Increased carrier mobility in end-functionalized oligosilanes
Surampudi, S.; Yeh, M.-L.; Siegler, M. A.; Hardigree, J. F. Martinez; Kasl, T. A.; Katz, H. E.; Klausen, R. S.; Chem. Sci. 6 (2015) 1905–; doi:10.1039/C4SC03274H

data_1518529
_publ_section_title
;
 Increased carrier mobility in end-functionalized oligosilanes
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1905
_journal_paper_doi               10.1039/C4SC03274H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C34 H52 N2 O4 Si6'
_chemical_formula_sum            'C34 H52 N2 O4 Si6'
_chemical_formula_weight         721.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_audit_update_record
;
2014-10-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                82.751(3)
_cell_angle_beta                 87.339(2)
_cell_angle_gamma                86.175(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6514(2)
_cell_length_b                   11.8373(4)
_cell_length_c                   20.4256(6)
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.81
_cell_measurement_theta_min      3.76
_cell_volume                     2068.90(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.743
_diffrn_reflns_theta_min         3.771
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       lath
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8119
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.0878P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6072
_reflns_number_total             8119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc03274h2.cif
_cod_data_source_block           Si6C1
_cod_depositor_comments
'Adding full bibliography for 1518526--1518529.cif.'
_cod_database_code               1518529
_shelxl_version_number           2013-2
_shelx_res_checksum              63026
_shelx_hkl_checksum              68303