Formation and hydrogen bonding of a novel POSS-trisilanol
Spirk, Stefan; Nieger, Martin; Belaj, Ferdinand; Pietschnig, Rudolf; Dalton Transactions  (2009) 163–167; doi:10.1039/b812974f

data_7000185
_publ_section_title
;
 Formation and hydrogen bonding of a novel POSS-trisilanol
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              163
_journal_page_last               167
_journal_paper_doi               10.1039/b812974f
_journal_year                    2009
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C8 H22 O5 Si2'
_chemical_formula_sum            'C8 H22 O5 Si2'
_chemical_formula_weight         254.44
_chemical_name_common
1,3-Di(tert-butyl)-1,1,3,3-tetrahydroxydisiloxane
_chemical_name_systematic
' 1,3-Di(tert-butyl)-1,1,3,3-tetrahydroxydisiloxane'
_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           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                89.11(3)
_cell_angle_beta                 79.67(3)
_cell_angle_gamma                81.70(3)
_cell_formula_units_Z            2
_cell_length_a                   6.222(2)
_cell_length_b                   9.674(3)
_cell_length_c                   11.948(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      17.71
_cell_measurement_theta_min      15.07
_cell_volume                     700.1(4)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3314
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                1841
_reflns_number_total             2736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812974f.txt
_cod_data_source_block           stsce2
_cod_database_code               7000185