Soluble porphyrin donors for small molecule bulk heterojunction solar cells
Hatano, Junichi; Obata, Naoki; Yamaguchi, Shigeru; Yasuda, Takeshi; Matsuo, Yutaka; Journal of Materials Chemistry 22 (2012) 19258–; doi:10.1039/c2jm33956k

data_7238548
_publ_section_title
;
 Soluble porphyrin donors for small molecule bulk heterojunction solar
 cells
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              19258
_journal_paper_doi               10.1039/c2jm33956k
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C60 H68 Mg N4 O2 Si2'
_chemical_formula_weight         957.67
_chemical_name_common            MgTIPSTEP-Ph
_chemical_name_systematic
;
DiphenylethynylBistriisopropylsilylethynelPorphyrinMg
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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-97
_cell_angle_alpha                102.6540(10)
_cell_angle_beta                 98.9910(10)
_cell_angle_gamma                95.3040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7018(2)
_cell_length_b                   16.4164(3)
_cell_length_c                   16.4397(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2759.28(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17882
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.036
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0020(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   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.2162
_refine_ls_R_factor_gt           0.1206
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3153
_refine_ls_wR_factor_ref         0.4209
_reflns_number_gt                3561
_reflns_number_total             9738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm33956k.txt
_cod_data_source_block           PhMgPor
_cod_database_code               7238548