A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors
Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei; The Journal of Physical Chemistry C 118 (2014) 15610–; doi:10.1021/jp506172a

data_1517090
_publ_section_title
;
 A Combined Experimental and Theoretical Study of Conformational
 Preferences of Molecular Semiconductors
;
_journal_issue                   29
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              15610
_journal_paper_doi               10.1021/jp506172a
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C64 H8 F2 N4 S8 Si'
_chemical_formula_weight         1155.31
_chemical_name_systematic
; 
 ? 
;
_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_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                81.005(9)
_cell_angle_beta                 85.178(9)
_cell_angle_gamma                88.053(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2539(11)
_cell_length_b                   14.9631(19)
_cell_length_c                   22.219(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3027.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16271
_diffrn_reflns_theta_full        21.23
_diffrn_reflns_theta_max         21.23
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9069
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         5158
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.1361
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3409
_refine_ls_wR_factor_ref         0.3698
_reflns_number_gt                3410
_reflns_number_total             5158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp506172a_si_005.cif
_cod_data_source_block           t1
_cod_depositor_comments
'Adding full bibliography for 1517090--1517095.cif.'
_cod_original_cell_volume        3027.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517090