The position and frequency of fluorine atoms changes the electron donor/acceptor properties of fluorophenoxy silicon phthalocyanines within organic photovoltaic devices
Lessard, Benoît H.; Grant, Trevor M.; White, Robin; Thibau, Emmanuel; Lu, Zheng-Hong; Bender, Timothy P.; Journal of Materials Chemistry A 3 (2015) 24512–; doi:10.1039/C5TA07173A

data_7236118
_publ_section_title
;
 The position and frequency of fluorine atoms changes the electron
 donor/acceptor properties of fluorophenoxy silicon phthalocyanines within
 organic photovoltaic devices
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              24512
_journal_paper_doi               10.1039/C5TA07173A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C44 H20 F6 N8 O2 Si'
_chemical_formula_sum            'C44 H20 F6 N8 O2 Si'
_chemical_formula_weight         834.77
_chemical_name_systematic
'bis(3,4,5-trifluorophenoxy) silicon phthalocyanine'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-03 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.669(3)
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_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.42
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_cell_volume                     1727.7(2)
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_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker KAPPA APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0237
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11544
_diffrn_reflns_point_group_measured_fraction_full 0.950
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.546
_diffrn_reflns_theta_min         4.930
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 19960'
_exptl_crystal_colour            blue
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0426P)^2^+0.8938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2622
_reflns_number_total             2962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta07173a2.cif
_cod_data_source_block           d1416
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236118
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2013-4
_shelx_res_checksum              47611
_shelx_hkl_checksum              82080