How to Make the Ionic Si-O Bond More Covalent and the Si-O-Si Linkage a Better Acceptor for Hydrogen Bonding
Simon Grabowsky; Maxie F. Hesse; Carsten Paulmann; Peter Luger; Jens Beckmann; Inorganic Chemistry 48 (2009) 4384–4393; doi:10.1021/ic900074r

data_4302123
_publ_contact_author
;
  Prof. Dr. Jens Beckmann
  Freie Universitaet Berlin
  Institut fuer Chemie und Biochemie
  Anorganische Chemie
  Fabeckstr. 34-36
  14195 Berlin
  Germany
;
_publ_contact_author_email       beckmann@chemie.fu-berlin.de
_publ_contact_author_fax         0049-30-838-52440
_publ_contact_author_phone       0049-30-838-54697
_publ_section_title
;
How to Make the Ionic Si-O Bond More Covalent and the Si-O-Si Linkage
a Better Acceptor for Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4384
_journal_page_last               4393
_journal_paper_doi               10.1021/ic900074r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C12 H22 O2 Si3'
_chemical_formula_sum            'C12 H22 O2 Si3'
_chemical_formula_weight         282.57
_chemical_name_common            'silanol - strained siloxane'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.922(2)
_cell_length_b                   16.700(3)
_cell_length_c                   11.151(2)
_cell_measurement_reflns_used    4124
_cell_measurement_temperature    240
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      11.3
_cell_volume                     1615.0(6)
_computing_cell_refinement       'XDS Kabsch, W. J. Appl. Cryst. 26, 795 (1993)'
_computing_data_collection       'XDS Kabsch, W. J. Appl. Cryst. 26, 795 (1993)'
_computing_data_reduction
'SORTAV Blessing, R. J. Appl. Cryst. 22, 396 (1989)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'MarCCD 165 detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5600
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            208742
_diffrn_reflns_theta_full        34.0
_diffrn_reflns_theta_max         35.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.016
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_gt           0.028
_refine_ls_R_Fsqd_factor         0.031
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                5899
_reflns_number_total             14536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900074r_si_001.cif
_cod_data_source_block           SilanolSiloxan240K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302123