Efficient supramolecular synthesis of a robust circular light-harvesting Bodipy-dye based array
Antonia Kaloudi-Chantzea; Nikolaos Karakostas; Florian Pitterl; Catherine P. Raptopoulou; Nikos Glezos; George Pistolis; Chem.Commun. 48 (2012) 12213–; doi:10.1039/c2cc36825k

data_7108675
_publ_section_title
;
 Efficient supramolecular synthesis of a robust circular light-harvesting
 Bodipy-dye based array
;
_journal_name_full               Chem.Commun.
_journal_page_first              12213
_journal_paper_doi               10.1039/c2cc36825k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'(C106 H93 B1 I2 N2 P4 Pt2), 2.6(C7 H8), 0.5(H2 O1)'
_chemical_formula_sum            'C124.2 H114.8 B I2 N2 O0.5 P4 Pt2'
_chemical_formula_weight         2422.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 96.7350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6006(4)
_cell_length_b                   16.7246(3)
_cell_length_c                   35.9977(7)
_cell_measurement_reflns_used    56383
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      72.07
_cell_measurement_theta_min      6.71
_cell_volume                     11719.1(4)
_computing_cell_refinement       'Crystalclear, Rigaku MSC, 2005'
_computing_data_collection       'Crystalclear, Rigaku MSC, 2005'
_computing_data_reduction        'Crystalclear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond version 3.2'
_computing_publication_material
'CIF FORMAT - Hall, S. R., Allen, F. H. & Brown, I. D. (1991) Acta Cryst. A47, 655-685'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            67068
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.74
_exptl_absorpt_coefficient_mu    9.403
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Crystalclear, Rigaku MSC, 2005'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         19045
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+15.7112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                15566
_reflns_number_total             19045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36825k.txt
_cod_data_source_block           pi001
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C124.20 H114.80 B I2 N2 O0.50 P4 Pt2'
_cod_database_code               7108675