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_1515472
_publ_section_title
;
 A \b-to-\b 2,5-thienylene-bridged cyclic porphyrin tetramer: its rational
 synthesis and 1&#x2009;:&#x2009;2 binding mode with C60
;
_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 H288 N16 S4 Zn4'
_chemical_formula_sum            'C264 H288 N16 S4 Zn4'
_chemical_formula_weight         4074.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.392(14)
_cell_length_b                   41.392(14)
_cell_length_c                   22.518(7)
_cell_measurement_reflns_used    8178
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.20
_cell_volume                     38580(2)
_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     0.71069
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_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87359
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8672
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.251
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.82(3)
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14251
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.2196
_refine_ls_R_factor_gt           0.0860
_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^)+(0.1357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                3699
_reflns_number_total             14251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00605j.txt
_cod_data_source_block           90810so
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        38580(22)
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               1515472