# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2008

data_global

_journal_coden_Cambridge         440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Chun-ying Duan.'
'Cheng He.'
'Jian Wang.'
'Hongmei Wu.'
'Liang Zhao.'

_publ_contact_author_name        'Chun-ying Duan'
_publ_contact_author_email       DUANCY@NJU.EDU.CN

_publ_section_title              
;
Dansyl-based fluorescent chemosensors for selective
responses of Cr(III)
;

# Attachment 'B815207A.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 706606'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 N4 O5 S'
_chemical_formula_weight         520.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1434(18)
_cell_length_b                   10.1853(19)
_cell_length_c                   14.427(3)
_cell_angle_alpha                94.337(9)
_cell_angle_beta                 108.283(8)
_cell_angle_gamma                111.195(8)
_cell_volume                     1289.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       bolck
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9348
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            6726
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4445
_reflns_number_gt                3566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.4402P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4445
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67663(7) 0.32289(7) 0.31885(4) 0.0474(2) Uani 1 1 d . . .
O1 O 0.8007(2) 0.3238(2) 0.29204(14) 0.0625(5) Uani 1 1 d . . .
O2 O 0.6940(2) 0.3340(2) 0.42171(12) 0.0626(5) Uani 1 1 d . . .
O3 O 0.07816(17) 0.62304(18) 0.19842(11) 0.0452(4) Uani 1 1 d . . .
O4 O -0.1576(3) 0.8299(3) 0.28695(14) 0.0732(6) Uani 1 1 d . . .
H4A H -0.1807 0.7461 0.2614 0.110 Uiso 1 1 calc R . .
N1 N 0.0931(3) -0.1492(3) -0.05236(19) 0.0679(7) Uani 1 1 d . . .
N2 N 0.6443(2) 0.4584(2) 0.28258(15) 0.0436(5) Uani 1 1 d . . .
H2B H 0.7064 0.5143 0.2590 0.052 Uiso 1 1 calc R . .
N3 N 0.1388(2) 0.6469(2) 0.36460(14) 0.0449(5) Uani 1 1 d . . .
H3A H 0.1918 0.6339 0.4198 0.054 Uiso 1 1 calc R . .
N4 N 0.0313(2) 0.7013(2) 0.36177(14) 0.0429(5) Uani 1 1 d . . .
C5 C 0.2371(3) -0.0307(3) -0.00904(19) 0.0521(6) Uani 1 1 d . . .
C6 C 0.3104(3) 0.0488(3) -0.0635(2) 0.0622(7) Uani 1 1 d . . .
H6A H 0.2654 0.0261 -0.1328 0.075 Uiso 1 1 calc R . .
C7 C 0.4531(4) 0.1649(3) -0.0165(2) 0.0615(7) Uani 1 1 d . . .
H7A H 0.5017 0.2153 -0.0558 0.074 Uiso 1 1 calc R . .
C8 C 0.5221(3) 0.2056(3) 0.08468(18) 0.0497(6) Uani 1 1 d . . .
H8A H 0.6164 0.2830 0.1140 0.060 Uiso 1 1 calc R . .
C9 C 0.4488(3) 0.1290(2) 0.14469(17) 0.0418(5) Uani 1 1 d . . .
C1 C 0.5091(3) 0.1666(3) 0.25139(17) 0.0443(6) Uani 1 1 d . . .
C2 C 0.4351(3) 0.0870(3) 0.3063(2) 0.0566(7) Uani 1 1 d . . .
H2C H 0.4778 0.1119 0.3757 0.068 Uiso 1 1 calc R . .
C3 C 0.2969(4) -0.0307(3) 0.2591(2) 0.0692(8) Uani 1 1 d . . .
H3B H 0.2481 -0.0848 0.2970 0.083 Uiso 1 1 calc R . .
C4 C 0.2331(4) -0.0666(3) 0.1584(2) 0.0619(7) Uani 1 1 d . . .
H4B H 0.1385 -0.1432 0.1279 0.074 Uiso 1 1 calc R . .
C10 C 0.3063(3) 0.0089(3) 0.09810(19) 0.0462(6) Uani 1 1 d . . .
C11 C 0.0951(4) -0.2902(3) -0.0502(3) 0.0808(10) Uani 1 1 d . . .
H11A H 0.1563 -0.2907 0.0157 0.121 Uiso 1 1 calc R . .
H11B H 0.1370 -0.3125 -0.0973 0.121 Uiso 1 1 calc R . .
H11C H -0.0068 -0.3611 -0.0675 0.121 Uiso 1 1 calc R . .
C12 C 0.0002(5) -0.1488(5) -0.1522(4) 0.1288(18) Uani 1 1 d . . .
H12A H -0.0012 -0.0553 -0.1538 0.193 Uiso 1 1 calc R . .
H12B H -0.1015 -0.2198 -0.1695 0.193 Uiso 1 1 calc R . .
H12C H 0.0422 -0.1712 -0.1993 0.193 Uiso 1 1 calc R . .
C13 C 0.5230(2) 0.4928(2) 0.28632(16) 0.0383(5) Uani 1 1 d . . .
C14 C 0.4586(3) 0.4630(3) 0.35831(19) 0.0498(6) Uani 1 1 d . . .
H14A H 0.4937 0.4157 0.4067 0.060 Uiso 1 1 calc R . .
C15 C 0.3425(3) 0.5035(3) 0.35824(18) 0.0486(6) Uani 1 1 d . . .
H15A H 0.3010 0.4839 0.4073 0.058 Uiso 1 1 calc R . .
C16 C 0.2869(2) 0.5723(2) 0.28696(16) 0.0368(5) Uani 1 1 d . . .
C17 C 0.3518(3) 0.6013(3) 0.21539(18) 0.0504(6) Uani 1 1 d . . .
H17A H 0.3157 0.6474 0.1664 0.061 Uiso 1 1 calc R . .
C18 C 0.4687(3) 0.5630(3) 0.21562(18) 0.0510(6) Uani 1 1 d . . .
H18A H 0.5116 0.5847 0.1675 0.061 Uiso 1 1 calc R . .
C19 C 0.1589(2) 0.6144(2) 0.27901(17) 0.0386(5) Uani 1 1 d . . .
C20 C 0.0089(3) 0.7214(3) 0.44276(18) 0.0466(6) Uani 1 1 d . . .
H20A H 0.0615 0.6947 0.4980 0.056 Uiso 1 1 calc R . .
C21 C -0.0943(3) 0.7838(3) 0.45266(18) 0.0447(6) Uani 1 1 d . . .
C22 C -0.1151(3) 0.7960(3) 0.5430(2) 0.0611(7) Uani 1 1 d . . .
H22A H -0.0626 0.7634 0.5946 0.073 Uiso 1 1 calc R . .
C23 C -0.2099(4) 0.8543(4) 0.5583(3) 0.0740(9) Uani 1 1 d . . .
H23A H -0.2228 0.8603 0.6193 0.089 Uiso 1 1 calc R . .
C24 C -0.2859(4) 0.9039(4) 0.4829(3) 0.0731(9) Uani 1 1 d . . .
H24A H -0.3510 0.9436 0.4929 0.088 Uiso 1 1 calc R . .
C25 C -0.2676(3) 0.8960(3) 0.3926(2) 0.0656(8) Uani 1 1 d . . .
H25A H -0.3191 0.9312 0.3423 0.079 Uiso 1 1 calc R . .
C26 C -0.1722(3) 0.8355(3) 0.37652(19) 0.0506(6) Uani 1 1 d . . .
C27 C -0.2541(4) 0.5960(5) 0.0506(3) 0.0928(12) Uani 1 1 d . . .
O5 O -0.2208(2) 0.5595(2) 0.14225(14) 0.0654(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0437(4) 0.0662(4) 0.0387(3) 0.0074(3) 0.0093(3) 0.0350(3)
O1 0.0468(10) 0.0872(14) 0.0636(12) 0.0086(10) 0.0163(9) 0.0432(10)
O2 0.0641(12) 0.0949(15) 0.0366(10) 0.0105(9) 0.0066(8) 0.0515(11)
O3 0.0384(9) 0.0627(11) 0.0367(9) 0.0114(7) 0.0103(7) 0.0256(8)
O4 0.0973(16) 0.0953(15) 0.0503(11) 0.0218(10) 0.0286(11) 0.0622(14)
N1 0.0562(14) 0.0591(15) 0.0716(16) -0.0057(12) 0.0069(12) 0.0231(12)
N2 0.0335(10) 0.0504(11) 0.0487(11) 0.0070(9) 0.0157(9) 0.0191(9)
N3 0.0412(11) 0.0658(13) 0.0361(10) 0.0093(9) 0.0130(9) 0.0322(10)
N4 0.0388(10) 0.0543(12) 0.0404(11) 0.0076(8) 0.0142(9) 0.0252(9)
C5 0.0542(15) 0.0507(15) 0.0515(15) 0.0041(11) 0.0123(12) 0.0287(12)
C6 0.0747(19) 0.0667(18) 0.0393(14) 0.0074(12) 0.0111(13) 0.0315(16)
C7 0.0784(19) 0.0667(18) 0.0462(15) 0.0198(13) 0.0288(14) 0.0302(15)
C8 0.0548(15) 0.0534(15) 0.0435(14) 0.0120(11) 0.0207(12) 0.0225(12)
C9 0.0500(13) 0.0454(13) 0.0400(12) 0.0112(10) 0.0180(10) 0.0286(11)
C1 0.0531(14) 0.0500(14) 0.0439(13) 0.0119(10) 0.0213(11) 0.0331(12)
C2 0.085(2) 0.0551(16) 0.0475(15) 0.0169(12) 0.0350(14) 0.0373(15)
C3 0.103(2) 0.0504(16) 0.0686(19) 0.0162(14) 0.0561(18) 0.0248(16)
C4 0.0764(19) 0.0454(15) 0.0693(19) 0.0072(13) 0.0409(16) 0.0195(14)
C10 0.0526(14) 0.0418(13) 0.0534(15) 0.0091(10) 0.0243(12) 0.0253(11)
C11 0.077(2) 0.0582(19) 0.093(2) -0.0055(16) 0.0302(19) 0.0172(16)
C12 0.087(3) 0.111(3) 0.124(4) 0.010(3) -0.028(3) 0.029(2)
C13 0.0317(11) 0.0427(12) 0.0374(12) 0.0007(9) 0.0096(9) 0.0157(9)
C14 0.0569(15) 0.0652(16) 0.0457(14) 0.0224(12) 0.0220(12) 0.0403(13)
C15 0.0541(15) 0.0620(16) 0.0486(14) 0.0205(12) 0.0299(12) 0.0331(13)
C16 0.0312(11) 0.0413(12) 0.0362(11) 0.0054(9) 0.0104(9) 0.0151(9)
C17 0.0499(14) 0.0765(18) 0.0418(13) 0.0248(12) 0.0207(11) 0.0385(13)
C18 0.0487(14) 0.0770(18) 0.0419(13) 0.0206(12) 0.0231(11) 0.0344(13)
C19 0.0341(11) 0.0398(12) 0.0394(13) 0.0058(9) 0.0118(10) 0.0142(9)
C20 0.0404(13) 0.0615(15) 0.0397(13) 0.0092(11) 0.0119(10) 0.0252(11)
C21 0.0386(12) 0.0507(14) 0.0449(13) 0.0025(10) 0.0159(10) 0.0191(11)
C22 0.0631(17) 0.0769(19) 0.0550(16) 0.0116(14) 0.0303(14) 0.0345(15)
C23 0.081(2) 0.091(2) 0.075(2) 0.0141(17) 0.0495(18) 0.0451(19)
C24 0.0698(19) 0.081(2) 0.088(2) 0.0079(17) 0.0424(18) 0.0433(17)
C25 0.0620(18) 0.0732(19) 0.0737(19) 0.0136(15) 0.0220(15) 0.0437(16)
C26 0.0491(14) 0.0546(15) 0.0487(14) 0.0035(11) 0.0162(12) 0.0246(12)
C27 0.071(2) 0.158(4) 0.062(2) 0.043(2) 0.0214(17) 0.059(2)
O5 0.0443(10) 0.0975(15) 0.0591(12) 0.0225(10) 0.0220(9) 0.0303(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4252(18) . ?
S1 O2 1.4291(18) . ?
S1 N2 1.617(2) . ?
S1 C1 1.772(3) . ?
O3 C19 1.225(3) . ?
O4 C26 1.345(3) . ?
N1 C5 1.421(3) . ?
N1 C11 1.446(4) . ?
N1 C12 1.454(5) . ?
N2 C13 1.411(3) . ?
N3 C19 1.350(3) . ?
N3 N4 1.382(3) . ?
N4 C20 1.274(3) . ?
C5 C6 1.361(4) . ?
C5 C10 1.437(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.360(4) . ?
C8 C9 1.414(3) . ?
C9 C10 1.423(3) . ?
C9 C1 1.429(3) . ?
C1 C2 1.371(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.350(4) . ?
C4 C10 1.412(4) . ?
C13 C18 1.377(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.385(3) . ?
C16 C19 1.483(3) . ?
C17 C18 1.376(3) . ?
C20 C21 1.443(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.397(4) . ?
C22 C23 1.361(4) . ?
C23 C24 1.369(5) . ?
C24 C25 1.373(4) . ?
C25 C26 1.386(4) . ?
C27 O5 1.373(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.28(11) . . ?
O1 S1 N2 105.54(11) . . ?
O2 S1 N2 108.18(11) . . ?
O1 S1 C1 111.23(11) . . ?
O2 S1 C1 106.55(12) . . ?
N2 S1 C1 106.46(10) . . ?
C5 N1 C11 115.6(2) . . ?
C5 N1 C12 115.4(3) . . ?
C11 N1 C12 109.3(3) . . ?
C13 N2 S1 125.54(17) . . ?
C19 N3 N4 118.71(19) . . ?
C20 N4 N3 116.6(2) . . ?
C6 C5 N1 123.5(3) . . ?
C6 C5 C10 118.6(2) . . ?
N1 C5 C10 117.8(2) . . ?
C5 C6 C7 121.0(2) . . ?
C8 C7 C6 122.0(3) . . ?
C7 C8 C9 119.2(3) . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 C1 123.5(2) . . ?
C10 C9 C1 117.2(2) . . ?
C2 C1 C9 121.2(2) . . ?
C2 C1 S1 116.8(2) . . ?
C9 C1 S1 121.92(18) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C10 121.7(3) . . ?
C4 C10 C9 119.1(2) . . ?
C4 C10 C5 121.1(2) . . ?
C9 C10 C5 119.7(2) . . ?
C18 C13 C14 118.7(2) . . ?
C18 C13 N2 117.6(2) . . ?
C14 C13 N2 123.7(2) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 121.3(2) . . ?
C15 C16 C17 118.1(2) . . ?
C15 C16 C19 124.8(2) . . ?
C17 C16 C19 117.0(2) . . ?
C18 C17 C16 121.0(2) . . ?
C17 C18 C13 120.8(2) . . ?
O3 C19 N3 121.8(2) . . ?
O3 C19 C16 121.1(2) . . ?
N3 C19 C16 117.1(2) . . ?
N4 C20 C21 123.0(2) . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 C20 118.5(2) . . ?
C26 C21 C20 123.3(2) . . ?
C23 C22 C21 122.0(3) . . ?
C22 C23 C24 119.1(3) . . ?
C23 C24 C25 121.0(3) . . ?
C24 C25 C26 119.9(3) . . ?
O4 C26 C25 117.9(2) . . ?
O4 C26 C21 122.4(2) . . ?
C25 C26 C21 119.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.058