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_1517095
_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 H68 F2 N4 S8 Si'
_chemical_formula_weight         1215.79
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
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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
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_cell_angle_alpha                80.585(10)
_cell_angle_beta                 78.642(9)
_cell_angle_gamma                87.741(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2916(12)
_cell_length_b                   14.916(2)
_cell_length_c                   22.551(3)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.46
_cell_volume                     3022.9(7)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2013/5 beta'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.650
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.790
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9459
_diffrn_reflns_point_group_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        21.840
_diffrn_reflns_theta_max         21.836
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     866
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.1308
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+46.3665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3161
_refine_ls_wR_factor_ref         0.3480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6219
_reflns_number_total             9459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp506172a_si_007.cif
_cod_data_source_block           t2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517090--1517095.cif.
;
_cod_database_code               1517095
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
_shelx_res_checksum              25727
_shelx_hkl_checksum              51240