#------------------------------------------------------------------------------
#$Date: 2014-01-30 13:06:42 +0200 (Thu, 30 Jan 2014) $
#$Revision: 99287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/93/2019353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_2019353
loop_
_publ_author_name
'Schmidt, O.'
'Gorfman, S.'
'Bohat\'y, L.'
'Neumann, E.'
'Engelen, B.'
'Pietsch, U.'
_publ_section_title
;
 Investigations of the bond-selective response in a piezoelectric
 Li2SO4·H2O crystal to an applied external electric field
;
_journal_coeditor_code           SH5086
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section A Foundations of Crystallography'
_journal_page_first              267
_journal_page_last               275
_journal_paper_doi               10.1107/S0108767309015566
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'H2 Li2 O5 S'
_chemical_formula_weight         127.96
_chemical_name_systematic        'Lithium sulfate monohydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.191(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4484(2)
_cell_length_b                   4.8339(2)
_cell_length_c                   8.1407(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    90(5)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      18
_cell_volume                     204.823(13)
_computing_cell_refinement       'Enraf Nonius CAD-4'
_computing_data_collection       'Enraf Nonius CAD-4'
_computing_data_reduction        JANA2000
_computing_molecular_graphics    MOLLYN
_computing_structure_refinement  MOLLYN
_diffrn_ambient_temperature      90(5)
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_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  0.028
_diffrn_reflns_av_unetI/netI     0.009
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7853
_diffrn_reflns_theta_max         58.52
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        2.95
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;Spherical absorption correction with JANA2000,
V. Petricek and M. Dusek, (Institute of Physics, Praha, Czech Republic, 2000), 
The crystallographic computing system JANA2000 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_size_rad          0.12
_refine_ls_abs_structure_details
'Karppinen et al., 1986, J. Phys. Chem. 85, 5521-5227'
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   5.18
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0143
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0246
_refine_ls_wR_factor_ref         0.0179
_reflns_number_gt                3865
_reflns_number_total             3930
_reflns_threshold_expression     >3sigma(I)
_[local]_cod_data_source_file    sh5086sup1.cif
_[local]_cod_data_source_block   Li2SO4H2O
_[local]_cod_chemical_formula_sum_orig 'H2 Li2 O5 S1'
_cod_original_cell_volume        204.8233
_cod_database_code               2019353
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
Li(1) DUM1 Z Li(1) DUM2 Y
Li(2) DUM3 Z Li(2) DUM4 Y
S DUM5 Z S DUM6 Y
O(1) DUM7 Z O(1) O(2) Y
O(2) DUM8 Z O(2) S Y
O(3) DUM9 Z O(3) S Y
O(4) DUM10 Z O(4) S Y
O(5) DUM11 Z O(5) Li(2) Y
H(1) O(5) Z H(1) H(2) Y
H(2) O(5) Z H(2) H(1) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_configuration
_atom_rho_multipole_core_source
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
_atom_rho_multipole_valence_source
Li(1) 1.1(1) 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.11(8) 0.000 0.000 -0.10(8) 0.000 0.000 0.000 0.000 0.000 0.000
-0.07(7) 0.000 '1s^2^, 2s^1^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
  Tables, 14, 177-478.
;
0.81(9) 1.00 1.00 1.00 1.00 1.00 2 1.279 2 1.279 2 1.279 3 1.279 4 1.279
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
Li(2) 1.1(1) 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.11(8) 0.000 0.000 -0.10(8) 0.000 0.000 0.000 0.000 0.000 0.000
-0.07(7) 0.000 '1s^2^, 2s^1^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
0.81(9) 1.00 1.00 1.00 1.00 1.00 2 1.279 2 1.279 2 1.279 3 1.279 4 1.279
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
S 5.2(2) 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.73(6) 0.000 0.000 -0.34(5) 0.000 0.000 0.000 0.000 0.000 0.000
-0.25(4) 0.000 '1s^2^, 2s^2^, 2p^6^, 3s^2^, 3p^4^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
0.972(8) 1.14(3) 1.14(3) 1.14(3) 1.14(3) 1.14(3) 4 3.851 4 3.851 4 3.851 6
3.851 8 3.851
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
O(1) 6.11(6) 0.000 0.003(20) 0.06(2) -0.08(2) -0.04(2) 0.01(2) 0.01(2) -0.06(2)
-0.04(2) 0.04(2) -0.01(2) 0.001(20) 0.01(2) -0.02(2) 0.002(20) -0.02(2) 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 '1s^2^, 2s^2^, 2p^4^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
0.995(3) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 2 4.466 2 4.466 2 4.466 4
4.466 4 4.466
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
O(2) 6.07(6) 0.000 -0.003(9) -0.09(2) 0.000 0.07(1) 0.000 0.000 0.06(1)
-0.03(1) 0.000 -0.001(11) -0.001(11) 0.000 0.000 0.01(1) -0.03(1) 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 '1s^2^, 2s^2^, 2p^4^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
0.995(3) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 2 4.466 2 4.466 2 4.466 4
4.466 4 4.466
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
O(3) 6.07(6) 0.000 -0.003(9) -0.09(2) 0.000 0.07(1) 0.000 0.000 0.06(1)
-0.03(1) 0.000 -0.001(11) -0.001(11) 0.000 0.000 0.01(1) -0.03(1) 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 '1s^2^, 2s^2^, 2p^4^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
0.995(3) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 2 4.466 2 4.466 2 4.466 4
4.466 4 4.466
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
O(4) 6.07(6) 0.000 -0.003(9) -0.09(2) 0.000 0.07(1) 0.000 0.000 0.06(1)
-0.03(1) 0.000 -0.001(11) -0.001(11) 0.000 0.000 0.01(1) -0.03(1) 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 '1s^2^, 2s^2^, 2p^4^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
0.995(3) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 2 4.466 2 4.466 2 4.466 4
4.466 4 4.466
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
O(5) 6.22(7) 0.000 0.02(2) 0.11(2) 0.000 -0.09(2) 0.000 0.000 -0.05(2) -0.03(2)
0.000 -0.11(2) -0.11(2) 0.000 0.000 0.02(2) 0.01(2) 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 '1s^2^, 2s^2^, 2p^4^'
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
0.995(3) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 0.89(5) 2 4.466 2 4.466 2 4.466 4
4.466 4 4.466
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
H(1) 1.060 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 1s^1^
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
1.000 1.000 1.000 1.000 1.000 1.000 0 1.000 1 2.260 0 2.260 0 1.000 0 1.000
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
H(2) 1.06(4) 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 1s^1^
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
1.000 1.000 1.000 1.000 1.000 1.000 0 1.000 1 2.260 0 2.260 0 1.000 0 1.000
; Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
Tables, 14, 177-478.
;
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Li(1) Li1+ 0.00883(19) 0.00834(22) 0.00831(8) 0.00060(48) 0.00287(20)
0.00129(34)
Li(2) Li1+ 0.00875(19) 0.00825(25) 0.00824(8) 0.00040(45) 0.00196(20)
0.00055(30)
S S6+ 0.00396(2) 0.00293(2) 0.00316(1) 0.00020(3) 0.00114(2) 0.00008(2)
O(1) O2- 0.00404(7) 0.00944(9) 0.00746(3) 0.00117(13) 0.00110(8) -0.00109(9)
O(2) O2- 0.00756(6) 0.00560(6) 0.00415(2) -0.001232(10) 0.00033(6) -0.00078(7)
O(3) O2- 0.00863(6) 0.00590(6) 0.00636(3) 0.00109(12) 0.00462(7) 0.00178(7)
O(4) O2- 0.00968(7) 0.00306(6) 0.00598(3) 0.00049(10) 0.00173(7) 0.00017(6)
O(5) O2- 0.00862(9) 0.01230(12) 0.01352(4) -0.00078(14) 0.00545(9) -0.00228(11)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li(1) 0.30339(16) 0.49641(24) 0.99293(11) 1.0
Li(2) 0.56016(17) 0.48877(24) 0.39517(11) 1.0
S 0.29250(1) 0 0.20806(1) 1.0
O(1) 0.02096(6) 0.07358(8) 0.17099(5) 1.0
O(2) 0.43702(6) 0.11091(6) 0.37855(4) 1.0
O(3) 0.39822(6) 0.12064(6) 0.07650(4) 1.0
O(4) 0.32514(6) -0.30371(6) 0.20988(4) 1.0
O(5) 0.91357(8) 0.46525(8) 0.40340(6) 1.0
H(1) 0.9627(44) 0.4006(57) 0.3268(30) 1.0
H(2) 0.9961(48) 0.6032(57) 0.4377(31) 1.0
DUM1 0.00076 0.77350 1.04600 0.0
DUM2 0.42000 0.32050 1.29350 0.0
DUM3 0.20200 0.31840 0.19330 0.0
DUM4 0.79040 0.08740 0.38680 0.0
DUM5 0.16550 0.18450 0.34150 0.0
DUM6 0.12670 0.19420 0.03940 0.0
DUM7 0.61690 0.07720 0.37200 0.0
DUM8 0.55730 0.61090 0.16890 0.0
DUM9 0.00500 0.62060 0.06230 0.0
DUM10 0.06840 -0.29600 -0.19240 0.0
DUM11 0.88240 0.26200 0.29190 0.0