The first compound with an unusual type of anion, [Li(S<i>R</i>)~2~]^{–^}: bis(μ~2~-aqua-<i>d</i>~2~)tetrakis(aqua-<i>d</i>~2~)dilithium(I) bis[bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O</i>,<i>S</i>)lithate(I)] dihydrate-<i>d</i>~2~
Magdalena Kloskowska; Jarosław Chojnacki; Wiesław Wojnowski; Barbara Becker; Acta Crystallographica Section C 62 (2006) m541–m544; doi:10.1107/S0108270106041746

data_2015659
_publ_section_title
;The first compound with an unusual type of anion, [Li(S<i>R</i>)~2~]^{--^}:
 bis(\m~2~-aqua-<i>d</i>~2~)tetrakis(aqua-<i>d</i>~2~)dilithium(I)
 bis[bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)lithate(I)]
 dihydrate-<i>d</i>~2~
;
_journal_coeditor_code           SK3045
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m541
_journal_page_last               m544
_journal_paper_doi               10.1107/S0108270106041746
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Li2 (D2 O)6] [Li (C12 H27 O3 S1 Si1)2]2 , 2D2 O'
_chemical_formula_moiety
'D12 Li2 O6 2+ , 2C24 H54 Li O6 S2 Si2 - , 2D2 O'
_chemical_formula_sum            'C48 H108 D16 Li4 O20 S4 Si4'
_chemical_formula_weight         1305.92
_chemical_name_systematic
;
bis(\m~2~-aqua-d~2~)tetrakis(aqua-d~2~)dilithium(I)
bis[bis(tri-tert-butoxysilanethiolato-\k^2^O,S)lithate(I)]
dihydrate-d~2~
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.743(7)
_cell_angle_beta                 99.712(7)
_cell_angle_gamma                105.197(7)
_cell_formula_units_Z            1
_cell_length_a                   8.5218(6)
_cell_length_b                   14.0107(11)
_cell_length_c                   17.4337(14)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.5
_cell_volume                     1929.4(3)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2005)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13004
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+2.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                6228
_reflns_number_total             6815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3045.cif
_cod_data_source_block           I
_cod_database_code               2015659
_cod_database_fobs_code          2015659