Tetraamminelithium triamminelithium trisulfide, [Li(NH~3~)~4~][Li(NH~3~)~3~S~3~]
Guentner, Christian; Korber, Nikolaus; Acta Crystallographica Section E 68 (2012) i84–i85; doi:10.1107/S1600536812043863

data_2236294
_publ_section_title
;
 Tetraamminelithium triamminelithium trisulfide,
 [Li(NH~3~)~4~][Li(NH~3~)~3~S~3~]
;
_journal_coeditor_code           HB6966
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i84
_journal_page_last               i85
_journal_paper_doi               10.1107/S1600536812043863
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Li (N H3)4] [Li (N H3)3 S3]'
_chemical_formula_moiety         'H12 Li N4 +, H9 Li N3 S3 -'
_chemical_formula_sum            'H21 Li2 N7 S3'
_chemical_formula_weight         229.30
_chemical_name_systematic
;
Tetraamminelithium triamminelithium trisulfide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.422(3)
_cell_length_b                   9.3721(19)
_cell_length_c                   22.269(5)
_cell_measurement_reflns_used    33516
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.36
_cell_volume                     2590.2(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       rotation
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32304
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2989
_reflns_number_total             4788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6966.cif
_cod_data_source_block           I
_cod_original_cell_volume        2590.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236294
_cod_database_fobs_code          2236294