Macrocyclic amphiphiles with 1,8-anthrylene fluorophores: synthesis and attempts toward two-dimensional organization.
Kissel, Patrick; van Heijst, Jeroen; Enning, Raoul; Stemmer, Andreas; Schlüter, A Dieter; Sakamoto, Junji; Organic letters 12 (2010) 2778–2781; doi:10.1021/ol100877g

data_1503013
_publ_section_title
;
 Macrocyclic amphiphiles with 1,8-anthrylene fluorophores: synthesis and
 attempts toward two-dimensional organization.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2778
_journal_page_last               2781
_journal_paper_doi               10.1021/ol100877g
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C86 H68 O6'
_chemical_formula_sum            'C86 H68 O6'
_chemical_formula_weight         1197.484
_chemical_properties_physical    'photo-sensitive, air-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                82.9872(14)
_cell_angle_beta                 89.1283(12)
_cell_angle_gamma                83.934(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4008(4)
_cell_length_b                   13.3756(5)
_cell_length_c                   21.1753(8)
_cell_measurement_reflns_used    73992
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.425
_cell_volume                     3187.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.08422
_diffrn_orient_matrix_UB_12      0.01220
_diffrn_orient_matrix_UB_13      -0.02322
_diffrn_orient_matrix_UB_21      -0.02529
_diffrn_orient_matrix_UB_22      0.06613
_diffrn_orient_matrix_UB_23      -0.02690
_diffrn_orient_matrix_UB_31      0.00984
_diffrn_orient_matrix_UB_32      0.01508
_diffrn_orient_matrix_UB_33      0.04404
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18832
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.95
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264.0
_exptl_crystal_recrystallization_method
'Slow diffusion of Water into a 1,4-Dioxane solution of the compound'
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_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          0.1884
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                6767
_reflns_number_total             11030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol100877g_si_002.cif
_cod_data_source_block           publication_text
_cod_database_code               1503013