Tetrakis(μ~2~-methanol)bis(methanol-κ<i>O</i>)(μ~2~-tri-<i>tert</i>-butoxysilanethiolato-κ^3^<i>S</i>:<i>S</i>,<i>O</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>S</i>,<i>O</i>)tetrasodium(I)
Magdalena Kloskowska; Jarosław Chojnacki; Wiesław Wojnowski; Barbara Becker; Acta Crystallographica Section E 62 (2006) m2476–m2478; doi:10.1107/S1600536806035070

data_2210532
_publ_section_title
Tetrakis(\m~2~-methanol)bis(methanol-\k<i>O</i>)(\m~2~-tri-<i>tert</i>-butoxysilanethiolato-\k^3^<i>S</i>:<i>S</i>,<i>O</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>S</i>,<i>O</i>)tetrasodium(I)
_journal_coeditor_code           BX2025
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2476
_journal_page_last               m2478
_journal_paper_doi               10.1107/S1600536806035070
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Na4 (C12 H27 O3 S1 Si1)4 (C1 H4 O1)6]'
_chemical_formula_moiety         'C54 H132 Na4 O18 S4 Si4'
_chemical_formula_sum            'C54 H132 Na4 O18 S4 Si4'
_chemical_formula_weight         1402.16
_chemical_name_systematic
;
Tetrakis(\m~3~-methanol)bis(methanol-\k<i>O</i>)(\m~2~-tri-<i>tert</i>-
butoxysilanethiolato-\k^3^S;S,O)bis(tri-<i>tert</i>-butoxysilanethiolato-
\k^2^<i>S</i>,<i>O</i>)tetrasodium(I)
;
_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_creation_method           SHELXL97
_cell_angle_alpha                101.90(3)
_cell_angle_beta                 99.64(3)
_cell_angle_gamma                103.38(3)
_cell_formula_units_Z            1
_cell_length_a                   8.298(2)
_cell_length_b                   14.988(3)
_cell_length_c                   17.932(4)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3.5
_cell_volume                     2068.1(9)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection
'KM-4 Software (Ga\/ldecki <i>et al.</i>,  1996)'
_computing_data_reduction        'KM-4 Software'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7983
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.391
_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     412
_refine_ls_number_reflns         7721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                5883
_reflns_number_total             7721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2025.cif
_cod_data_source_block           I
_cod_database_code               2210532
_cod_database_fobs_code          2210532