A β-to-β 2,5-thienylene-bridged cyclic porphyrin tetramer: its rational synthesis and 1 : 2 binding mode with C60
Song, Jianxin; Aratani, Naoki; Shinokubo, Hiroshi; Osuka, Atsuhiro; Chemical Science 2 (2011) 748–; doi:10.1039/c0sc00605j

data_1515471
_publ_section_title
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 A \b-to-\b 2,5-thienylene-bridged cyclic porphyrin tetramer: its rational
 synthesis and 1&#x2009;:&#x2009;2 binding mode with C60
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_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              748
_journal_paper_doi               10.1039/c0sc00605j
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C264 H282 N16 Ni4 S4, 3(C60), 4(C6 H4 Cl2) '
_chemical_formula_sum            'C468 H298 Cl8 N16 Ni4 S4'
_chemical_formula_weight         6791.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.466(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.617(4)
_cell_length_b                   71.860(12)
_cell_length_c                   26.909(5)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      2.25
_cell_volume                     49489(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.1540
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -79
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113582
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.9271
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2999
_refine_ls_number_reflns         36533
_refine_ls_number_restraints     3447
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2915
_refine_ls_wR_factor_ref         0.3194
_reflns_number_gt                16605
_reflns_number_total             36533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00605j.txt
_cod_data_source_block           00115so
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        49490(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515471