# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Jagadese Vittal'
_publ_contact_author_email       CHMJJV@NUS.EDU.SG

_publ_section_title              
;
Fluorescence Enhancement of Coordination Polymeric Gel
;
loop_
_publ_author_name
'Jagadese Vittal'
'Sudip K. Batabyal'
'Stefan Kasapis'
'Lee Wah Koh.'
'Wei Lee Leong.'
;
A.Y.-Y.Tam
;
'Vivian Wing-Wah Yam'

# Attachment 'Gellwl17.cif'

#==============================================================================

data_lwl17
_database_code_depnum_ccdc_archive 'CCDC 661250'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 N O6.50 Zn'
_chemical_formula_weight         367.65
_chemical_absolute_configuration 'L amino acid was used'

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   9.0773(5)
_cell_length_b                   9.0773(5)
_cell_length_c                   31.015(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2213.2(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    833
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.36

_exptl_crystal_description       diamond
_exptl_crystal_colour            cream
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1134
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_T_max  0.7064
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15805
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         29.34
_reflns_number_total             3802
_reflns_number_gt                3407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
the positional and isotropic parameters for Hs of the aqua ligand O6 were
refined. The H attached to O7 was fixed at a distance of 0.9 A using DFIX.
;

_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^)+(0.0427P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(16)
_refine_ls_number_reflns         3802
_refine_ls_number_parameters     217
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 0.26762(4) 0.68208(4) 0.154252(10) 0.01984(10) Uani 1 1 d . . .
O1 O 0.3730(3) 0.8680(3) 0.11151(7) 0.0277(5) Uani 1 1 d . . .
C1 C 0.4405(4) 0.8577(4) 0.07494(10) 0.0261(7) Uani 1 1 d . . .
C2 C 0.5972(5) 0.9964(5) 0.06023(11) 0.0320(8) Uani 1 1 d . . .
H2 H 0.6518 1.0957 0.0770 0.038 Uiso 1 1 calc R . .
C3 C 0.6702(5) 0.9895(5) 0.02263(10) 0.0339(8) Uani 1 1 d . . .
H3 H 0.7734 1.0840 0.0138 0.041 Uiso 1 1 calc R . .
C4 C 0.5938(5) 0.8434(5) -0.00328(9) 0.0320(8) Uani 1 1 d . . .
C5 C 0.4384(5) 0.7081(4) 0.01135(10) 0.0268(7) Uani 1 1 d . . .
C6 C 0.3595(4) 0.7097(4) 0.04963(9) 0.0238(6) Uani 1 1 d . . .
C7 C 0.1913(4) 0.5653(4) 0.06320(10) 0.0262(7) Uani 1 1 d . . .
H7A H 0.1093 0.6054 0.0650 0.031 Uiso 1 1 calc R . .
H7B H 0.1509 0.4763 0.0411 0.031 Uiso 1 1 calc R . .
N1 N 0.1970(3) 0.4909(3) 0.10535(8) 0.0222(5) Uani 1 1 d . . .
H1 H 0.2754 0.4550 0.1043 0.027 Uiso 1 1 calc R . .
C8 C 0.0278(4) 0.3466(4) 0.11667(11) 0.0281(8) Uani 1 1 d . . .
H8 H -0.0356 0.2927 0.0899 0.034 Uiso 1 1 calc R . .
C9 C 0.0450(6) 0.2155(5) 0.14310(17) 0.0536(12) Uani 1 1 d . . .
H9A H 0.1263 0.2720 0.1662 0.080 Uiso 1 1 calc R . .
H9B H 0.0844 0.1557 0.1247 0.080 Uiso 1 1 calc R . .
H9C H -0.0646 0.1349 0.1553 0.080 Uiso 1 1 calc R . .
C10 C -0.0731(4) 0.4098(4) 0.14333(10) 0.0228(7) Uani 1 1 d . . .
O2 O 0.0088(3) 0.5410(3) 0.16488(7) 0.0299(5) Uani 1 1 d . . .
O3 O -0.2322(3) 0.3178(3) 0.14278(8) 0.0324(6) Uani 1 1 d . . .
C11 C 0.4190(6) 0.5360(6) -0.04988(10) 0.0365(9) Uani 1 1 d . . .
C12 C 0.5758(6) 0.6750(6) -0.06507(11) 0.0422(10) Uani 1 1 d . . .
H12 H 0.6206 0.6628 -0.0913 0.051 Uiso 1 1 calc R . .
C13 C 0.6615(5) 0.8221(5) -0.04349(12) 0.0362(9) Uani 1 1 d . . .
C14 C 0.8294(5) 0.9614(6) -0.06031(13) 0.0534(12) Uani 1 1 d . . .
H14A H 0.8213 1.0621 -0.0661 0.080 Uiso 1 1 calc R . .
H14B H 0.8579 0.9239 -0.0867 0.080 Uiso 1 1 calc R . .
H14C H 0.9172 0.9879 -0.0389 0.080 Uiso 1 1 calc R . .
O4 O 0.3560(3) 0.5602(3) -0.01221(6) 0.0306(5) Uani 1 1 d . . .
O5 O 0.3345(4) 0.3951(4) -0.06634(7) 0.0402(7) Uani 1 1 d D . .
O6 O 0.2456(4) 0.8440(3) 0.19585(8) 0.0266(5) Uani 1 1 d . . .
H6A H 0.192(6) 0.798(6) 0.2151(14) 0.049(15) Uiso 1 1 d . . .
H6B H 0.318(5) 0.918(5) 0.2029(12) 0.021(11) Uiso 1 1 d . . .
O7 O 0.1558(9) 0.1558(9) 0.0000 0.215(6) Uani 1 2 d SD . .
H7 H 0.201(4) 0.221(3) -0.0236(6) 0.050 Uiso 1 1 d 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
Zn1 0.01907(18) 0.01894(19) 0.02046(16) -0.00242(14) -0.00159(14) 0.00872(15)
O1 0.0387(14) 0.0214(11) 0.0204(10) -0.0018(9) 0.0057(10) 0.0131(11)
C1 0.0310(18) 0.0263(16) 0.0258(15) 0.0017(13) 0.0014(14) 0.0180(15)
C2 0.034(2) 0.0282(18) 0.0284(17) 0.0022(14) 0.0034(15) 0.0119(16)
C3 0.0294(19) 0.037(2) 0.0311(17) 0.0098(16) 0.0054(15) 0.0134(17)
C4 0.0367(18) 0.049(2) 0.0221(15) 0.0103(16) 0.0043(14) 0.0303(19)
C5 0.0361(19) 0.0329(18) 0.0210(14) -0.0014(13) -0.0036(14) 0.0244(15)
C6 0.0265(15) 0.0258(16) 0.0225(14) -0.0010(12) -0.0010(12) 0.0156(14)
C7 0.0249(17) 0.0320(17) 0.0229(15) -0.0068(13) -0.0024(13) 0.0150(15)
N1 0.0194(13) 0.0216(13) 0.0251(13) -0.0007(10) 0.0028(11) 0.0097(11)
C8 0.0209(16) 0.0245(17) 0.0335(19) -0.0066(14) 0.0049(14) 0.0073(14)
C9 0.040(2) 0.0279(19) 0.097(3) 0.021(2) 0.027(2) 0.0205(19)
C10 0.0228(15) 0.0231(17) 0.0210(15) 0.0004(13) 0.0045(12) 0.0104(14)
O2 0.0203(11) 0.0262(13) 0.0345(12) -0.0121(11) 0.0025(9) 0.0051(11)
O3 0.0177(11) 0.0300(13) 0.0396(13) -0.0127(11) 0.0041(10) 0.0044(10)
C11 0.056(3) 0.066(3) 0.0155(14) -0.0015(18) -0.0047(17) 0.051(2)
C12 0.061(3) 0.066(3) 0.0213(17) 0.0063(18) 0.0101(17) 0.048(2)
C13 0.041(2) 0.057(3) 0.0289(18) 0.0135(18) 0.0083(16) 0.038(2)
C14 0.052(2) 0.079(3) 0.041(2) 0.021(2) 0.0219(19) 0.042(3)
O4 0.0433(15) 0.0406(14) 0.0172(10) -0.0028(10) -0.0004(10) 0.0280(12)
O5 0.0645(19) 0.0534(18) 0.0208(11) -0.0111(12) -0.0098(13) 0.0431(16)
O6 0.0250(14) 0.0199(13) 0.0274(13) -0.0040(11) 0.0029(11) 0.0057(12)
O7 0.164(5) 0.164(5) 0.121(6) 0.067(4) -0.067(4) -0.065(7)

_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
Zn1 O1 1.976(2) . ?
Zn1 O3 2.002(2) 5_665 ?
Zn1 O6 2.039(2) . ?
Zn1 O2 2.064(2) . ?
Zn1 N1 2.147(2) . ?
O1 C1 1.315(4) . ?
C1 C6 1.405(4) . ?
C1 C2 1.423(5) . ?
C2 C3 1.358(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.404(5) . ?
C4 C13 1.445(5) . ?
C5 O4 1.375(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.491(4) . ?
C7 N1 1.484(4) . ?
N1 C8 1.478(4) . ?
C8 C9 1.517(5) . ?
C8 C10 1.541(4) . ?
C10 O2 1.238(4) . ?
C10 O3 1.256(4) . ?
O3 Zn1 2.002(2) 5_565 ?
C11 O5 1.227(5) . ?
C11 O4 1.366(4) . ?
C11 C12 1.430(6) . ?
C12 C13 1.340(6) . ?
C13 C14 1.506(5) . ?

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 Zn1 O3 109.23(11) . 5_665 ?
O1 Zn1 O6 89.38(10) . . ?
O3 Zn1 O6 91.31(10) 5_665 . ?
O1 Zn1 O2 123.50(10) . . ?
O3 Zn1 O2 126.54(10) 5_665 . ?
O6 Zn1 O2 81.65(10) . . ?
O1 Zn1 N1 92.15(9) . . ?
O3 Zn1 N1 108.09(10) 5_665 . ?
O6 Zn1 N1 158.77(10) . . ?
O2 Zn1 N1 79.86(9) . . ?
C1 O1 Zn1 124.2(2) . . ?
O1 C1 C6 120.7(3) . . ?
O1 C1 C2 120.6(3) . . ?
C6 C1 C2 118.7(3) . . ?
C3 C2 C1 122.0(3) . . ?
C2 C3 C4 120.9(3) . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C13 125.4(3) . . ?
C5 C4 C13 118.0(3) . . ?
O4 C5 C6 115.6(3) . . ?
O4 C5 C4 120.0(3) . . ?
C6 C5 C4 124.4(3) . . ?
C5 C6 C1 117.4(3) . . ?
C5 C6 C7 122.6(3) . . ?
C1 C6 C7 119.9(3) . . ?
N1 C7 C6 113.3(3) . . ?
C8 N1 C7 110.8(3) . . ?
C8 N1 Zn1 107.84(19) . . ?
C7 N1 Zn1 108.59(18) . . ?
N1 C8 C9 110.8(3) . . ?
N1 C8 C10 110.2(3) . . ?
C9 C8 C10 108.4(3) . . ?
O2 C10 O3 125.8(3) . . ?
O2 C10 C8 117.7(3) . . ?
O3 C10 C8 116.4(3) . . ?
C10 O2 Zn1 117.4(2) . . ?
C10 O3 Zn1 131.9(2) . 5_565 ?
O5 C11 O4 115.5(4) . . ?
O5 C11 C12 127.6(3) . . ?
O4 C11 C12 116.9(4) . . ?
C13 C12 C11 122.7(3) . . ?
C12 C13 C4 119.4(4) . . ?
C12 C13 C14 120.2(3) . . ?
C4 C13 C14 120.4(4) . . ?
C11 O4 C5 123.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        29.34
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.096

#===END