Hexathienocoronenes: Synthesis and Self-Organization
Long Chen; Sreenivasa R. Puniredd; Yuan-Zhi Tan; Martin Baumgarten; Ute Zschieschang; Volker Enkelmann; Wojciech Pisula; Xinliang Feng; Hagen Klauk; Klaus Müllen; Journal of the American Chemical Society 134 (2012) 17869–17872; doi:10.1021/ja3082395

data_4118853
_publ_contact_author_address
; 

 Max-Planck-Institute for Polymer Research 

 Ackermannweg 10 

 D-55021 Mainz 

 Germany 

;
_publ_contact_author_email       ve@mpip-mainz.mpg.de
_publ_contact_author_fax         '+49 379100'
_publ_contact_author_name        'Volker Enkelmann'
_publ_contact_author_phone       '+49 379133'
_publ_section_title
;
 Hexathienocoronenes: Synthesis and Self-Organization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17869
_journal_page_last               17872
_journal_paper_doi               10.1021/ja3082395
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C60 H60 S6'
_chemical_formula_sum            'C60 H60 S6'
_chemical_formula_weight         973.53
_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
_audit_creation_date             11-12-13
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                61.552(3)
_cell_angle_beta                 70.858(3)
_cell_angle_gamma                74.447(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8948(9)
_cell_length_b                   14.4076(8)
_cell_length_c                   14.5193(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2392.3(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21994
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         27.224
_diffrn_reflns_theta_min         2.523
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001253
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 

 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 

 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 

 Method = Robust Weighting (Prince, 1982) 

 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 

 A~i~ are: 

 3.07 -1.27 2.00 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0822
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0643
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6277
_reflns_number_total             10316
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            ja3082395_si_002_2.cif
_cod_data_source_block           1b-toluene-CCDC876942
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4118853