Nanostructuration of Phenylenevinylenediimide-Bridged Silsesquioxane: From Electroluminescent Molecular J-Aggregates to Photoresponsive Polymeric H-Aggregates
Olivier J. Dautel; Guillaume Wantz; Robert Almairac; David Flot; Lionel Hirsch; Jean-Pierre Lere-Porte; Jean-Paul Parneix; Françoise Serein-Spirau; Laurence Vignau; Joël J. E. Moreau; Journal of the American Chemical Society 128 (2006) 4892–4901; doi:10.1021/ja058680z

data_4110521
_publ_contact_author_address
;
Architectures moleculaires et materiaux nanostructures UMR CNRS 5076, 
Ecole Nationale Superieure de Chimie de Montpellier, 
8 rue de l Ecole Normale 34296 Montpellier Cedex 05, France
;
_publ_contact_author_email       olivier.dautel@enscm.fr
_publ_contact_author_fax         '04 67 14 72 12'
_publ_contact_author_name        'Olivier Dautel'
_publ_contact_author_phone       '04 67 14 72 17'
_publ_section_title
;
 Nanostructuration of Phenylenevinylenediimide-Bridged Silsesquioxane:
 From Electroluminescent Molecular J-Aggregates to Photoresponsive
 Polymeric H-Aggregates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4892
_journal_page_last               4901
_journal_paper_doi               10.1021/ja058680z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C60 H88 N2 O12 Si2'
_chemical_formula_weight         1085.50
_chemical_melting_point          453.6
_chemical_name_systematic
;
5-{(E)-2-[4-((E)-2-{1,3-dioxo-2-[3-(triethoxysilyl)propyl]-2,3-dihydro
-1H-isoindol-5-yl}vinyl)-2,5-bis(octyloxy)phenyl]vinyl}
-2-[3-(triethoxysilyl)propyl]-1H-isoindole-1,3(2H)-dione
;
_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                 106.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.880(5)
_cell_length_b                   10.012(2)
_cell_length_c                   16.449(3)
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      1.12
_cell_volume                     2975.0(12)
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_publication_material  'enCIFer, WinGx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'marMOSAIC 225'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'ESRF/EMBL microdiffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.70935
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17648
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         24.64
_diffrn_reflns_theta_min         1.12
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-ID23-1 gemini beamline'
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_recrystallization_method Ethanol
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1222P)^2^+1.1206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                3999
_reflns_number_total             4931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058680zsi20051222_064053.cif
_cod_data_source_block           do206
_cod_original_cell_volume        2975.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4110521