LiNa~3~(SO~4~)~2~·6H~2~O: a lithium double salt causing trouble in the industrial conversion of Li~2~SO~4~ into LiOH
Schmidt, Horst; Paschke, Iris; Voigt, Wolfgang; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021008057

data_2243894
_publ_section_title
;
 LiNa~3~(SO~4~)~2~&#x00B7;6H~2~O: a lithium double salt causing trouble in
 the industrial conversion of Li~2~SO~4~ into LiOH
;
_journal_coeditor_code           RU2076
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021008057
_journal_volume                  77
_journal_year                    2021
_chemical_formula_sum            'H12 Li Na3 O14 S2'
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_space_group_crystal_system      trigonal
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_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
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_cell_angle_gamma                120
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_cell_length_b                   8.457(7)
_cell_length_c                   30.33(3)
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            1376
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_min         3.868
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.5165
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Coppens (1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.469
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_coef       0.0054(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         730
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.3675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                695
_reflns_number_total             730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ru2076sup1.cif
_cod_data_source_block           Na3_Li_2SO4_6H2O-293K
_cod_original_cell_volume        1879(4)
_cod_database_code               2243894
_shelx_hkl_checksum              66772
_shelx_res_checksum              65249
_cod_database_fobs_code 2243894