Targeting ordered oligothiophene fibers with enhanced functional properties by interplay of self-assembly and wet lithography
Gentili, Denis; Di Maria, Francesca; Liscio, Fabiola; Ferlauto, Laura; Leonardi, Francesca; Maini, Lucia; Gazzano, Massimo; Milita, Silvia; Barbarella, Giovanna; Cavallini, Massimiliano; Journal of Materials Chemistry 22 (2012) 20852–; doi:10.1039/c2jm33998f

data_7208853
_publ_section_title
;
 Targeting ordered oligothiophene fibers with enhanced functional
 properties by interplay of self-assembly and wet lithography
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              20852
_journal_paper_doi               10.1039/c2jm33998f
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C56 H66 S12'
_chemical_formula_weight         1123.81
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.227(3)
_cell_angle_beta                 85.377(3)
_cell_angle_gamma                82.200(4)
_cell_formula_units_Z            1
_cell_length_a                   5.1756(2)
_cell_length_b                   16.4142(6)
_cell_length_c                   17.0191(6)
_cell_measurement_reflns_used    4832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1022
_cell_measurement_theta_min      2.6835
_cell_volume                     1421.90(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.000(1)
_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   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          4.008
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                3782
_reflns_number_total             5139
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2jm33998f.txt
_cod_data_source_block           t8s4_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208853