#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209682.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209682
loop_
_publ_author_name
'Harrison, William T. A.'
_publ_section_title
;
 [Y(HSeO₃)(SeO₃)(H₂O)]·H₂O
;
_journal_coeditor_code           WM2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i152
_journal_page_last               i154
_journal_paper_doi               10.1107/S1600536806023051
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Y (H Se O3) (Se O3) (H2 O)], H2 O'
_chemical_formula_structural     '[Y (Se O3) (H Se O3) (H2 O)], H2 O'
_chemical_formula_sum            'H5 O8 Se2 Y'
_chemical_formula_weight         379.87
_chemical_name_systematic
;
aqua(hydrogen trioxoselenato)(trioxoselenato)yttrium(III) monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5485(3)
_cell_length_b                   6.8987(2)
_cell_length_c                   16.2022(7)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     731.95(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997), and SORTAV (Blessing,
1995)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6897
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.915
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.720
_refine_ls_abs_structure_details 'Flack (1983), 664 Friedel pairs'
_refine_ls_abs_structure_Flack   0.646(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0287
_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)+0.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                1523
_reflns_number_total             1667
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2020.cif
_cod_data_source_block           I
_cod_database_code               2209682
_cod_database_fobs_code          2209682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Y Y 0.37562(8) 0.61129(7) 0.28358(3) 0.00582(13) Uani d . 1
Se Se1 0.84646(8) 0.61632(7) 0.22729(3) 0.00611(12) Uani d . 1
Se Se2 0.63756(8) 0.31562(7) 0.42030(3) 0.00760(13) Uani d . 1
O O1 0.6887(5) 0.7917(5) 0.2645(2) 0.0068(8) Uani d U 1
O O2 0.6860(5) 0.4352(5) 0.2586(2) 0.0086(8) Uani d . 1
O O3 1.0328(5) 0.6073(6) 0.2985(2) 0.0088(8) Uani d U 1
O O4 0.4060(5) 0.4055(5) 0.3998(2) 0.0090(8) Uani d . 1
O O5 0.6446(6) 0.1143(5) 0.3611(2) 0.0095(7) Uani d . 1
O O6 0.5716(5) 0.2051(6) 0.5135(2) 0.0120(9) Uani d . 1
H H1 0.6766 0.1951 0.5407 0.014 Uiso d R 1
O O7 0.3831(6) 0.8068(5) 0.4020(2) 0.0130(9) Uani d . 1
H H2 0.4918 0.8906 0.3964 0.016 Uiso d R 1
H H3 0.3722 0.7899 0.4544 0.016 Uiso d R 1
O O8 0.3927(7) 0.6896(6) 0.5574(2) 0.0251(11) Uani d . 1
H H4 0.4394 0.7574 0.6041 0.030 Uiso d R 1
H H5 0.3147 0.5941 0.5826 0.030 Uiso d R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Y O7 1_455 . 86.57(13) ?
O3 Y O5 1_455 3_655 92.92(13) ?
O7 Y O5 . 3_655 144.37(11) ?
O3 Y O4 1_455 . 89.49(12) ?
O7 Y O4 . . 72.08(12) ?
O5 Y O4 3_655 . 143.55(11) ?
O3 Y O2 1_455 3_655 82.73(13) ?
O7 Y O2 . 3_655 72.40(12) ?
O5 Y O2 3_655 3_655 72.20(11) ?
O4 Y O2 . 3_655 144.00(12) ?
O3 Y O1 1_455 3_645 81.21(13) ?
O7 Y O1 . 3_645 143.63(12) ?
O5 Y O1 3_655 3_645 70.78(12) ?
O4 Y O1 . 3_645 73.68(12) ?
O2 Y O1 3_655 3_645 138.57(12) ?
O3 Y O2 1_455 . 148.54(13) ?
O7 Y O2 . . 114.26(13) ?
O5 Y O2 3_655 . 83.34(12) ?
O4 Y O2 . . 76.08(11) ?
O2 Y O2 3_655 . 124.88(9) ?
O1 Y O2 3_645 . 68.02(11) ?
O3 Y O1 1_455 . 149.65(13) ?
O7 Y O1 . . 77.95(12) ?
O5 Y O1 3_655 . 85.16(12) ?
O4 Y O1 . . 109.83(12) ?
O2 Y O1 3_655 . 67.81(12) ?
O1 Y O1 3_645 . 125.88(8) ?
O2 Y O1 . . 61.40(11) ?
Y Y Y 3_655 3_645 120.81(3) ?
O3 Se1 O1 . . 102.95(17) ?
O3 Se1 O2 . . 102.44(17) ?
O1 Se1 O2 . . 92.37(16) ?
O4 Se2 O5 . . 102.52(17) ?
O4 Se2 O6 . . 96.28(17) ?
O5 Se2 O6 . . 97.98(18) ?
Se1 O1 Y . 3_655 130.66(18) y
Se1 O1 Y . . 101.19(15) y
Y O1 Y 3_655 . 111.66(13) y
Se1 O2 Y . 3_645 135.03(18) y
Se1 O2 Y . . 101.58(15) y
Y O2 Y 3_645 . 112.41(13) y
Se1 O3 Y . 1_655 130.39(19) y
Se2 O4 Y . . 117.18(17) y
Se2 O5 Y . 3_645 124.96(17) y
Se2 O6 H1 . . 107.1 ?
Y O7 H2 . . 107.2 ?
Y O7 H3 . . 136.7 ?
H2 O7 H3 . . 104.3 ?
H4 O8 H5 . . 100.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y O3 1_455 2.258(3) y
Y O7 . 2.346(3) y
Y O5 3_655 2.347(3) y
Y O4 . 2.367(3) y
Y O2 3_655 2.372(3) y
Y O1 3_645 2.376(4) y
Y O2 . 2.402(4) y
Y O1 . 2.419(3) y
Y Y 3_655 3.9668(5) ?
Y Y 3_645 3.9668(5) ?
Se1 O3 . 1.680(3) y
Se1 O1 . 1.701(3) y
Se1 O2 . 1.710(3) y
Se2 O4 . 1.672(3) y
Se2 O5 . 1.689(3) y
Se2 O6 . 1.745(4) y
O1 Y 3_655 2.376(4) ?
O2 Y 3_645 2.372(3) ?
O3 Y 1_655 2.258(3) ?
O5 Y 3_645 2.347(3) ?
O6 H1 . 0.8198 ?
O7 H2 . 0.9222 ?
O7 H3 . 0.8604 ?
O8 H4 . 0.9403 ?
O8 H5 . 0.9289 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H1 O4 2_556 0.82 1.92 2.712(5) 164
O7 H2 O5 1_565 0.92 1.93 2.806(5) 159
O7 H3 O8 . 0.86 1.82 2.644(5) 163
O8 H4 O3 2_466 0.94 1.93 2.874(5) 179
O8 H5 O5 2_456 0.93 2.03 2.964(5) 179
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O3 Se1 O1 Y . 3_655 109.1(2)
O2 Se1 O1 Y . 3_655 -147.5(2)
Y Se1 O1 Y . 3_655 -131.7(3)
O3 Se1 O1 Y . . -119.12(16)
O2 Se1 O1 Y . . -15.78(16)
O3 Y O1 Se1 1_455 . -159.82(18)
O7 Y O1 Se1 . . 139.23(18)
O5 Y O1 Se1 3_655 . -72.32(16)
O4 Y O1 Se1 . . 73.53(17)
O2 Y O1 Se1 3_655 . -145.06(19)
O1 Y O1 Se1 3_645 . -10.28(14)
O2 Y O1 Se1 . . 12.73(13)
Y Y O1 Se1 3_655 . -142.5(2)
Y Y O1 Se1 3_645 . 3.21(15)
O3 Y O1 Y 1_455 3_655 -17.3(3)
O7 Y O1 Y . 3_655 -78.28(15)
O5 Y O1 Y 3_655 3_655 70.17(14)
O4 Y O1 Y . 3_655 -143.99(14)
O2 Y O1 Y 3_655 3_655 -2.57(12)
O1 Y O1 Y 3_645 3_655 132.20(18)
O2 Y O1 Y . 3_655 155.21(19)
O3 Se1 O2 Y . 3_645 -101.2(3)
O1 Se1 O2 Y . 3_645 155.0(2)
Y Se1 O2 Y . 3_645 139.1(3)
O3 Se1 O2 Y . . 119.73(15)
O1 Se1 O2 Y . . 15.91(16)
O3 Y O2 Se1 1_455 . 160.10(18)
O7 Y O2 Se1 . . -72.24(17)
O5 Y O2 Se1 3_655 . 75.42(15)
O4 Y O2 Se1 . . -134.90(16)
O2 Y O2 Se1 3_655 . 12.59(12)
O1 Y O2 Se1 3_645 . 147.35(18)
O1 Y O2 Se1 . . -12.68(13)
Y Y O2 Se1 3_655 . 0.83(13)
Y Y O2 Se1 3_645 . 150.0(2)
O3 Y O2 Y 1_455 3_645 10.2(3)
O7 Y O2 Y . 3_645 137.81(14)
O5 Y O2 Y 3_655 3_645 -74.53(14)
O4 Y O2 Y . 3_645 75.15(14)
O2 Y O2 Y 3_655 3_645 -137.36(18)
O1 Y O2 Y 3_645 3_645 -2.60(13)
O1 Y O2 Y . 3_645 -162.63(19)
Se1 Y O2 Y . 3_645 -150.0(2)
Y Y O2 Y 3_655 3_645 -149.12(12)
O1 Se1 O3 Y . 1_655 -131.1(3)
O2 Se1 O3 Y . 1_655 133.5(3)
Y Se1 O3 Y . 1_655 -179.21(17)
O5 Se2 O4 Y . . -86.34(19)
O6 Se2 O4 Y . . 174.02(19)
O3 Y O4 Se2 1_455 . 171.68(19)
O7 Y O4 Se2 . . -101.8(2)
O5 Y O4 Se2 3_655 . 77.5(3)
O2 Y O4 Se2 3_655 . -111.5(2)
O1 Y O4 Se2 3_645 . 90.69(19)
O2 Y O4 Se2 . . 19.92(18)
O1 Y O4 Se2 . . -32.2(2)
O4 Se2 O5 Y . 3_645 62.4(2)
O6 Se2 O5 Y . 3_645 160.7(2)
