Self-Assembly of Fluorescent Inclusion Complexes in Competitive Media Including the Interior of Living Cells
Jeremiah J. Gassensmith; Easwaran Arunkumar; Lorna Barr; Jeffrey M. Baumes; Kristy M. DiVittorio; James R. Johnson; Bruce C. Noll; Bradley D. Smith; Journal of the American Chemical Society 129 (2007) 15054–15059; doi:10.1021/ja075567v

data_4110257
_publ_section_title
;
 Self-Assembly of Fluorescent Inclusion Complexes in Competitive Media
 Including the Interior of Living Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15054
_journal_page_last               15059
_journal_paper_doi               10.1021/ja075567v
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C46 H34 N6 O4, C20 H20 N2 O2, 6(C H Cl3)'
_chemical_formula_sum            'C72 H60 Cl18 N8 O6'
_chemical_formula_weight         1771.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.169(2)
_cell_angle_beta                 90.708(2)
_cell_angle_gamma                105.057(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5116(3)
_cell_length_b                   13.4898(4)
_cell_length_c                   13.9436(4)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.250
_cell_measurement_theta_min      4.954
_cell_volume                     1845.13(10)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker d8-APEX II CCD diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53541
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.51
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G. M. (2004) SADABS University of G\"ottingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       plate
_exptl_crystal_F_000             902
_exptl_crystal_recrystallization_method
'Sample was dissolved in chloroform with slow diffusion of hexanes'
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.138
_platon_squeeze_details
;
;
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         12262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0560
_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^)+(0.1005P)^2^+0.0756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                8864
_reflns_number_total             12262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075567vsi20070803_031222.cif
_cod_data_source_block           jjg02
_cod_original_cell_volume        1845.13(9)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4110257