Twisted, Two-Faced Porphyrins as Hosts for Bispyridyl Fullerenes: Construction and Photophysical Properties
Xie, Yongshu; Hill, Jonathan P.; Schumacher, Amy Lea; Sandanayaka, Atula S. D.; Araki, Yasuyuki; Karr, Paul A.; Labuta, Jan; D’Souza, Francis; Ito, Osamu; Anson, Christopher E.; Powell, Annie K.; Ariga, Katsuhiko; Journal of Physical Chemistry C 112 (2008) 10559–; doi:10.1021/jp8028209

data_1504404
_publ_section_title
;
 Twisted, Two-Faced Porphyrins as Hosts for Bispyridyl Fullerenes:
 Construction and Photophysical Properties
;
_journal_issue                   28
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              10559
_journal_paper_doi               10.1021/jp8028209
_journal_volume                  112
_journal_year                    2008
_chemical_formula_sum            'C125 H139 Br4 N4 O4'
_chemical_formula_weight         2081.04
_chemical_name_common
N21,N22,N23,N24-Tetrakis(4-bromobenzyl)-5,10,15,20-tetrakis(3,5-di-t-butyl-4-oxocyclohexadien-2,5-ylidene)porphyrinogen
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.401(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3983(16)
_cell_length_b                   31.037(2)
_cell_length_c                   22.388(2)
_cell_measurement_reflns_used    23056
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      1.59
_cell_volume                     11128.6(17)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1614
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67404
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
P. van der Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194
;
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         21792
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1328
_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^)+(0.1725P)^2^+17.5260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2829
_refine_ls_wR_factor_ref         0.3165
_reflns_number_gt                12188
_reflns_number_total             21792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp8028209-file004.cif
_cod_data_source_block           joxtcs
_cod_original_cell_volume        11128.4(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1504404