Trilithium thioarsenate octahydrate
Mereiter, Kurt; Acta Crystallographica Section E 69 (2013) i30–i31; doi:10.1107/S1600536813010921

data_2237973
_publ_section_title
;
 Trilithium thioarsenate octahydrate
;
_journal_coeditor_code           PJ2002
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i30
_journal_page_last               i31
_journal_paper_doi               10.1107/S1600536813010921
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Li3 As S4, 8H2 O'
_chemical_formula_moiety         Li3AsS4.8H2O
_chemical_formula_sum            'As H16 Li3 O8 S4'
_chemical_formula_weight         368.11
_chemical_name_common            'Li3[AsS4].8H2O '
_chemical_name_systematic
;
Trilithium thioarsenate octahydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.036(2)
_cell_length_b                   10.064(2)
_cell_length_c                   14.264(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      9.1
_cell_volume                     1375.5(5)
_computing_cell_refinement       '<i>LLSQ</i> (Mereiter, 1992)'
_computing_data_collection
;
<i>Philips PW1100 software</i> (Hornstra & Vossers, 1973)
;
_computing_data_reduction        '<i>PWD</i> (Mereiter, 1992)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and DIAMOND (Brandenburg, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method       '\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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5729
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '\mR = 0.45'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       oval
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.358
_refine_ls_extinction_coef       0.0081(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.5909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                2913
_reflns_number_total             4001
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pj2002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'As H16 Li3 O8 S4 '
_cod_database_code               2237973
_cod_database_fobs_code          2237973