# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Duan Chun-Ying'
'Yan Bai'
'Dong-Bin Dang'
'Guang-Jie He'
'Qing-Jin Meng'
'Yong-Gang Zhao'

_publ_contact_author_name        'Chun-Ying Duan'
_publ_contact_author_address     
;
Coordination Chemistry Ibnstitute
Nanjing University
Nanjing
210093
CHINA
;

_publ_contact_author_email       DUANCY@NJU.EDU.CN

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Porous Material for Aborption and Luminescent
Detection of Aromatic Molecules in Water
;

# Attachment 'CIf.txt'

data_sad
_database_code_depnum_ccdc_archive 'CCDC 292207'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H68 Cu6 N18 O2 S7'
_chemical_formula_weight         2063.30

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P-31c '

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

_cell_length_a                   19.861(3)
_cell_length_b                   19.861(3)
_cell_length_c                   17.094(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5839.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    824
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      23.42

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7882
_exptl_absorpt_correction_T_max  0.6645
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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            28156
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3440
_reflns_number_gt                2400
_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^)+(0.1100P)^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_number_reflns         3440
_refine_ls_number_parameters     196
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.042
_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
Cu1 Cu 0.43217(4) 0.67638(4) 0.31605(4) 0.0468(3) Uani 1 1 d . . .
S1 S 0.43832(7) 0.65924(7) 0.12835(7) 0.0438(4) Uani 1 1 d . . .
N1 N 0.5581(2) 0.6447(3) 0.3020(2) 0.0476(11) Uani 1 1 d . . .
N2 N 0.5068(2) 0.6545(2) 0.2601(2) 0.0458(10) Uani 1 1 d . . .
N3 N 0.5372(2) 0.6071(3) 0.1471(2) 0.0469(11) Uani 1 1 d . . .
C1 C 0.5013(3) 0.6397(3) 0.1833(3) 0.0423(12) Uiso 1 1 d . . .
C2 C 0.5850(3) 0.5930(3) 0.1885(3) 0.0475(13) Uani 1 1 d . . .
C3 C 0.5992(3) 0.6176(3) 0.2678(3) 0.0496(13) Uani 1 1 d . . .
C4 C 0.6577(3) 0.6154(4) 0.3206(3) 0.0604(16) Uani 1 1 d U . .
C5 C 0.7339(4) 0.6562(5) 0.3026(5) 0.096(2) Uani 1 1 d U . .
H5A H 0.7491 0.6837 0.2557 0.116 Uiso 1 1 calc R . .
C6 C 0.7906(6) 0.6584(7) 0.3527(6) 0.127(3) Uani 1 1 d U . .
H6A H 0.8434 0.6881 0.3415 0.153 Uiso 1 1 calc R . .
C7 C 0.7644(6) 0.6148(7) 0.4185(6) 0.130(3) Uani 1 1 d DU . .
H7A H 0.8010 0.6144 0.4522 0.155 Uiso 1 1 calc R . .
C8 C 0.6879(6) 0.5716(6) 0.4387(5) 0.114(3) Uani 1 1 d DU . .
H8A H 0.6721 0.5421 0.4842 0.137 Uiso 1 1 calc R . .
C9 C 0.6353(5) 0.5741(5) 0.3878(4) 0.082(2) Uani 1 1 d DU . .
H9A H 0.5827 0.5465 0.4002 0.098 Uiso 1 1 calc R . .
C10 C 0.6171(3) 0.5495(3) 0.1473(3) 0.0537(14) Uani 1 1 d . . .
C11 C 0.6192(4) 0.5514(4) 0.0659(3) 0.0703(18) Uani 1 1 d . . .
H11A H 0.6056 0.5836 0.0392 0.084 Uiso 1 1 calc R . .
C12 C 0.6413(4) 0.5060(5) 0.0243(4) 0.087(2) Uani 1 1 d . . .
H12A H 0.6432 0.5082 -0.0300 0.105 Uiso 1 1 calc R . .
C13 C 0.6603(4) 0.4580(5) 0.0633(5) 0.089(2) Uani 1 1 d . . .
H13A H 0.6738 0.4264 0.0353 0.107 Uiso 1 1 calc R . .
C14 C 0.6597(4) 0.4560(4) 0.1430(5) 0.084(2) Uani 1 1 d . . .
H14A H 0.6737 0.4236 0.1689 0.101 Uiso 1 1 calc R . .
C15 C 0.6384(4) 0.5021(4) 0.1859(4) 0.0671(16) Uani 1 1 d . . .
H15A H 0.6385 0.5009 0.2403 0.081 Uiso 1 1 calc R . .
O1 O 0.6618(14) 0.8209(18) 0.1553(18) 0.114(10) Uiso 0.17 1 d PDU A 1
S2 S 0.7348(10) 0.8584(9) 0.1085(10) 0.128(5) Uiso 0.17 1 d PDU A 1
C16 C 0.785(3) 0.814(3) 0.094(4) 0.161(17) Uiso 0.17 1 d PDU A 1
H16A H 0.7693 0.7730 0.1322 0.242 Uiso 0.17 1 calc PR A 1
H16B H 0.8393 0.8505 0.1004 0.242 Uiso 0.17 1 calc PR A 1
H16C H 0.7751 0.7923 0.0427 0.242 Uiso 0.17 1 calc PR A 1
C17 C 0.755(3) 0.929(3) 0.047(3) 0.139(18) Uiso 0.17 1 d PDU A 1
H17A H 0.7230 0.9519 0.0591 0.208 Uiso 0.17 1 calc PR A 1
H17B H 0.7438 0.9090 -0.0054 0.208 Uiso 0.17 1 calc PR A 1
H17C H 0.8085 0.9680 0.0514 0.208 Uiso 0.17 1 calc PR A 1
O1W O 0.748(2) 0.766(2) 0.131(2) 0.114(8) Uiso 0.17 1 d PU B 2

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
Cu1 0.0576(5) 0.0533(4) 0.0356(4) -0.0027(3) 0.0037(3) 0.0323(4)
S1 0.0496(8) 0.0535(8) 0.0326(7) -0.0059(6) -0.0025(6) 0.0291(6)
N1 0.049(3) 0.067(3) 0.033(2) -0.006(2) -0.0016(19) 0.034(2)
N2 0.054(3) 0.062(3) 0.031(2) -0.0064(19) 0.0022(19) 0.037(2)
N3 0.052(3) 0.058(3) 0.034(2) -0.005(2) -0.001(2) 0.030(2)
C2 0.050(3) 0.056(3) 0.037(3) 0.002(2) 0.004(2) 0.027(3)
C3 0.054(3) 0.062(4) 0.036(3) -0.001(2) 0.002(2) 0.032(3)
C4 0.066(4) 0.093(4) 0.045(3) -0.017(3) -0.007(3) 0.057(4)
C5 0.083(5) 0.158(7) 0.072(5) -0.023(4) -0.018(4) 0.078(5)
C6 0.106(6) 0.219(9) 0.099(6) -0.044(6) -0.026(5) 0.112(6)
C7 0.158(8) 0.202(9) 0.095(7) -0.046(6) -0.052(6) 0.140(8)
C8 0.158(8) 0.157(8) 0.072(5) -0.015(5) -0.027(6) 0.112(7)
C9 0.119(5) 0.110(5) 0.049(4) -0.009(4) -0.015(4) 0.081(5)
C10 0.055(3) 0.066(4) 0.046(3) -0.007(3) 0.003(3) 0.035(3)
C11 0.094(5) 0.096(5) 0.045(4) -0.010(3) 0.001(3) 0.066(4)
C12 0.112(6) 0.126(6) 0.053(4) -0.019(4) 0.002(4) 0.082(5)
C13 0.111(6) 0.101(6) 0.082(6) -0.024(4) 0.001(4) 0.073(5)
C14 0.112(6) 0.090(5) 0.082(6) -0.007(4) 0.005(4) 0.074(5)
C15 0.084(4) 0.079(4) 0.055(4) -0.003(3) 0.001(3) 0.053(4)

_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
Cu1 N2 1.987(4) . ?
Cu1 S1 2.1977(14) 6_565 ?
Cu1 S1 2.2921(15) 4_665 ?
Cu1 Cu1 2.7543(13) 6_565 ?
S1 C1 1.756(5) . ?
S1 Cu1 2.1977(14) 6_565 ?
S1 Cu1 2.2921(14) 4_665 ?
N1 C3 1.319(6) . ?
N1 N2 1.336(6) . ?
N2 C1 1.338(6) . ?
N3 C2 1.322(6) . ?
N3 C1 1.332(6) . ?
C2 C3 1.420(7) . ?
C2 C10 1.482(7) . ?
C3 C4 1.488(7) . ?
C4 C5 1.348(9) . ?
C4 C9 1.351(9) . ?
C5 C6 1.400(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.354(14) . ?
C6 H6A 0.9300 . ?
C7 C8 1.363(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(7) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C15 1.378(8) . ?
C10 C11 1.393(8) . ?
C11 C12 1.380(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.363(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.361(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.395(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
O1 S2 1.488(10) . ?
S2 C17 1.637(10) . ?
S2 C16 1.644(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
N2 Cu1 S1 135.22(13) . 6_565 ?
N2 Cu1 S1 106.82(13) . 4_665 ?
S1 Cu1 S1 113.08(7) 6_565 4_665 ?
N2 Cu1 Cu1 86.79(12) . 6_565 ?
S1 Cu1 Cu1 80.74(5) 6_565 6_565 ?
S1 Cu1 Cu1 133.03(4) 4_665 6_565 ?
C1 S1 Cu1 108.54(17) . 6_565 ?
C1 S1 Cu1 97.97(17) . 4_665 ?
Cu1 S1 Cu1 92.57(6) 6_565 4_665 ?
C3 N1 N2 119.6(4) . . ?
N1 N2 C1 118.6(4) . . ?
N1 N2 Cu1 118.7(3) . . ?
C1 N2 Cu1 122.1(3) . . ?
C2 N3 C1 118.1(4) . . ?
N3 C1 N2 123.9(4) . . ?
N3 C1 S1 118.2(4) . . ?
N2 C1 S1 117.8(4) . . ?
N3 C2 C3 118.5(5) . . ?
N3 C2 C10 115.6(4) . . ?
C3 C2 C10 125.8(5) . . ?
N1 C3 C2 120.5(5) . . ?
N1 C3 C4 113.3(4) . . ?
C2 C3 C4 126.3(5) . . ?
C5 C4 C9 119.3(6) . . ?
C5 C4 C3 120.1(6) . . ?
C9 C4 C3 120.6(6) . . ?
C4 C5 C6 121.6(9) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C7 C6 C5 116.3(10) . . ?
C7 C6 H6A 121.9 . . ?
C5 C6 H6A 121.9 . . ?
C6 C7 C8 124.3(9) . . ?
C6 C7 H7A 117.9 . . ?
C8 C7 H7A 117.9 . . ?
C7 C8 C9 116.4(9) . . ?
C7 C8 H8A 121.8 . . ?
C9 C8 H8A 121.8 . . ?
C4 C9 C8 122.2(8) . . ?
C4 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C15 C10 C11 118.7(5) . . ?
C15 C10 C2 122.6(5) . . ?
C11 C10 C2 118.4(5) . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C10 C15 C14 119.7(6) . . ?
C10 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
O1 S2 C17 122.0(11) . . ?
O1 S2 C16 120.6(11) . . ?
C17 S2 C16 114.7(10) . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.116