Hydrogen-Bonding 3D Networks by Polyhedral Organosilanols: Selective Inclusion of Hydrocarbons in Open Frameworks
Kawakami, Yoshiteru; Sakuma, Yoshinobu; Wakuda, Takashi; Nakai, Tatsuya; Shirasaka, Masayoshi; Kabe, Yoshio; Organometallics 29 (2010) 3281–; doi:10.1021/om901120m

data_4067772
_publ_section_title
;
 Hydrogen-Bonding 3D Networks by Polyhedral Organosilanols: Selective
 Inclusion of Hydrocarbons in Open Frameworks
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3281
_journal_paper_doi               10.1021/om901120m
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C160 H136 O20 Si16, C138 H138'
_chemical_formula_sum            'C298 H274 O20 Si16'
_chemical_formula_weight         4624.61
_chemical_name_common
Octakis(4-diphenylhydroxysilylstyryl)octasilsesquioxane
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 127.19(0)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.089(3)
_cell_length_b                   29.765(3)
_cell_length_c                   20.783(2)
_cell_measurement_reflns_used    24641
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.9999
_cell_volume                     12857(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66958
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4892
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         14838
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+13.4870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                13741
_reflns_number_total             14838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901120m_si_001.cif
_cod_data_source_block           Si8O12(CH=CHC6H4SiPh2OH)8_23C6H6
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4067772