Coordination-Driven Self Assembly of a Brilliantly Fluorescent Rhomboid Cavitand Composed of Bodipy-Dye Subunits
Antonia Kaloudi-Chantzea; Nikolaos Karakostas; Catherine P. Raptopoulou; Vassilis Psycharis; Emmanuel Saridakis; Jan Griebel; Ralf Hermann; George Pistolis; Journal of the American Chemical Society 132 (2010) 16327–16329; doi:10.1021/ja1064679

data_4103537
_publ_section_title
;
 Coordination-Driven Self Assembly of a Brilliantly Fluorescent Rhomboid
 Cavitand Composed of Bodipy-Dye Subunits
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16327
_journal_page_last               16329
_journal_paper_doi               10.1021/ja1064679
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C130 H143.2 B2 F12 N8 O16.6 P4 Pt2 S4'
_chemical_formula_weight         2975.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.2680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6804(3)
_cell_length_b                   30.5202(5)
_cell_length_c                   27.2342(4)
_cell_measurement_reflns_used    90613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      6.63
_cell_volume                     16042.9(4)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            111743
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.63
_exptl_absorpt_coefficient_mu    4.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            fuxia
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6040
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         13298
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0554
_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^)+(0.1144P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                10314
_reflns_number_total             13298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1064679_si_002.cif
_cod_data_source_block           pist3
_cod_original_formula_sum        'C130 H143.20 B2 F12 N8 O16.60 P4 Pt2 S4'
_cod_database_code               4103537