Solid-state assemblies and optical properties of conjugated oligomers combining fluorene and thiophene units
Mathieu Surin; Prashant Sonar; Andrew C. Grimsdale; Klaus Müllen; Steven De Feyter; Satoshi Habuchi; Stefano Sarzi; Els Braeken; An Ver Heyen; Mark Van der Auweraer; Frans C. De Schryver; Massimiliano Cavallini; Jean-François Moulin; Fabio Biscarini; Cristina Femoni; Roberto Lazzaroni; Philippe Leclère; Journal of Materials Chemistry 17 (2007) 728–; doi:10.1039/b610132a

data_7202472
_publ_section_title
;
 Solid-state assemblies and optical properties of conjugated oligomers
 combining fluorene and thiophene units
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              728
_journal_paper_doi               10.1039/b610132a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C70 H88 S3'
_chemical_formula_weight         1025.58
_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                83.439(7)
_cell_angle_beta                 66.224(7)
_cell_angle_gamma                89.876(6)
_cell_formula_units_Z            4
_cell_length_a                   17.432(6)
_cell_length_b                   18.687(6)
_cell_length_c                   21.199(7)
_cell_measurement_reflns_used    6180
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.215
_cell_measurement_theta_min      2.247
_cell_volume                     6271(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.2317
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44603
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         21809
_refine_ls_number_restraints     912
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.2555
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                6722
_reflns_number_total             21809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610132a.txt
_cod_data_source_block           p1b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202472