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_4327961
_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         'C72 H106 Na2 O8 S2 Si2'
_chemical_formula_sum            'C72 H106 Na2 O8 S2 Si2'
_chemical_formula_weight         1265.85
_space_group_IT_number           2
_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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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.689(4)
_cell_angle_beta                 72.849(4)
_cell_angle_gamma                66.292(5)
_cell_formula_units_Z            1
_cell_length_a                   10.7839(5)
_cell_length_b                   12.1344(6)
_cell_length_c                   16.0385(8)
_cell_measurement_reflns_used    6173
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.5285
_cell_measurement_theta_min      2.1559
_cell_measurement_wavelength     0.71073
_cell_volume                     1831.72(18)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0579549
_diffrn_orient_matrix_UB_12      -0.0571416
_diffrn_orient_matrix_UB_13      -0.0070038
_diffrn_orient_matrix_UB_21      -0.030927
_diffrn_orient_matrix_UB_22      -0.0215429
_diffrn_orient_matrix_UB_23      -0.0251016
_diffrn_orient_matrix_UB_31      0.0366779
_diffrn_orient_matrix_UB_32      0.019138
_diffrn_orient_matrix_UB_33      -0.0383845
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11349
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
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_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.2
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_refine_diff_density_max         0.509
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                5011
_reflns_number_total             6812
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2013073_si_001_3.cif
_cod_data_source_block           ania78_4
_cod_database_code               4327961