High mobility organic single crystal transistors based on soluble triisopropylsilylethynyl anthracene derivatives
Chung, Dae Sung; Park, Jong Won; Park, Jong-Hwa; Moon, Dohyun; Kim, Ghyung Hwa; Lee, Heung-Soo; Lee, Dong Hoon; Shim, Hong-Ku; Kwon, Soon-Ki; Park, Chan Eon; Journal of Materials Chemistry 20 (2010) 524–; doi:10.1039/b910226d

data_7211559
_publ_section_title
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 High mobility organic single crystal transistors based on soluble
 triisopropylsilylethynyl anthracene derivatives
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              524
_journal_paper_doi               10.1039/b910226d
_journal_volume                  20
_journal_year                    2010
_chemical_formula_moiety         'C28 H31 Si'
_chemical_formula_sum            'C56 H62 Si2'
_chemical_formula_weight         791.24
_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                78.37(3)
_cell_angle_beta                 88.17(3)
_cell_angle_gamma                85.10(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1903(16)
_cell_length_b                   11.438(2)
_cell_length_c                   12.144(2)
_cell_measurement_reflns_used    20220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.85
_cell_measurement_theta_min      1.92
_cell_volume                     1110.1(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program (v1.96)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5557
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2971
_reflns_number_total             3408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910226d.txt
_cod_data_source_block           NA
_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               7211559