High fidelity self-sorting assembling of meso-cinchomeronimide appended meso-meso linked Zn(II) diporphyrins.
Kamada, Taisuke; Aratani, Naoki; Ikeda, Toshiaki; Shibata, Naoki; Higuchi, Yoshiki; Wakamiya, Atsushi; Yamaguchi, Shigehiro; Kim, Kil Suk; Yoon, Zin Seok; Kim, Dongho; Osuka, Atsuhiro; Journal of the American Chemical Society 128 (2006) 7670–7678; doi:10.1021/ja0611137

data_4101502
_publ_section_title
;
 High fidelity self-sorting assembling of meso-cinchomeronimide
 appended meso-meso linked Zn(II) diporphyrins.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7670
_journal_page_last               7678
_journal_paper_doi               10.1021/ja0611137
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C522 H722 N60 O20 Zn10'
_chemical_formula_weight         8811.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.06(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.95(3)
_cell_length_b                   54.46(5)
_cell_length_c                   30.26(3)
_cell_measurement_temperature    293(2)
_cell_volume                     46062(79)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            'ADSC Quantum 210'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_method       'Profile fitting'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56692
_diffrn_reflns_theta_full        18.41
_diffrn_reflns_theta_max         18.41
_diffrn_reflns_theta_min         1.72
_diffrn_source_type              'SPring-8 BL44B2'
_exptl_absorpt_coefficient_mu    0.290
_exptl_crystal_density_diffrn    0.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9468
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.225(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.415
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4246
_refine_ls_number_reflns         56692
_refine_ls_number_restraints     6191
_refine_ls_restrained_S_all      2.356
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          2.608
_refine_ls_shift/su_mean         0.123
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3123
_refine_ls_wR_factor_ref         0.3186
_reflns_number_gt                44571
_reflns_number_total             56692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0611137si20060409_104216.cif
_cod_data_source_block           cid-a
_cod_database_code               4101502