#------------------------------------------------------------------------------
#$Date: 2019-05-22 03:37:11 +0300 (Wed, 22 May 2019) $
#$Revision: 215366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551087.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_1551087
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         Pr(W2O7)(OH)(H2O)
_chemical_formula_sum            'O9 Pr W2'
_chemical_formula_weight         652.61
_chemical_melting_point          ?
_chemical_name_common            'Praseodymium 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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.90400(10)
_cell_length_b                   8.71290(10)
_cell_length_c                   7.09350(10)
_cell_measurement_reflns_used    7899
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.98
_cell_volume                     351.291(9)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7899
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    39.507
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00309(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0104
_refine_ls_R_factor_gt           0.0103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0094P)²+0.7577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0259
_reflns_number_gt                938
_reflns_number_total             943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc01174a2.cif
_cod_data_source_block           PrWO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' 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               1551087
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
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
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
