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_4067771
_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         'C112 H168 O20 Si16, C108 H108'
_chemical_formula_sum            'C220 H276 O20 Si16'
_chemical_formula_weight         3689.85
_chemical_name_common
Octakis(4-diisopropylhydroxysilylstyryl)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                 124.05(0)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.911(3)
_cell_length_b                   30.535(3)
_cell_length_c                   18.608(3)
_cell_measurement_reflns_used    18931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2080
_cell_volume                     10786(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12450
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12450
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1464P)^2^+11.8936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2628
_reflns_number_gt                11373
_reflns_number_total             12450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901120m_si_001.cif
_cod_data_source_block           Si8O12(CH=CHC6H4Si(i-Pr)2OH)8_18C6H6
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4067771