A survey of electron-deficient pentacenes as acceptors in polymer bulk heterojunction solar cells
Shu, Ying; Lim, Yee-Fun; Li, Zhong; Purushothaman, Balaji; Hallani, Rawad; Kim, Jo Eun; Parkin, Sean R.; Malliaras, George G.; Anthony, John E.; Chemical Science 2 (2011) 363–; doi:10.1039/c0sc00433b

data_1515431
_publ_section_title
;
 A survey of electron-deficient pentacenes as acceptors in polymer bulk
 heterojunction solar cells
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              363
_journal_paper_doi               10.1039/c0sc00433b
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C45 H53 F3 Si2'
_chemical_formula_sum            'C45 H53 F3 Si2'
_chemical_formula_weight         707.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6256(4)
_cell_length_b                   28.5329(7)
_cell_length_c                   10.5392(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.10
_cell_volume                     4008.26(19)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX-97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52027
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7186
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0878
_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^)+(0.0760P)^2^+9.6991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                5161
_reflns_number_total             7186
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0sc00433b.txt
_cod_data_source_block           x09057s
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1515431