The effect of hexyl side chains on molecular conformations, crystal packing, and charge transport of oligothiophenes
Benjamin P. Cherniawski; Steven A. Lopez; Edmund K. Burnett; Ilhan Yavuz; Lei Zhang; Sean R. Parkin; Kendall N. Houk; Alejandro L. Briseno; Journal of Materials Chemistry C 5 (2017) 582–588; doi:10.1039/C6TC04612F

data_7235155
_publ_section_title
;
 The effect of hexyl side chains on molecular conformations, crystal
 packing, and charge transport of oligothiophenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              582
_journal_page_last               588
_journal_paper_doi               10.1039/C6TC04612F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C52 H62 S8'
_chemical_formula_sum            'C52 H62 S8'
_chemical_formula_weight         943.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.465(4)
_cell_angle_beta                 94.335(4)
_cell_angle_gamma                93.072(4)
_cell_formula_units_Z            2
_cell_length_a                   5.2285(3)
_cell_length_b                   21.9986(15)
_cell_length_c                   22.2284(14)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.80
_cell_measurement_theta_min      2.43
_cell_volume                     2379.7(3)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2014/7</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32315
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.477
_diffrn_reflns_theta_max         67.477
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       'wedge-shaped shard'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_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     627
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+15.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2340
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6216
_reflns_number_total             8154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-582.cif
_cod_data_source_block           x14067
_cod_database_code               7235155
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.896
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              55694
_shelx_hkl_checksum              74902