# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

loop_
_publ_author_name
'Xintao Wu'
'Jing-Cao Dai'
'Wen-Xin Du'
'Zhi-Yong Fu'
'Sheng-Min Hu'
;
Rui-Qing Sun
;
'Han-Hui Zhang'

_publ_contact_author_name        'Prof Xintao Wu'
_publ_contact_author_address     
;
Chinese Academy of Sciences
Fujian Institute of Research on the Structure of Matter,
Department of Chemistry
Fuzhou
Fujian
350002
CHINA
;

_publ_contact_author_email       WXT@MS.FJIRSM.AC.CN

_publ_section_title              
;
A novel 2 D bilayer architecture generated via p-p 
interactions and host-guest molecular recognition: assembly and structure of 
{[Cd(Htma)(bpy)(H2O)]¡¤(H2tp)0.5¡¤2H2O}n polymer (tma=trimesate, 
bpy=4,4¡¯-bipyridine, tp= terephthalate)
;

data_d1
_database_code_CSD               191055

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Cd N2 O11'
_chemical_formula_weight         613.82

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'
Cd Cd -0.8075 1.2024 '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                   10.1284(4)
_cell_length_b                   11.1119(4)
_cell_length_c                   11.7224(4)
_cell_angle_alpha                109.5190(10)
_cell_angle_beta                 95.9500(10)
_cell_angle_gamma                105.4250(10)
_cell_volume                     1171.47(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  ?
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6120
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4097
_reflns_number_gt                3353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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^)+(0.0866P)^2^+2.9960P] 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         4097
_refine_ls_number_parameters     337
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.078
_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
Cd1 Cd 0.40513(5) 0.71562(5) 0.64410(4) 0.0270(2) Uani 1 1 d . . .
C3 C 0.1306(18) 0.076(2) -0.0039(13) 0.149(10) Uani 1 1 d D . .
H3A H 0.2191 0.1267 -0.0054 0.179 Uiso 1 1 calc R . .
C1 C 0.0126(19) 0.124(2) -0.0056(9) 0.131(8) Uani 1 1 d D . .
C2 C -0.1072(17) 0.040(3) 0.0002(13) 0.149(10) Uani 1 1 d D . .
H5A H -0.1836 0.0717 0.0018 0.179 Uiso 1 1 calc R . .
C4 C 0.0360(19) 0.239(2) -0.0099(17) 0.182(12) Uani 1 1 d D . .
C11 C 0.0810(7) 0.8965(7) 0.6646(6) 0.0303(15) Uani 1 1 d . . .
C12 C 0.1151(7) 1.0284(7) 0.6667(7) 0.0328(16) Uani 1 1 d . . .
H32A H 0.2069 1.0743 0.6679 0.039 Uiso 1 1 calc R . .
C13 C 0.0130(7) 1.0909(7) 0.6672(7) 0.0345(16) Uani 1 1 d . . .
C14 C -0.1217(7) 1.0247(7) 0.6708(7) 0.0330(16) Uani 1 1 d . . .
H34A H -0.1896 1.0674 0.6740 0.040 Uiso 1 1 calc R . .
C15 C -0.1569(7) 0.8935(7) 0.6696(7) 0.0308(15) Uani 1 1 d . . .
C16 C -0.0556(7) 0.8300(6) 0.6652(6) 0.0281(14) Uani 1 1 d . . .
H36A H -0.0795 0.7422 0.6625 0.034 Uiso 1 1 calc R . .
C17 C 0.1933(7) 0.8319(7) 0.6631(6) 0.0297(15) Uani 1 1 d . . .
C18 C 0.0492(8) 1.2295(7) 0.6661(8) 0.0415(19) Uani 1 1 d . . .
C19 C -0.3065(7) 0.8244(7) 0.6735(6) 0.0283(15) Uani 1 1 d . . .
C21 C 0.3801(15) 0.5959(10) 0.3442(9) 0.115(6) Uani 1 1 d D . .
H41A H 0.3589 0.5139 0.3544 0.138 Uiso 1 1 calc R . .
C22 C 0.386(2) 0.5954(10) 0.2283(9) 0.137(8) Uani 1 1 d D . .
H42A H 0.3668 0.5137 0.1624 0.165 Uiso 1 1 calc R . .
C23 C 0.4194(9) 0.7121(7) 0.2068(7) 0.0432(19) Uani 1 1 d D . .
C24 C 0.4417(10) 0.8244(8) 0.3067(7) 0.052(2) Uani 1 1 d D . .
H44A H 0.4654 0.9080 0.2995 0.063 Uiso 1 1 calc R . .
C25 C 0.4293(10) 0.8157(8) 0.4210(7) 0.057(3) Uani 1 1 d D . .
H45A H 0.4412 0.8951 0.4876 0.069 Uiso 1 1 calc R . .
C26 C 0.3603(19) 0.6024(12) -0.1392(10) 0.167(10) Uani 1 1 d D . .
H46A H 0.3145 0.5233 -0.2075 0.201 Uiso 1 1 calc R . .
C27 C 0.3628(17) 0.5991(12) -0.0229(10) 0.173(10) Uani 1 1 d D . .
H47A H 0.3225 0.5175 -0.0149 0.207 Uiso 1 1 calc R . .
C28 C 0.4234(9) 0.7132(8) 0.0813(7) 0.047(2) Uani 1 1 d D . .
C29 C 0.4766(13) 0.8236(9) 0.0589(8) 0.081(4) Uani 1 1 d D . .
H49A H 0.5164 0.9061 0.1247 0.098 Uiso 1 1 calc R . .
C30 C 0.4736(13) 0.8173(10) -0.0610(9) 0.078(4) Uani 1 1 d D . .
H50A H 0.5149 0.8974 -0.0712 0.094 Uiso 1 1 calc R . .
O1 O 0.1438(14) 0.3219(16) -0.0299(13) 0.183(6) Uani 1 1 d D . .
O2 O -0.0786(18) 0.2913(17) -0.0222(16) 0.217(8) Uani 1 1 d D . .
O10 O 0.2977(6) 0.4791(5) 0.5607(5) 0.0532(16) Uani 1 1 d . . .
O11 O 0.1598(5) 0.7073(5) 0.6402(6) 0.0459(14) Uani 1 1 d . . .
O12 O 0.3167(5) 0.9006(5) 0.6834(5) 0.0423(13) Uani 1 1 d . . .
O13 O 0.1651(6) 1.2908(5) 0.6612(6) 0.0524(15) Uani 1 1 d . . .
O14 O -0.0550(7) 1.2775(6) 0.6680(8) 0.072(2) Uani 1 1 d . . .
O15 O -0.3826(5) 0.8954(5) 0.7107(5) 0.0369(12) Uani 1 1 d . . .
O16 O -0.3524(5) 0.6976(5) 0.6355(5) 0.0364(12) Uani 1 1 d . . .
N1 N 0.4024(6) 0.7049(6) 0.4412(5) 0.0313(13) Uani 1 1 d D . .
N2 N 0.4200(7) 0.7128(6) -0.1579(5) 0.0405(15) Uani 1 1 d D . .
O01 O -0.0579(19) 1.4990(18) 0.6411(19) 0.033(5) Uiso 0.33 1 d P . .
O04 O 0.055(3) 0.469(2) 0.063(3) 0.325(14) Uani 1 1 d . . .
O02 O 0.018(3) 1.546(3) 0.739(3) 0.118(10) Uiso 0.33 1 d P . .
O03 O -0.041(2) 1.481(2) 0.6099(19) 0.042(6) Uiso 0.33 1 d P . .

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
Cd1 0.0301(3) 0.0295(3) 0.0239(3) 0.0128(2) 0.01108(19) 0.0078(2)
C3 0.064(10) 0.25(3) 0.082(11) 0.069(14) 0.005(8) -0.032(13)
C1 0.095(13) 0.19(2) 0.052(8) 0.039(10) -0.006(7) -0.036(13)
C2 0.074(11) 0.25(3) 0.079(10) 0.069(14) 0.013(8) -0.020(14)
C4 0.071(11) 0.113(14) 0.23(3) -0.066(15) 0.021(13) -0.016(11)
C11 0.029(4) 0.030(4) 0.035(4) 0.014(3) 0.011(3) 0.010(3)
C12 0.028(4) 0.030(4) 0.040(4) 0.014(3) 0.011(3) 0.004(3)
C13 0.034(4) 0.033(4) 0.041(4) 0.020(3) 0.013(3) 0.008(3)
C14 0.034(4) 0.033(4) 0.038(4) 0.019(3) 0.012(3) 0.012(3)
C15 0.031(4) 0.031(4) 0.034(4) 0.015(3) 0.011(3) 0.010(3)
C16 0.032(4) 0.020(3) 0.031(4) 0.008(3) 0.012(3) 0.008(3)
C17 0.037(4) 0.027(4) 0.027(4) 0.010(3) 0.011(3) 0.011(3)
C18 0.042(5) 0.030(4) 0.054(5) 0.023(4) 0.017(4) 0.002(3)
C19 0.029(4) 0.032(4) 0.028(4) 0.015(3) 0.010(3) 0.010(3)
C21 0.268(19) 0.032(5) 0.051(6) 0.025(5) 0.063(9) 0.035(8)
C22 0.34(2) 0.031(5) 0.035(6) 0.015(4) 0.072(9) 0.031(9)
C23 0.069(6) 0.033(4) 0.022(4) 0.010(3) 0.014(4) 0.008(4)
C24 0.093(7) 0.028(4) 0.034(4) 0.016(3) 0.019(4) 0.007(4)
C25 0.108(8) 0.030(4) 0.029(4) 0.016(3) 0.016(5) 0.008(4)
C26 0.34(3) 0.054(7) 0.027(6) 0.006(5) 0.032(9) -0.052(11)
C27 0.38(3) 0.050(7) 0.030(6) 0.011(5) 0.045(10) -0.015(11)
C28 0.074(6) 0.039(4) 0.028(4) 0.018(4) 0.017(4) 0.011(4)
C29 0.155(11) 0.040(5) 0.023(4) 0.013(4) 0.006(5) -0.007(6)
C30 0.132(10) 0.046(5) 0.040(5) 0.025(5) 0.011(6) -0.008(6)
O1 0.109(10) 0.198(14) 0.191(15) 0.060(12) 0.015(9) -0.009(10)
O2 0.152(14) 0.189(16) 0.30(2) 0.076(15) 0.079(15) 0.039(12)
O10 0.073(4) 0.029(3) 0.053(4) 0.011(3) 0.038(3) 0.006(3)
O11 0.038(3) 0.039(3) 0.068(4) 0.023(3) 0.019(3) 0.018(2)
O12 0.026(3) 0.039(3) 0.063(4) 0.020(3) 0.013(2) 0.010(2)
O13 0.046(3) 0.038(3) 0.079(4) 0.035(3) 0.018(3) 0.005(3)
O14 0.047(4) 0.052(4) 0.145(7) 0.061(4) 0.037(4) 0.024(3)
O15 0.029(3) 0.035(3) 0.049(3) 0.016(2) 0.012(2) 0.012(2)
O16 0.037(3) 0.025(3) 0.049(3) 0.014(2) 0.020(2) 0.008(2)
N1 0.040(3) 0.028(3) 0.024(3) 0.011(3) 0.008(3) 0.007(3)
N2 0.060(4) 0.034(3) 0.023(3) 0.012(3) 0.015(3) 0.005(3)
O04 0.32(3) 0.173(17) 0.45(4) 0.07(2) 0.03(3) 0.115(19)

_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
Cd1 N2 2.321(6) 1_556 ?
Cd1 N1 2.338(5) . ?
Cd1 O15 2.355(5) 1_655 ?
Cd1 O10 2.364(5) . ?
Cd1 O12 2.382(5) . ?
Cd1 O11 2.457(5) . ?
Cd1 O16 2.526(5) 1_655 ?
C3 C2 1.26(3) 2 ?
C3 C1 1.44(3) . ?
C1 C4 1.25(3) . ?
C1 C2 1.34(2) . ?
C2 C3 1.26(3) 2 ?
C4 O1 1.33(2) . ?
C4 O2 1.45(3) . ?
C11 C16 1.386(9) . ?
C11 C12 1.404(9) . ?
C11 C17 1.497(10) . ?
C12 C13 1.391(10) . ?
C13 C14 1.380(10) . ?
C13 C18 1.489(10) . ?
C14 C15 1.401(9) . ?
C15 C16 1.387(10) . ?
C15 C19 1.519(9) . ?
C17 O12 1.230(8) . ?
C17 O11 1.259(8) . ?
C18 O13 1.208(9) . ?
C18 O14 1.302(10) . ?
C19 O15 1.253(8) . ?
C19 O16 1.260(8) . ?
C21 N1 1.300(11) . ?
C21 C22 1.365(13) . ?
C22 C23 1.364(12) . ?
C23 C24 1.341(11) . ?
C23 C28 1.480(10) . ?
C24 C25 1.391(11) . ?
C25 N1 1.295(9) . ?
C26 N2 1.316(12) . ?
C26 C27 1.374(15) . ?
C27 C28 1.368(14) . ?
C28 C29 1.326(11) . ?
C29 C30 1.381(12) . ?
C30 N2 1.261(11) . ?
O15 Cd1 2.355(5) 1_455 ?
O16 Cd1 2.526(5) 1_455 ?
N2 Cd1 2.321(6) 1_554 ?
O01 O03 0.43(3) . ?
O01 O02 1.17(3) . ?
O02 O03 1.42(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
N2 Cd1 N1 174.7(2) 1_556 . ?
N2 Cd1 O15 90.6(2) 1_556 1_655 ?
N1 Cd1 O15 89.17(19) . 1_655 ?
N2 Cd1 O10 89.5(2) 1_556 . ?
N1 Cd1 O10 87.76(19) . . ?
O15 Cd1 O10 146.2(2) 1_655 . ?
N2 Cd1 O12 96.2(2) 1_556 . ?
N1 Cd1 O12 88.94(19) . . ?
O15 Cd1 O12 80.07(17) 1_655 . ?
O10 Cd1 O12 133.5(2) . . ?
N2 Cd1 O11 88.2(2) 1_556 . ?
N1 Cd1 O11 95.8(2) . . ?
O15 Cd1 O11 132.68(17) 1_655 . ?
O10 Cd1 O11 81.1(2) . . ?
O12 Cd1 O11 53.13(17) . . ?
N2 Cd1 O16 92.6(2) 1_556 1_655 ?
N1 Cd1 O16 83.06(18) . 1_655 ?
O15 Cd1 O16 53.32(15) 1_655 1_655 ?
O10 Cd1 O16 92.93(18) . 1_655 ?
O12 Cd1 O16 132.63(16) . 1_655 ?
O11 Cd1 O16 173.96(16) . 1_655 ?
C2 C3 C1 116.2(18) 2 . ?
C4 C1 C2 129(3) . . ?
C4 C1 C3 116.0(19) . . ?
C2 C1 C3 115(2) . . ?
C3 C2 C1 129(2) 2 . ?
C1 C4 O1 134(2) . . ?
C1 C4 O2 120(2) . . ?
O1 C4 O2 105(2) . . ?
C16 C11 C12 119.2(6) . . ?
C16 C11 C17 121.7(6) . . ?
C12 C11 C17 119.2(6) . . ?
C13 C12 C11 120.6(6) . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 C18 120.2(7) . . ?
C12 C13 C18 120.3(6) . . ?
C13 C14 C15 120.3(7) . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 C19 121.7(6) . . ?
C14 C15 C19 118.5(6) . . ?
C15 C16 C11 120.5(6) . . ?
O12 C17 O11 120.9(6) . . ?
O12 C17 C11 119.7(6) . . ?
O11 C17 C11 119.4(6) . . ?
O13 C18 O14 122.9(7) . . ?
O13 C18 C13 122.6(7) . . ?
O14 C18 C13 114.4(6) . . ?
O15 C19 O16 121.7(6) . . ?
O15 C19 C15 118.7(6) . . ?
O16 C19 C15 119.5(6) . . ?
N1 C21 C22 123.5(9) . . ?
C23 C22 C21 121.5(9) . . ?
C24 C23 C22 115.0(7) . . ?
C24 C23 C28 122.8(7) . . ?
C22 C23 C28 122.2(7) . . ?
C23 C24 C25 119.9(7) . . ?
N1 C25 C24 124.5(7) . . ?
N2 C26 C27 122.8(10) . . ?
C28 C27 C26 121.4(11) . . ?
C29 C28 C27 114.2(8) . . ?
C29 C28 C23 123.9(7) . . ?
C27 C28 C23 121.8(8) . . ?
C28 C29 C30 120.7(8) . . ?
N2 C30 C29 125.9(8) . . ?
C17 O11 Cd1 90.8(4) . . ?
C17 O12 Cd1 95.1(4) . . ?
C19 O15 Cd1 96.1(4) . 1_455 ?
C19 O16 Cd1 88.0(4) . 1_455 ?
C25 N1 C21 115.4(7) . . ?
C25 N1 Cd1 118.9(5) . . ?
C21 N1 Cd1 125.7(5) . . ?
C30 N2 C26 115.0(7) . . ?
C30 N2 Cd1 123.2(5) . 1_554 ?
C26 N2 Cd1 121.5(6) . 1_554 ?
O03 O01 O02 116(5) . . ?
O01 O02 O03 15.9(14) . . ?
O01 O03 O02 48(4) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.157