Intramolecular Interactions in Crystals of Tris(2,6-diisopropylphenoxy)silanethiol and Its Sodium Salts
Anna Dołęga; Wojciech Marynowski; Katarzyna Baranowska; Maciej Śmiechowski; Janusz Stangret; Inorganic Chemistry 51 (2012) 836–843; doi:10.1021/ic2013073

data_4327963
_publ_contact_author_address
;
Department of Chemistry
Gda\'nsk University of Technology
Narutowicza 11/12,
PL-80233 Gda\'nsk, Poland
;
_publ_contact_author_email       anna.dolega@pg.gda.pl
_publ_contact_author_fax         '048 58 3472694'
_publ_contact_author_name        'Dolega, Anna'
_publ_contact_author_phone       '048 58 3472351'
_publ_section_title
;
 Intramolecular Interactions in Crystals of
 Tris(2,6-diisopropylphenoxy)silanethiol and Its Sodium Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              836
_journal_page_last               843
_journal_paper_doi               10.1021/ic2013073
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H34 O3 S1 Si1'
_chemical_formula_sum            'C27 H34 O3 S Si'
_chemical_formula_weight         466.69
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                91.793(8)
_cell_angle_beta                 98.228(9)
_cell_angle_gamma                98.544(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4431(9)
_cell_length_b                   9.1450(9)
_cell_length_c                   17.2506(18)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.4242
_cell_measurement_theta_min      2.2519
_cell_measurement_wavelength     0.71073
_cell_volume                     1301.7(2)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
        (compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
        (compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
        (compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0644536164
_diffrn_orient_matrix_UB_12      -0.037279822
_diffrn_orient_matrix_UB_13      -0.027884063
_diffrn_orient_matrix_UB_21      -0.0025354357
_diffrn_orient_matrix_UB_22      -0.0637722171
_diffrn_orient_matrix_UB_23      0.0224980931
_diffrn_orient_matrix_UB_31      -0.0567865021
_diffrn_orient_matrix_UB_32      0.0268169337
_diffrn_orient_matrix_UB_33      0.0212228751
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8362
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
        (compiled Feb 27 2009,15:38:38)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3631
_reflns_number_total             4838
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2013073_si_001_5.cif
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