Electronic properties of oligophenylenevinylene and oligophenyleneethynylene arrays constructed on the upper rim of a calix[4]arene core
Nicola Armaroli; Gianluca Accorsi; Yannick Rio; Paola Ceroni; Veronica Vicinelli; Richard Welter; Tao Gu; Mohamed Saddik; Michel Holler; Jean-François Nierengarten; New J. Chem. 28 (2004) 1627–1637; doi:10.1039/b415063p

data_7050395
_publ_section_title
;
 Electronic properties of oligophenylenevinylene and
 oligophenyleneethynylene arrays constructed on the upper rim of a
 calix[4]arene core
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1627
_journal_page_last               1637
_journal_paper_doi               10.1039/b415063p
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         'C228 H218 O13'
_chemical_formula_sum            'C228 H218 O13'
_chemical_formula_weight         3166.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 126.99(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.96(3)
_cell_length_b                   24.41(2)
_cell_length_c                   25.89(2)
_cell_measurement_reflns_used    62995
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     18152(3)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26465
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00035(5)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         26465
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1941
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0600P)^2^+60.4432P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                14516
_reflns_number_total             26465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415063p.txt
_cod_data_source_block           wel1
_cod_original_cell_volume        18150(24)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050395