Synthesis, crystal structure, and photodynamics of π-expanded porphyrin-fullerene dyads synthesized by Diels-Alder reaction.
Yamada, Hiroko; Ohkubo, Kei; Kuzuhara, Daiki; Takahashi, Tetsuro; Sandanayaka, Atula S. D.; Okujima, Tetsuo; Ohara, Keishi; Ito, Osamu; Uno, Hidemitsu; Ono, Noboru; Fukuzumi, Shunichi; The journal of physical chemistry. B 114 (2010) 14717–14728; doi:10.1021/jp102966x

data_1502692
_publ_section_title
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 Synthesis, crystal structure, and photodynamics of \p-expanded
 porphyrin-fullerene dyads synthesized by Diels-Alder reaction.
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_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14717
_journal_page_last               14728
_journal_paper_doi               10.1021/jp102966x
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C126 H66 N8 Zn '
_chemical_formula_sum            'C126 H66 N8 Zn'
_chemical_formula_weight         1757.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-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
_cell_angle_alpha                97.4088(7)
_cell_angle_beta                 106.0348(7)
_cell_angle_gamma                103.6070(7)
_cell_formula_units_Z            2
_cell_length_a                   13.8831(3)
_cell_length_b                   17.7009(3)
_cell_length_c                   18.0031(3)
_cell_measurement_reflns_used    32447
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.3
_cell_volume                     4042.63(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47272
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The values above are calculated by using the initial shelxl.hkl and final
shelxl.res files.
;
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         14532
_refine_ls_number_restraints     1427
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                6978
_reflns_number_total             14532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp102966x_si_002.cif
_cod_data_source_block           '__AnthraPorphyrin-C60_Adduct-Zn'
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_formula_sum        'C126 H66 N8 Zn '
_cod_database_code               1502692