Single Crystal X-ray, AFM, NEXAFS, and OFET Studies on Angular Polycyclic Aromatic Silyl-Capped 7,14-Bis(ethynyl)dibenzo[b,def]chrysenes
Burke, Kerry B.; Shu, Ying; Kemppinen, Peter; Singh, Birendra; Bown, Mark; Liaw, Irving I.; Williamson, Rachel M.; Thomsen, Lars; Dastoor, Paul; Belcher, Warwick; Forsyth, Craig; Winzenberg, Kevin N.; Collis, Gavin E.; Crystal Growth & Design 12 (2012) 725–; doi:10.1021/cg201020w

data_4502873
_publ_section_title
;
 Single Crystal X-ray, AFM, NEXAFS, and OFET Studies on Angular Polycyclic
 Aromatic Silyl-Capped 7,14-Bis(ethynyl)dibenzo[b,def]chrysenes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              725
_journal_paper_doi               10.1021/cg201020w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C40 H42 Si2'
_chemical_formula_sum            'C40 H42 Si2'
_chemical_formula_weight         578.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 97.521(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4638(18)
_cell_length_b                   13.389(2)
_cell_length_c                   13.149(3)
_cell_measurement_reflns_used    4149
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.17
_cell_volume                     1651.8(5)
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_collection       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11769
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0645P)^2^+0.3272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                2943
_reflns_number_total             3734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201020w_si_001.cif
_cod_data_source_block           a4_10m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4502873