Nanoscale spherical architectures fabricated by metal coordination of multiple dipyrrin moieties.
Maeda, Hiromitsu; Hasegawa, Masahiro; Hashimoto, Takashi; Kakimoto, Takuya; Nishio, Satoru; Nakanishi, Takashi; Journal of the American Chemical Society 128 (2006) 10024–10025; doi:10.1021/ja0637301

data_4101563
_publ_section_title
;
 Nanoscale spherical architectures fabricated by metal coordination of
 multiple dipyrrin moieties.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10024
_journal_page_last               10025
_journal_paper_doi               10.1021/ja0637301
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '2(C46 H30 N4 Zn), C4.37 O0.63, C4 O '
_chemical_formula_sum            'C50 H30 N4 O Zn'
_chemical_formula_weight         768.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.536(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2186(17)
_cell_length_b                   22.041(3)
_cell_length_c                   35.814(6)
_cell_measurement_reflns_used    30489
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     8058(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            54701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         14022
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0782
_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^)+(0.0952P)^2^+10.2348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                8153
_reflns_number_total             14022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0637301si20060528_062103.cif
_cod_data_source_block           60520mae
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101563