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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
;
_chemical_name_common     ?
_chemical_formula_sum     'H2 Li2 O5 Se'
_chemical_formula_structural     'Li2 (Se O4), H2 O'
_chemical_formula_iupac     'Li2 (Se O4), H2 O'
_chemical_formula_weight     174.86
_chemical_melting_point     'decomposes before melting'
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     5.5798(3)
_cell_length_b     5.0284(3)
_cell_length_c     8.4521(5)
_cell_angle_alpha     90.00
_cell_angle_beta     107.634(2)
_cell_angle_gamma     90.00
_cell_volume     226.00(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     896
_cell_measurement_theta_min     2.52
_cell_measurement_theta_max     32.46
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     2.570
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     164
_exptl_absorpt_coefficient_mu     8.211
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1999)'
_exptl_absorpt_correction_T_min     0.2071
_exptl_absorpt_correction_T_max     0.7348
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART1000 CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2324
_diffrn_reflns_av_R_equivalents     0.0265
_diffrn_reflns_av_sigmaI/netI     0.0302
_diffrn_reflns_theta_min     2.53
_diffrn_reflns_theta_max     32.48
_diffrn_reflns_theta_full     32.48
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -4
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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.
;
_reflns_number_total     1153
_reflns_number_gt     1096
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0303
_refine_ls_R_factor_gt     0.0289
_refine_ls_wR_factor_gt     0.0722
_refine_ls_wR_factor_ref     0.0728
_refine_ls_goodness_of_fit_ref     0.981
_refine_ls_restrained_S_all     0.981
_refine_ls_number_reflns     1153
_refine_ls_number_parameters     75
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0566P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     isomor
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.237
_refine_diff_density_min     -1.176
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983); 256 Friedel pairs [CHECK]'
_refine_ls_abs_structure_Flack     0.06(2)
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'
    'Li' 'Li' -0.0003 0.0001
                         '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'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97'
_computing_molecular_graphics
                     'ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 1999)'
_computing_publication_material     'SHELXL97'
loop_
    _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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Li1 0.3149(11) 0.601(2) 0.4982(7) 0.0194(10) Uani d . 1 . . Li
    Li2 0.5618(12) 0.587(3) 0.8973(8) 0.0216(14) Uani d . 1 . . Li
    Se1 0.28578(5) 0.10066(13) 0.70808(3) 0.01246(10) Uani d . 1 . . Se
    O1 0.3272(6) -0.2227(7) 0.7109(3) 0.0200(6) Uani d . 1 . . O
    O2 0.3942(6) 0.2293(6) 0.5666(4) 0.0198(6) Uani d . 1 . . O
    O3 0.4447(6) 0.2206(6) 0.8887(3) 0.0188(6) Uani d . 1 . . O
    O4 -0.0081(5) 0.1759(7) 0.6716(4) 0.0225(7) Uani d . 1 . . O
    O5 0.9058(7) 0.5620(11) 0.8993(5) 0.0427(12) Uani d . 1 . . O
    H1 0.9594 0.4798 0.8106 0.09(3) Uiso d R 1 . . H
    H2 0.9966 0.7186 0.9389 0.18(8) Uiso d R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Li1 0.022(2) 0.015(3) 0.021(2) 0.004(5) 0.0064(19) 0.001(6)
    Li2 0.023(2) 0.018(4) 0.023(2) 0.000(4) 0.006(2) 0.001(4)
    Se1 0.01582(14) 0.01037(15) 0.01104(14) 0.0002(2) 0.00386(9) -0.0001(2)
    O1 0.0323(14) 0.0108(15) 0.0156(14) -0.0006(12) 0.0051(11) -0.0010(9)
    O2 0.0277(14) 0.0177(14) 0.0184(13) 0.0049(12) 0.0138(11) 0.0033(11)
    O3 0.0235(13) 0.0163(14) 0.0129(12) -0.0033(11) 0.0002(10) -0.0004(10)
    O4 0.0157(10) 0.0279(18) 0.0233(13) 0.0025(11) 0.0049(9) -0.0050(11)
    O5 0.0325(15) 0.047(3) 0.057(2) -0.0053(19) 0.0252(16) -0.016(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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Li1 O4 2_556 1.909(6) yes
    Li1 O2 . 1.968(12) yes
    Li1 O2 2_656 1.972(8) yes
    Li1 O1 1_565 1.986(8) yes
    Li2 O5 . 1.919(8) yes
    Li2 O3 2_657 1.940(9) yes
    Li2 O3 . 1.951(13) yes
    Li2 O1 1_565 1.965(9) yes
    Se1 O4 . 1.619(3) yes
    Se1 O2 . 1.629(3) yes
    Se1 O3 . 1.631(3) yes
    Se1 O1 . 1.641(3) yes
    O5 H1 . 0.9794 ?
    O5 H2 . 0.9413 ?
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
    O4 Li1 O2 2_556 . 118.6(5) ?
    O4 Li1 O2 2_556 2_656 110.7(4) ?
    O2 Li1 O2 . 2_656 105.1(4) ?
    O4 Li1 O1 2_556 1_565 111.7(4) ?
    O2 Li1 O1 . 1_565 102.4(4) ?
    O2 Li1 O1 2_656 1_565 107.5(5) ?
    O5 Li2 O3 . 2_657 108.4(4) ?
    O5 Li2 O3 . . 105.1(6) ?
    O3 Li2 O3 2_657 . 105.1(4) ?
    O5 Li2 O1 . 1_565 117.5(5) ?
    O3 Li2 O1 2_657 1_565 112.6(6) ?
    O3 Li2 O1 . 1_565 107.2(4) ?
    O4 Se1 O2 . . 110.34(16) ?
    O4 Se1 O3 . . 108.89(16) ?
    O2 Se1 O3 . . 108.83(17) ?
    O4 Se1 O1 . . 111.37(18) ?
    O2 Se1 O1 . . 108.78(16) ?
    O3 Se1 O1 . . 108.59(15) ?
    Se1 O1 Li2 . 1_545 123.3(4) yes
    Se1 O1 Li1 . 1_545 117.5(4) yes
    Li2 O1 Li1 1_545 1_545 109.9(4) yes
    Se1 O2 Li1 . . 119.5(2) yes
    Se1 O2 Li1 . 2_646 126.5(3) yes
    Li1 O2 Li1 . 2_646 111.1(4) yes
    Se1 O3 Li2 . 2_647 125.9(4) yes
    Se1 O3 Li2 . . 117.8(2) yes
    Li2 O3 Li2 2_647 . 113.1(4) yes
    Se1 O4 Li1 . 2_546 136.3(3) yes
    Li2 O5 H1 . . 123.9 ?
    Li2 O5 H2 . . 112.1 ?
    H1 O5 H2 . . 111.7 ?
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
    _geom_hbond_publ_flag
    O5 H1 O4 1_655 0.98 1.97 2.875(6) 153 yes
    O5 H2 O5 2_757 0.94 2.17 3.039(5) 154 yes
data_global
_journal_date_recd_electronic     2003-01-16
_journal_date_accepted     2003-01-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2003
_journal_volume     59
_journal_issue      3
_journal_page_first     i25
_journal_page_last     i27
_journal_paper_category     EI
_publ_contact_author_name     'William T. A. Harrison'
_publ_contact_author_address
;
Department of Chemistry
University of Aberdeen
Aberdeen AB24 3UE
Scotland
;
_publ_contact_author_email     w.harrison@abdn.ac.uk
_publ_contact_author_fax     ' 44 1224 272921 '
_publ_contact_author_phone     ' 44 1224 272897 '
_publ_section_title
;
Dilithium selenate hydrate, Li₂SeO₄.H₂O
;
loop_
    _publ_author_name
    _publ_author_address
    'Johnston, Magnus G.'
;
Department of Chemistry
University of Aberdeen
Aberdeen AB24 3UE
Scotland
;
    'Harrison, William T. A.'
;
Department of Chemistry
University of Aberdeen
Aberdeen AB24 3UE
Scotland
;
