 ?
O3 Am1 W1 77.69(12) 4_665 2 ?
O4 Am1 W1 101.56(12) 4_565 2 ?
O4 Am1 W1 27.32(12) 2 2 ?
O5 Am1 W1 41.42(12) 2 2 ?
O2 Am1 W1 122.33(11) 4_666 2 ?
O1 Am1 W1 75.59(12) . 4_666 ?
O5 Am1 W1 39.56(12) 4_666 4_666 ?
O2 Am1 W1 96.71(11) 2_455 4_666 ?
O3 Am1 W1 111.17(12) 4_665 4_666 ?
O4 Am1 W1 143.58(12) 4_565 4_666 ?
O4 Am1 W1 141.84(12) 2 4_666 ?
O5 Am1 W1 81.93(12) 2 4_666 ?
O2 Am1 W1 26.05(12) 4_666 4_666 ?
W1 Am1 W1 114.531(12) 2 4_666 ?
O1 Am1 O2 137.17(15) . 2 ?
O5 Am1 O2 57.43(14) 4_666 2 ?
O2 Am1 O2 114.37(16) 2_455 2 ?
O3 Am1 O2 71.72(14) 4_665 2 ?
O4 Am1 O2 125.38(14) 4_565 2 ?
O4 Am1 O2 52.47(14) 2 2 ?
O5 Am1 O2 42.09(14) 2 2 ?
O2 Am1 O2 106.74(12) 4_666 2 ?
W1 Am1 O2 27.90(7) 2 2 ?
W1 Am1 O2 90.75(7) 4_666 2 ?
O1 Am1 W1 106.88(13) . 2_455 ?
O5 Am1 W1 146.69(12) 4_666 2_455 ?
O2 Am1 W1 20.20(11) 2_455 2_455 ?
O3 Am1 W1 131.43(12) 4_665 2_455 ?
O4 Am1 W1 55.87(12) 4_565 2_455 ?
O4 Am1 W1 78.01(12) 2 2_455 ?
O5 Am1 W1 82.88(12) 2 2_455 ?
O2 Am1 W1 90.74(12) 4_666 2_455 ?
W1 Am1 W1 90.732(19) 2 2_455 ?
W1 Am1 W1 116.457(9) 4_666 2_455 ?
O2 Am1 W1 115.47(8) 2 2_455 ?
O1 W1 O3 101.1(2) . . ?
O1 W1 O4 116.7(2) . . ?
O3 W1 O4 103.1(2) . . ?
O1 W1 O2 115.6(2) . . ?
O3 W1 O2 101.6(2) . . ?
O4 W1 O2 115.2(2) . . ?
O1 W1 O5 82.5(2) . . ?
O3 W1 O5 176.1(2) . . ?
O4 W1 O5 76.4(2) . . ?
O2 W1 O5 75.29(19) . . ?
O1 W1 Am1 117.47(17) . 2_545 ?
O3 W1 Am1 134.30(16) . 2_545 ?
O4 W1 Am1 38.77(15) . 2_545 ?
O2 W1 Am1 83.80(16) . 2_545 ?
O5 W1 Am1 43.52(12) . 2_545 ?
O1 W1 Am1 94.43(16) . 4_565 ?
O3 W1 Am1 137.90(17) . 4_565 ?
O4 W1 Am1 104.23(15) . 4_565 ?
O2 W1 Am1 37.20(15) . 4_565 ?
O5 W1 Am1 39.53(12) . 4_565 ?
Am1 W1 Am1 65.469(12) 2_545 4_565 ?
O1 W1 Am1 134.00(17) . 2_445 ?
O3 W1 Am1 77.87(16) . 2_445 ?
O4 W1 Am1 108.00(17) . 2_445 ?
O2 W1 Am1 27.36(15) . 2_445 ?
O5 W1 Am1 98.53(13) . 2_445 ?
Am1 W1 Am1 90.733(19) 2_545 2_445 ?
Am1 W1 Am1 63.544(10) 4_565 2_445 ?
O1 W1 Am1 123.44(17) . 4_566 ?
O3 W1 Am1 22.81(16) . 4_566 ?
O4 W1 Am1 94.59(16) . 4_566 ?
O2 W1 Am1 86.53(15) . 4_566 ?
O5 W1 Am1 153.32(13) . 4_566 ?
Am1 W1 Am1 116.167(14) 2_545 4_566 ?
Am1 W1 Am1 123.467(17) 4_565 4_566 ?
Am1 W1 Am1 59.958(12) 2_445 4_566 ?
O1 W1 Am1 106.73(17) . 4_666 ?
O3 W1 Am1 85.32(17) . 4_666 ?
O4 W1 Am1 23.16(15) . 4_666 ?
O2 W1 Am1 134.54(16) . 4_666 ?
O5 W1 Am1 95.13(12) . 4_666 ?
Am1 W1 Am1 61.705(15) 2_545 4_666 ?
Am1 W1 Am1 127.093(12) 4_565 4_666 ?
Am1 W1 Am1 118.854(15) 2_445 4_666 ?
Am1 W1 Am1 83.720(18) 4_566 4_666 ?
O1 W1 Am1 10.26(17) . . ?
O3 W1 Am1 99.47(16) . . ?
O4 W1 Am1 107.67(17) . . ?
O2 W1 Am1 125.63(15) . . ?
O5 W1 Am1 84.38(13) . . ?
Am1 W1 Am1 114.058(15) 2_545 . ?
Am1 W1 Am1 101.950(12) 4_565 . ?
Am1 W1 Am1 143.862(10) 2_445 . ?
Am1 W1 Am1 122.279(9) 4_566 . ?
Am1 W1 Am1 96.537(13) 4_666 . ?
W1 O1 Am1 162.1(3) . . ?
W1 O2 Am1 132.4(2) . 2_445 ?
W1 O2 Am1 116.8(2) . 4_565 ?
Am1 O2 Am1 108.52(19) 2_445 4_565 ?
W1 O2 Am1 68.30(15) . 2_545 ?
Am1 O2 Am1 114.37(16) 2_445 2_545 ?
Am1 O2 Am1 73.26(12) 4_565 2_545 ?
W1 O3 Am1 141.0(3) . 4_566 ?
W1 O3 Am1 76.00(16) . 2_445 ?
Am1 O3 Am1 72.14(12) 4_566 2_445 ?
W1 O4 Am1 140.0(3) . 4_666 ?
W1 O4 Am1 113.9(2) . 2_545 ?
Am1 O4 Am1 105.61(19) 4_666 2_545 ?
Am1 O5 W1 100.9(2) 4_565 . ?
Am1 O5 Am1 107.7(2) 4_565 2_545 ?
W1 O5 Am1 95.06(17) . 2_545 ?
Am1 O5 Am1 106.21(16) 4_565 4_665 ?
W1 O5 Am1 151.59(19) . 4_665 ?
Am1 O5 Am1 68.87(12) 2_545 4_665 ?

_refine_diff_density_max         2.139
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.472
####################################################################### 
# 
# 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_NdWO
_database_code_depnum_ccdc_archive 'CCDC 1902039'
loop_
_audit_author_name
_audit_author_address
'Justin Cross' 'Los Alamos National Laboratory'
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Neodymium tungstate hydrate'
_chemical_melting_point          N/A
_chemical_formula_moiety         Nd(W2O7)(OH)(H2O)
_chemical_formula_sum            'Nd O9 W2'
_chemical_formula_weight         655.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   5.9121(5)
_cell_length_b                   8.7194(7)
_cell_length_c                   7.1024(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.7000(10)
_cell_angle_gamma                90
_cell_volume                     352.47(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    904
_cell_measurement_theta_min      2.979
_cell_measurement_theta_max      28.573

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    6.180
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    39.829
_shelx_estimated_absorpt_T_min   0.5
_shelx_estimated_absorpt_T_max   0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            904
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.979
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             904
_reflns_number_gt                819
_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.
;

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_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)+(0.0229P)²+1.1542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         904
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_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
W1 W 0.70393(5) 0.06265(3) 0.68227(4) 0.00610(10) Uani 1 1 d . . . . .
Nd2 Nd 0.75901(10) 0.2500 0.21973(9) 0.00815(13) Uani 1 2 d S T P . .
O2 O 0.8556(13) 0.2500 0.6211(11) 0.0093(15) Uani 1 2 d S T P . .
O5 O 0.4377(9) -0.0663(5) 0.6332(8) 0.0089(10) Uani 1 1 d . . . . .
O4 O 0.4467(13) 0.2500 0.6577(12) 0.0094(15) Uani 1 2 d S T P . .
O3 O 0.9199(10) -0.0718(6) 0.6653(8) 0.0127(12) Uani 1 1 d . . . . .
O6 O 0.7571(10) 0.0876(6) 0.9358(8) 0.0108(11) Uani 1 1 d . . . . .
O1 O 0.3385(15) 0.2500 0.0032(12) 0.0201(19) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.00670(16) 0.00517(15) 0.00591(16) 0.00005(11) 0.00081(10) 0.00014(10)
Nd2 0.0084(3) 0.0081(3) 0.0080(3) 0.000 0.0023(2) 0.000
O2 0.012(4) 0.004(3) 0.011(4) 0.000 0.001(3) 0.000
O5 0.009(3) 0.010(2) 0.006(3) -0.001(2) -0.002(2) -0.003(2)
O4 0.008(4) 0.007(3) 0.014(4) 0.000 0.002(3) 0.000
O3 0.011(3) 0.012(3) 0.014(3) 0.000(2) 0.002(2) 0.001(2)
O6 0.015(3) 0.008(3) 0.009(3) -0.001(2) 0.002(2) 0.003(2)
O1 0.017(4) 0.030(5) 0.010(4) 0.000 -0.002(3) 0.000

_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
W1 O6 1.756(5) . ?
W1 O3 1.762(5) . ?
W1 O5 1.888(5) . ?
W1 O2 1.968(4) . ?
W1 O5 2.169(6) 3_656 ?
W1 O4 2.207(5) . ?
W1 W1 3.2144(6) 3_656 ?
Nd2 O5 2.381(5) 3_656 ?
Nd2 O5 2.381(5) 2_656 ?
Nd2 O3 2.418(6) 2_756 ?
Nd2 O3 2.418(6) 3_756 ?
Nd2 O6 2.462(5) 1_554 ?
Nd2 O6 2.462(5) 4_564 ?
Nd2 O1 2.545(8) . ?
Nd2 O2 2.752(8) . ?
O2 W1 1.968(4) 4_565 ?
O5 W1 2.169(6) 3_656 ?
O5 Nd2 2.381(5) 3_656 ?
O4 W1 2.207(5) 4_565 ?
O3 Nd2 2.418(6) 3_756 ?
O6 Nd2 2.462(5) 1_556 ?

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
O6 W1 O3 102.8(3) . . ?
O6 W1 O5 99.9(3) . . ?
O3 W1 O5 100.1(2) . . ?
O6 W1 O2 99.1(3) . . ?
O3 W1 O2 98.9(3) . . ?
O5 W1 O2 149.3(3) . . ?
O6 W1 O5 165.8(2) . 3_656 ?
O3 W1 O5 91.3(2) . 3_656 ?
O5 W1 O5 75.4(2) . 3_656 ?
O2 W1 O5 80.3(3) . 3_656 ?
O6 W1 O4 85.3(3) . . ?
O3 W1 O4 169.8(3) . . ?
O5 W1 O4 84.5(2) . . ?
O2 W1 O4 73.3(2) . . ?
O5 W1 O4 80.9(3) 3_656 . ?
O6 W1 W1 139.05(18) . 3_656 ?
O3 W1 W1 96.79(18) . 3_656 ?
O5 W1 W1 40.78(17) . 3_656 ?
O2 W1 W1 113.1(2) . 3_656 ?
O5 W1 W1 34.64(13) 3_656 3_656 ?
O4 W1 W1 80.62(19) . 3_656 ?
O5 Nd2 O5 84.6(2) 3_656 2_656 ?
O5 Nd2 O3 135.75(19) 3_656 2_756 ?
O5 Nd2 O3 81.46(19) 2_656 2_756 ?
O5 Nd2 O3 81.46(19) 3_656 3_756 ?
O5 Nd2 O3 135.75(19) 2_656 3_756 ?
O3 Nd2 O3 80.0(3) 2_756 3_756 ?
O5 Nd2 O6 94.46(18) 3_656 1_554 ?
O5 Nd2 O6 148.44(19) 2_656 1_554 ?
O3 Nd2 O6 118.40(19) 2_756 1_554 ?
O3 Nd2 O6 74.71(18) 3_756 1_554 ?
O5 Nd2 O6 148.44(19) 3_656 4_564 ?
O5 Nd2 O6 94.46(18) 2_656 4_564 ?
O3 Nd2 O6 74.71(18) 2_756 4_564 ?
O3 Nd2 O6 118.40(19) 3_756 4_564 ?
O6 Nd2 O6 70.2(3) 1_554 4_564 ?
O5 Nd2 O1 75.63(19) 3_656 . ?
O5 Nd2 O1 75.63(19) 2_656 . ?
O3 Nd2 O1 138.89(14) 2_756 . ?
O3 Nd2 O1 138.89(14) 3_756 . ?
O6 Nd2 O1 73.6(2) 1_554 . ?
O6 Nd2 O1 73.6(2) 4_564 . ?
O5 Nd2 O2 62.25(17) 3_656 . ?
O5 Nd2 O2 62.25(16) 2_656 . ?
O3 Nd2 O2 74.10(17) 2_756 . ?
O3 Nd2 O2 74.10(17) 3_756 . ?
O6 Nd2 O2 143.35(13) 1_554 . ?
O6 Nd2 O2 143.35(13) 4_564 . ?
O1 Nd2 O2 121.4(2) . . ?
W1 O2 W1 112.2(3) . 4_565 ?
W1 O2 Nd2 104.4(2) . . ?
W1 O2 Nd2 104.4(2) 4_565 . ?
W1 O5 W1 104.6(2) . 3_656 ?
W1 O5 Nd2 143.3(3) . 3_656 ?
W1 O5 Nd2 111.4(2) 3_656 3_656 ?
W1 O4 W1 95.5(3) . 4_565 ?
W1 O3 Nd2 157.2(3) . 3_756 ?
W1 O6 Nd2 150.6(3) . 1_556 ?

_refine_diff_density_max         1.595
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.371

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL twin in P2(1)/m
CELL 0.71073   5.9121   8.7194   7.1024  90.000 105.700  90.000
ZERR    2.00   0.0005   0.0007   0.0006   0.000   0.001   0.000
LATT  1
SYMM -X, 0.5+Y, -Z
SFAC O ND W
UNIT 18 2 4
TEMP 23.000

L.S. 20
BOND
ACTA
LIST 4
FMAP 2
PLAN 20

WGHT    0.022900    1.154200
BASF   0.48614
FVAR       0.35698
W1    3    0.703933    0.062645    0.682269    11.00000    0.00670    0.00517 =
         0.00591    0.00005    0.00081    0.00014
ND2   2    0.759011    0.250000    0.219730    10.50000    0.00842    0.00814 =
         0.00797    0.00000    0.00235    0.00000
O2    1    0.855597    0.250000    0.621131    10.50000    0.01167    0.00427 =
         0.01063    0.00000    0.00065    0.00000
O5    1    0.437737   -0.066263    0.633155    11.00000    0.00872    0.01023 =
         0.00564   -0.00102   -0.00154   -0.00324
O4    1    0.446659    0.250000    0.657674    10.50000    0.00755    0.00657 =
         0.01371    0.00000    0.00236    0.00000
O3    1    0.919931   -0.071824    0.665259    11.00000    0.01141    0.01178 =
         0.01402   -0.00047    0.00204    0.00103
O6    1    0.757076    0.087574    0.935821    11.00000    0.01478    0.00831 =
         0.00867   -0.00085    0.00223    0.00274
O1    1    0.338481    0.250000    0.003240    10.50000    0.01697    0.03012 =
         0.00997    0.00000   -0.00184    0.00000
HKLF 5

REM  twin in P2(1)/m
REM R1 =  0.0210 for     819 Fo > 4sig(Fo)  and  0.0251 for all     904 data
REM     62 parameters refined using      0 restraints

END

WGHT      0.0228      1.1963

REM Highest difference peak  1.595,  deepest hole -1.929,  1-sigma level  0.371
Q1    1   0.5314  0.1802  0.7416  11.00000  0.05    1.59
Q2    1   0.2792  0.2500  0.5420  10.50000  0.05    1.36
Q3    1   0.6238  0.2500  0.8342  10.50000  0.05    1.26
Q4    1   0.4795 -0.2500  0.6368  10.50000  0.05    1.10
Q5    1   0.1290  0.2500  0.0808  10.50000  0.05    1.10
Q6    1   0.7706  0.1330  0.1248  11.00000  0.05    1.08
Q7    1   1.0388  0.0055  0.5784  11.00000  0.05    1.07
Q8    1   0.9384  0.2500  0.8919  10.50000  0.05    1.06
Q9    1   0.0836  0.2500 -0.0277  10.50000  0.05    1.05
Q10   1   0.5037  0.0382  0.8711  11.00000  0.05    1.04
Q11   1   0.9507  0.1874  0.1212  11.00000  0.05    1.03
Q12   1   0.4723  0.2034  0.0436  11.00000  0.05    1.02
Q13   1   0.3694  0.2500  0.2834  10.50000  0.05    1.00
Q14   1   0.5198  0.1608  0.9225  11.00000  0.05    0.99
Q15   1   0.3205  0.2216 -0.0848  11.00000  0.05    0.97
Q16   1   0.5184  0.2500  0.6158  10.50000  0.05    0.97
Q17   1   0.8159  0.1319  1.0441  11.00000  0.05    0.97
Q18   1   0.9538  0.1997  0.4597  11.00000  0.05    0.96
Q19   1   0.5000  0.0000  1.0000  10.50000  0.05    0.95
Q20   1   0.1994  0.1173 -0.1004  11.00000  0.05    0.92
;
_shelx_res_checksum              7801
