Fullerene C60 exhibiting a strong intermolecular interaction in a cocrystallite with C4 symmetrical cobalt tetrakis(di-tert-butylphenyl)porphyrin
Ishii, Tomohiko; Kanehama, Ryo; Aizawa, Naoko; Yamashita, Masahiro; Matsuzaka, Hiroyuki; Sugiura, Ken-ichi; Miyasaka, Hitoshi; Kodama, Takeshi; Kikuchi, Kouichi; Ikemoto, Isao; Tanaka, Hisaaki; Marumoto, Kazuhiro; Kuroda, Shin-Ichi; Journal of the Chemical Society, Dalton Transactions  (2001) 2975–; doi:10.1039/b104514h

data_7010849
_publ_section_title
;
 Fullerene C60 exhibiting a strong intermolecular interaction in a
 cocrystallite with C4 symmetrical cobalt
 tetrakis(di-tert-butylphenyl)porphyrin
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2975
_journal_paper_doi               10.1039/b104514h
_journal_year                    2001
_chemical_formula_sum            'C136 H92 Co N4'
_chemical_formula_weight         1841.18
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      79
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_audit_creation_date             'Fri Apr  6 15:51:25 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.9711(4)
_cell_length_b                   19.9711(4)
_cell_length_c                   11.9970(2)
_cell_measurement_reflns_used    33349
_cell_measurement_temperature    83.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.0
_cell_volume                     4784.94(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22984
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_Flack   0.56(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     342
_refine_ls_number_reflns         1963
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0899
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1963
_reflns_number_total             2875
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b104514h.txt
_cod_data_source_block           001213_
_cod_original_cell_volume        4784.9(1)
_cod_original_formula_sum        'C136 H92 Co N4 '
_cod_database_code               7010849