(μ-Tri-<i>tert</i>-butoxysilanethiolato)bis[(tetrahydrofuran)lithium(I)] and <i>catena</i>-poly[[bis(μ-tri-<i>tert</i>-butoxysilanethiolato)dilithium(I)]-μ-dimethoxyethane]: solvent coordination as the structure-forming factor
Elżbieta Jesionka; Anna Ciborska; Jaroslaw Chojnacki; Wieslaw Wojnowski; Acta Crystallographica Section C 61 (2005) m321–m323; doi:10.1107/S0108270105015076

data_2015010
_publ_section_title
;(\m-Tri-<i>tert</i>-butoxysilanethiolato)bis[(tetrahydrofuran)lithium(I)] and
 <i>catena</i>-poly[[bis(\m-tri-<i>tert</i>-butoxysilanethiolato)dilithium(I)]-\m-dimethoxyethane]:
 solvent coordination as the structure-forming factor
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m321
_journal_page_last               m323
_journal_paper_doi               10.1107/S0108270105015076
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Li2 (C12 H27 O3 S1 Si1)2 (C4 H10 O2)]'
_chemical_formula_moiety         'C28 H64 Li2 O8 S2 Si2'
_chemical_formula_sum            'C28 H64 Li2 O8 S2 Si2'
_chemical_formula_weight         662.98
_chemical_name_systematic
;
catena-poly[[bis(\m-tri-tert-butylsilanethiolato)-1:2\k^2^S;1\kS:2\kS,O-
dilithium(I)]-\m-dimethoxyethane-\k^2^O:O']
;
_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                82.24(3)
_cell_angle_beta                 72.91(3)
_cell_angle_gamma                64.01(3)
_cell_formula_units_Z            1
_cell_length_a                   8.721(2)
_cell_length_b                   9.305(2)
_cell_length_c                   14.048(3)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     979.4(5)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4, Sapphire2 CCD area detector'
_diffrn_measurement_method       '\w scans, 612 frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5576
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0341P)^2^+2.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3362
_reflns_number_total             3638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1262.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2019-10-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H32 Li O4 S Si'
_cod_original_formula_weight         331.49
_cod_original_formula_moiety         'C14 H32 Li O4 S Si'
_cod_original_formula_units_Z            2
_cod_database_code               2015010
_cod_database_fobs_code          2015010