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_4101501
_publ_section_title
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 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_moiety         'C376 H324 N47 O16 Zn6'
_chemical_formula_sum            'C376 H324 N47 O16 Zn6'
_chemical_formula_weight         6149.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.8553(7)
_cell_length_b                   22.8553(7)
_cell_length_c                   60.016(4)
_cell_measurement_reflns_used    6562
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.47
_cell_volume                     27150(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      120(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.1668
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            52174
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.8391
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9651
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         13839
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1772P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3300
_reflns_number_gt                5329
_reflns_number_total             13839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0611137si20060223_025511.cif
_cod_data_source_block           pyimznp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101501