Incompletely Condensed Fluoroalkyl Silsesquioxanes and Derivatives: Precursors for Low Surface Energy Materials
Sean M. Ramirez; Yvonne J. Diaz; Raymond Campos; Rebecca L. Stone; Timothy S. Haddad; Joseph M. Mabry; Journal of the American Chemical Society 133 (2011) 20084–20087; doi:10.1021/ja208506v

data_4107217
_publ_contact_author_address
;AFRL/RZSM
10 East Saturn Blvd., Bldg 8451
Edwards AFB, CA 93524    
;
_publ_contact_author_email       sean.ramirez.ctr@edwards.af.mil
_publ_contact_author_fax         661-275-5471
_publ_contact_author_name        'Sean Ramirez'
_publ_contact_author_phone       661-275-5769
_publ_section_title
;
 Incompletely Condensed Fluoroalkyl Silsesquioxanes and Derivatives:
 Precursors for Low Surface Energy Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20084
_journal_page_last               20087
_journal_paper_doi               10.1021/ja208506v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C80 H34 F136 O13 Si8'
_chemical_formula_sum            'C80 H34 F136 O13 Si8'
_chemical_formula_weight         4011.79
_chemical_name_common            'Disilanol FPOSS'
_chemical_name_systematic
'octakis(heptadecafluorodecyl)polyhedral oligomeric silsesquioxane diol'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.833(2)
_cell_length_b                   57.141(11)
_cell_length_c                   19.069(4)
_cell_measurement_temperature    100(2)
_cell_volume                     12884(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            121376
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       prism
_exptl_crystal_F_000             7816
_exptl_crystal_recrystallization_method hexafluorobenzene
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3715
_refine_ls_number_reflns         21422
_refine_ls_number_restraints     14705
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0025P)^2^+92.5695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                19383
_reflns_number_total             21422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208506v_si_003.cif
_cod_data_source_block           dilanolsr
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107217