Substituent effects in magnesium tetraethynylporphyrin with two diketopyrrolopyrrole units for bulk heterojunction organic solar cells
Ogumi, Keisuke; Nakagawa, Takafumi; Okada, Hiroshi; Sakai, Ryohei; Wang, Huan; Matsuo, Yutaka; Journal of Materials Chemistry A 5 (2017) 23067–; doi:10.1039/C7TA07576F

data_7236653
_publ_section_title
;
 Substituent effects in magnesium tetraethynylporphyrin with two
 diketopyrrolopyrrole units for bulk heterojunction organic solar cells
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              23067
_journal_paper_doi               10.1039/C7TA07576F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C63 H65 Mg N5 Si2'
_chemical_formula_weight         972.69
_chemical_name_common            TIPSTEP-Mg-Ph-Pyridine
_chemical_name_systematic        TIPSTEP-Mg-Ph-Pyridine
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2017-08-16 deposited with the CCDC.
2017-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.9771(7)
_cell_angle_beta                 100.6926(7)
_cell_angle_gamma                102.9959(7)
_cell_formula_units_Z            4
_cell_length_a                   16.4994(3)
_cell_length_b                   17.8761(3)
_cell_length_c                   19.4470(4)
_cell_measurement_reflns_used    20592
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.27
_cell_volume                     5481.48(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ?w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64229
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9040
_exptl_absorpt_correction_T_min  0.8204
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1367
_refine_ls_number_reflns         19674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?s^2^(Fo^2^)+(0.1248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                10561
_reflns_number_total             19674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta07576f3.cif
_cod_data_source_block           ydkr
_cod_database_code               7236653