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_4110520
_publ_contact_author_address
;Dr. Olivier Dautel
UMR CNRS 5076
Ecole Nationale Superieure de Chimie de Montpellier
8, rue de l'Ecole Normale
34296 Montpellier Cedex 05
;
_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            'C54 H68 N2 O6'
_chemical_formula_weight         841.10
_chemical_melting_point          509.9
_chemical_name_common            ImPV
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.327(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.185(16)
_cell_length_b                   5.2570(10)
_cell_length_c                   35.097(7)
_cell_measurement_reflns_used    5332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      1.99
_cell_volume                     4640(3)
_computing_cell_refinement       XDS
_computing_data_collection       ProDC
_computing_data_reduction        XDS
_computing_publication_material  'enCIFer, WinGX'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'marMOSAIC 225'
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'ESRF-EMBL  MD2M diffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_wavelength     0.873
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12271
_diffrn_reflns_theta_full        30.89
_diffrn_reflns_theta_max         30.89
_diffrn_reflns_theta_min         1.99
_diffrn_source                   synchrotron
_diffrn_source_type              'ID23-2 gemini beamline-microfocus end station'
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method Dimethylformamide
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+8.1950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                2895
_reflns_number_total             3670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058680zsi20051222_064039.cif
_cod_data_source_block           do189b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4110520