Investigations of the bond-selective response in a piezoelectric Li2SO4·H2O crystal to an applied external electric field
Schmidt, O.; Gorfman, S.; Bohatý, L.; Neumann, E.; Engelen, B.; Pietsch, U.; Acta Crystallographica Section A Foundations of Crystallography 65 (2009) 267–275; doi:10.1107/S0108767309015566

data_2019353
_publ_section_title
;
 Investigations of the bond-selective response in a piezoelectric
 Li2SO4&#x00B7;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)
_cod_data_source_file            sh5086sup1.cif
_cod_data_source_block           Li2SO4H2O
_cod_depositor_comments
;
 Marking atoms 'DUM1', 'DUM2', 'DUM3', 'DUM4', 'DUM5', 'DUM6', 'DUM7', 'DUM8',
 'DUM9', 'DUM10' and 'DUM11' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

 Changing the values of the _atom_site_type_symbol data item
 to match the values of the _atom_site_aniso_type_symbol data item.

 Antanas Vaitkus,
 2017-02-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_cell_volume        204.8233
_cod_original_formula_sum        'H2 Li2 O5 S1'
_cod_database_code               2019353