Triaquabis(tri-<i>tert</i>-butoxysilanethiolato)barium
Jesionka, Elzbieta; Chojnacki, Jaroslaw; Wojnowski, Wieslaw; Acta Crystallographica Section E 62 (2006) m1982–m1984; doi:10.1107/S1600536806028054

data_2209989
_publ_section_title
;
 Triaquabis(tri-<i>tert</i>-butoxysilanethiolato)barium
;
_journal_coeditor_code           RZ2063
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1982
_journal_page_last               m1984
_journal_paper_doi               10.1107/S1600536806028054
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ba (C12 H27 O3 S Si)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H60 Ba O9 S2 Si2'
_chemical_formula_sum            'C24 H60 Ba O9 S2 Si2'
_chemical_formula_weight         750.36
_chemical_name_systematic
;
Triaquabis(tri-<i>tert</i>-butoxysilanethiolato)barium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                62.88(3)
_cell_angle_beta                 88.32(3)
_cell_angle_gamma                72.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.657(2)
_cell_length_b                   14.412(3)
_cell_length_c                   14.699(3)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1894.6(10)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2005)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       '0.75\% \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13908
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.26
_exptl_absorpt_correction_T_max  0.92766
_exptl_absorpt_correction_T_min  0.76961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[SCALE3 in CrysAlisRED (Oxford Diffraction, 2005), based on algorithms
by
Clark & Reid (1998)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.348
_refine_diff_density_min         -1.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+24.8951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                6598
_reflns_number_total             7415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2063.cif
_cod_data_source_block           I
_cod_database_code               2209989
_cod_database_fobs_code          2209989