Crystal structure, atomic net charges and electric moments in pyroelectric LiNaSO~4~ at 296K
Karppinen, Markku; Acta Crystallographica Section B 71 (2015) 334–341; doi:10.1107/S2052520615006836

data_2106021
_publ_section_title
;
 Crystal structure, atomic net charges and electric moments in
 pyroelectric LiNaSO~4~ at 296K
;
_journal_coeditor_code           GW5036
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              334
_journal_page_last               341
_journal_paper_doi               10.1107/S2052520615006836
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          LiNaSO4
_chemical_formula_moiety         'O4 S, Na, Li'
_chemical_formula_sum            'Li Na O4 S'
_chemical_formula_weight         125.993
_chemical_name_systematic        'Lithium Sodium Sulphate'
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_audit_creation_date             2012-09-19
_audit_creation_method
;
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.6281(2)
_cell_length_b                   7.6281(2)
_cell_length_c                   9.8562(4)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.95
_cell_volume                     496.68(3)
_computing_cell_refinement       'STADI STOE'
_computing_data_collection       'Enfrad-Nonius CAD4'
_computing_data_reduction        ABSCAD(Lundgren,1983)
_computing_molecular_graphics
;

;
_computing_publication_material
;

;
_computing_structure_refinement  UPALS(Lundgren,1983)
_computing_structure_solution    MOLLY(Hansen,Coppens,1978)
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Enfrad-Nonius CAD4/PDP 8/a'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15855
_diffrn_reflns_theta_full        90.00
_diffrn_reflns_theta_max         42.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        16
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'Radius =0.115 mm'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             372
_exptl_crystal_size_rad          0.115
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.6
_refine_diff_density_rms         0.05
_refine_ls_extinction_method
'Becker-Coppens(Ref.20),Type 1 Lorenzian anisotropic'
_refine_ls_goodness_of_fit_ref   1.0162
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         13026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.3608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                13026
_reflns_number_total             13026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw5036sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        496.676(8)
_cod_database_code               2106021
_publcif_datablock.id            {205eb259-3193-4b59-aaf4-1f9022bded47}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_database_fobs_code 2106021