Polymer-Induced Self-Assembly of Small Organic Molecules into Ultralong Microbelts with Electronic Conductivity
Minghua Huang; Uwe Schilde; Michael Kumke; Markus Antonietti; Helmut Cölfen; Journal of the American Chemical Society 132 (2010) 3700–3707; doi:10.1021/ja906667x

data_4102098
_publ_contact_author_address
;
 University of Potsdam
 Institute of Chemistry
 Karl-Liebknecht-Strasse 24-25
 D-14476 Potsdam-Golm
 Germany
;
_publ_contact_author_email       us@chem.uni-potsdam.de
_publ_contact_author_fax         '+49 331 977-5153'
_publ_contact_author_name        'U. Schilde'
_publ_contact_author_phone       '+49 331 977-5188'
_publ_section_title
;
 Polymer-Induced Self-Assembly of Small Organic Molecules into Ultralong
 Microbelts with Electronic Conductivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3700
_journal_page_last               3707
_journal_paper_doi               10.1021/ja906667x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C14 H12 K2 O6, C2 O'
_chemical_formula_sum            'C16 H12 K2 O7'
_chemical_formula_weight         394.46
_chemical_name_systematic
;
 Tetra-potassium-aqua-ethanol-3,4,9,10-perylene-tetracarboxylate ethanol
 solvate' 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.299(18)
_cell_angle_beta                 100.577(18)
_cell_angle_gamma                95.938(17)
_cell_formula_units_Z            2
_cell_length_a                   7.4228(14)
_cell_length_b                   8.1929(18)
_cell_length_c                   14.838(4)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.60
_cell_volume                     849.0(4)
_computing_cell_refinement       'X-AREA (Stoe, 2004)'
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        'X-RED (Stoe, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.687
_diffrn_measured_fraction_theta_max 0.687
_diffrn_measurement_details
; 
 90 frames, detector distance = 140 mm, t = 1 min
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scan, delta omega = 1.0 deg'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4009
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.038(6)
_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   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.1462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                2739
_reflns_number_total             3215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906667x_si_002.cif
_cod_data_source_block           ptcaps
_cod_original_cell_volume        849.0(3)
_cod_database_code               4102098