Asymmetric pyrene derivatives for organic field-effect transistors
Lukas Zophel; Dirk Beckmann; Volker Enkelmann; Dennis Chercka; Ralph Rieger; Klaus Mullen; Chem.Commun. 47 (2011) 6960–; doi:10.1039/c1cc11827g

data_7106520
_publ_section_title
;
 Asymmetric pyrene derivatives for organic field-effect transistors
;
_journal_name_full               Chem.Commun.
_journal_page_first              6960
_journal_paper_doi               10.1039/c1cc11827g
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H12 Br2 O2'
_chemical_formula_sum            'C18 H12 Br2 O2'
_chemical_formula_weight         420.10
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-02-09
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 93.489(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1977(2)
_cell_length_b                   18.0487(9)
_cell_length_c                   9.8546(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     745.23(6)
_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    'CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.056
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8472
_diffrn_reflns_theta_full        30.003
_diffrn_reflns_theta_max         30.003
_diffrn_reflns_theta_min         3.970
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.442
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details 'Flack (1983), 1739 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.003(19)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0493
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001942
_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:
3.56 -0.323 2.42
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0750
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0654
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              23
_reflns_limit_k_min              -25
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3383
_reflns_number_total             3959
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c1cc11827g.txt
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               7106520