A study of chirality in bis(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')sodium bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O</i>,<i>S</i>)sodate
Chojnacki, Jaroslaw; Ciborska, Anna; Wojnowski, Wieslaw; Acta Crystallographica Section C 64 (2008) m240–m242; doi:10.1107/S0108270108015242

data_2016629
_publ_section_title
;
 A study of chirality in
 bis(1,2-dimethoxyethane-\k^2^<i>O</i>,<i>O</i>')sodium
 bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)sodate
;
_journal_coeditor_code           BG3075
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m240
_journal_page_last               m242
_journal_paper_doi               10.1107/S0108270108015242
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Na (C4 H10 O2)2] [Na (C12 H27 O3 S1 Si1)2]'
_chemical_formula_moiety         'C8 H20 Na1 O4 + , C24 H54 Na1 O6 S2 Si2 -'
_chemical_formula_sum            'C32 H74 Na2 O10 S2 Si2'
_chemical_formula_weight         785.19
_chemical_name_systematic
;
bis(1,2-dimethoxyethane-\k^2^O,O')sodium
bis(tri-tert-butoxysilanethiolato-\k^2^O,S)sodate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.003(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5007(9)
_cell_length_b                   17.4385(9)
_cell_length_c                   17.2438(12)
_cell_measurement_reflns_used    5568
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4660.4(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       '\w scans (0.75\% width)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo Ka radiation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0398P)^2^+4.1211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                9706
_reflns_number_total             10852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016629
_cod_database_fobs_code          2016629