A charge transfer-type fluorescent molecular sensor that ?lights up? in the visible upon hydrogen bond-assisted complexation of anionsElectronic Supplementary Information (ESI) available: details on synthesis, X-ray structure analysis, NMR and competition studies. See http://www.rsc.org/suppdata/cc/b4/b405207b/
Kovalchuk, Anton; Bricks, Julia L.; Reck, G�nter; Rurack, Knut; Schulz, Burkhard; Szumna, Agnieszka; Wei�hoff, Hardy; Chemical Communications  (2004) 1946–1947; doi:10.1039/b405207b

data_7110329
_publ_section_title
;
 A charge transfer-type fluorescent molecular sensor that ?lights up? in
 the visible upon hydrogen bond-assisted complexation of anionsElectronic
 Supplementary Information (ESI) available: details on synthesis, X-ray
 structure analysis, NMR and competition studies. See
 http://www.rsc.org/suppdata/cc/b4/b405207b/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1946
_journal_page_last               1947
_journal_paper_doi               10.1039/b405207b
_journal_year                    2004
_chemical_formula_moiety         'C41 H35 N7 O2 S2 x C2 H6 O S x 2.5(C4 H8 O)'
_chemical_formula_sum            'C53 H61 N7 O5.5 S3'
_chemical_formula_weight         980.27
_chemical_name_common
;
N,N'-bis(4-((E)-2-(6-(dimethylamino)-1,3-benzothiazol-2-yl)
vinyl)phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide
tetrahydrofuran?
;
_chemical_name_systematic
;
N,N'-bis(4-{(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]
vinyl}phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide
tetrahydrofuran?
;
_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
_cell_angle_alpha                99.094(14)
_cell_angle_beta                 97.226(14)
_cell_angle_gamma                107.448(17)
_cell_formula_units_Z            2
_cell_length_a                   8.5978(16)
_cell_length_b                   12.400(2)
_cell_length_c                   26.453(4)
_cell_measurement_reflns_used    45217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.7
_cell_volume                     2611.4(8)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'KUMA CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'CELLGRAF (Reck, Walther, Kretschmer)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1024
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'KM4CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.1422
_diffrn_reflns_av_sigmaI/netI    0.2466
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30482
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.17
_diffrn_standards_interval_count '50 frame'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2976
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.3387
_reflns_number_gt                1624
_reflns_number_total             7217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405207bsup1.cif
_cod_data_source_block           dmsorev
_cod_original_cell_volume        2611.3(8)
_cod_original_formula_sum        'C53 H61 N7 O5.50 S3'
_cod_database_code               7110329