(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_2015009
_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 H8 O)2]'
_chemical_formula_moiety         'C32 H70 Li2 O8 S2 Si2'
_chemical_formula_sum            'C32 H70 Li2 O8 S2 Si2'
_chemical_formula_weight         717.06
_chemical_name_systematic
;
\m-Tri-tert-butylsilanethiolato-\k^2^S:S-bis[(tetrahydrofuran-\kO)lithium(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.789(2)
_cell_length_b                   20.083(4)
_cell_length_c                   11.746(2)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      2.3
_cell_volume                     2148.2(8)
_computing_cell_refinement       'KM4 Software'
_computing_data_collection       'KM4 Software (Ga\/ldecki et al., 1996)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki et al., 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Kuma KM4, point detector'
_diffrn_measurement_method       \w/2\q
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4228
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        8.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0612
_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^)+(0.1129P)^2^+2.9823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                2806
_reflns_number_total             4007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1262.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015009
_cod_database_fobs_code          2015009