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_1517093
_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 H72 F2 N4 S8 Si'
_chemical_formula_weight         1219.82
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 1'
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_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-2012
_cell_angle_alpha                108.413(5)
_cell_angle_beta                 100.019(6)
_cell_angle_gamma                95.249(5)
_cell_formula_units_Z            2
_cell_length_a                   8.808(3)
_cell_length_b                   16.279(6)
_cell_length_c                   22.976(9)
_cell_measurement_reflns_used    5477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.92
_cell_volume                     3040.1(19)
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_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'Bruker SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20938
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.920
_diffrn_source                   'ALS station 11.3.1'
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2012/1 Bruker AXS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         8216
_refine_ls_number_restraints     524
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+1.6690P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5512
_reflns_number_total             8216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp506172a_si_006.cif
_cod_data_source_block           t2
_cod_depositor_comments
'Adding full bibliography for 1517090--1517095.cif.'
_cod_database_code               1517093
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2012-6
_shelx_res_checksum              49738
_shelx_hkl_checksum              69120