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_7236117
_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(2,4,6-trifluorophenoxy) silicon phthalocyanine'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
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_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      63.33
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_computing_cell_refinement       APEX2
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_diffrn_ambient_temperature      147(2)
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_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_number            9308
_diffrn_reflns_point_group_measured_fraction_full 0.941
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.292
_diffrn_reflns_theta_min         4.473
_diffrn_source                   'Bruker ImuS with multi-layer optics'
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_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            blue
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_exptl_crystal_description       plate
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_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+2.0568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1988
_reflns_number_total             2847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta07173a2.cif
_cod_data_source_block           d1459_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236117
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-4
_shelx_res_checksum              26839
_shelx_hkl_checksum              50783