#------------------------------------------------------------------------------
#$Date: 2019-05-22 03:37:11 +0300 (Wed, 22 May 2019) $
#$Revision: 215366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551088
loop_
_publ_author_name
'Cross, Justin'
'Lee, Tsung-Han'
'Kang, Chang-Jong'
'Yao, Yongxin'
'Cary, Samantha K.'
'Stritzinger, Jared'
'Polinski, Matthew'
'McKinley, Carla Dorothy'
'Albrecht-Schmitt, Thomas'
'Lanata, Nicola'
_publ_section_title
;
 Origins of the Odd Optical Observables in Plutonium and Americium
 Tungstates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01174A
_journal_year                    2019
_chemical_formula_moiety         Pu(W2O7OH)(H2O)
_chemical_formula_sum            'O9 Pu W2'
_chemical_formula_weight         753.70
_chemical_melting_point          ?
_chemical_name_common            'Plutonium(III)tungstate hydrate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3881(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8680(5)
_cell_length_b                   8.6979(7)
_cell_length_c                   7.0601(6)
_cell_measurement_reflns_used    1122
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.551
_cell_measurement_theta_min      2.993
_cell_volume                     347.42(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    42.422
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.054
_refine_diff_density_min         -3.254
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+2.6576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1027
_reflns_number_total             1122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc01174a2.cif
_cod_data_source_block           RTPuWO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1551088
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.25
_shelx_estimated_absorpt_t_max   0.45
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
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_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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
