Functionalized Pentacene: Improved Electronic Properties from Control of Solid-State Order
John E. Anthony; James S. Brooks; David L. Eaton; Sean R. Parkin; Journal of the American Chemical Society 123 (2001) 9482–9483; doi:10.1021/ja0162459

data_4115702
_publ_section_title
;
 Functionalized Pentacene: Improved Electronic Properties from Control of
 Solid-State Order
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9482
_journal_page_last               9483
_journal_paper_doi               10.1021/ja0162459
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C44 H54 Si2'
_chemical_formula_weight         639.05
_chemical_name_common            'Compound 2 '
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 92.713(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.222(3)
_cell_length_b                   18.904(2)
_cell_length_c                   14.555(2)
_cell_measurement_reflns_used    18364
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     7756.5(16)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material
'SHELX97-2 (Sheldrick, 1997) and local procedures'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       'truncated skewed flattened octahedron'
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         .280
_refine_diff_density_min         -.259
_refine_diff_density_rms         .044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     798
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.2255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                4241
_reflns_number_total             6843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0162459_s2_1.cif
_cod_data_source_block           k01060
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4115702