Control of local structures and photophysical properties of zinc porphyrin-based supramolecular assemblies structurally organized by regioselective ligand coordination.
Sakuma, Takao; Sakai, Hayato; Araki, Yasuyuki; Wada, Takehiko; Hasobe, Taku; Physical chemistry chemical physics : PCCP 18 (2016) 5453–5463; doi:10.1039/c5cp07110k

data_7223984
_publ_section_title
;
 Control of local structures and photophysical properties of zinc
 porphyrin-based supramolecular assemblies structurally organized by
 regioselective ligand coordination.
;
_journal_issue                   7
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5453
_journal_page_last               5463
_journal_paper_doi               10.1039/c5cp07110k
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C60 H24 N8 O8 Zn3'
_chemical_formula_sum            'C60 H24 N8 O8 Zn3'
_chemical_formula_weight         1181.04
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-08-04 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.679(3)
_cell_length_b                   16.679(3)
_cell_length_c                   17.674(3)
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    103
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.36
_cell_volume                     4916.7(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34462
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1188.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         2.280
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1536P)^2^+8.9878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                1190
_reflns_number_total             1312
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5cp07110k2.cif
_cod_data_source_block           ZnTCPP-DABCO
_cod_depositor_comments          'Adding full bibliography for 7223984.cif.'
_cod_original_cell_volume        4916.9(13)
_cod_database_code               7223984