# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_compound1 _database_code_CSD 181929 _journal_coden_Cambridge 440 _publ_requested_journal 'New Journal of Chemistry' loop_ _publ_author_name 'Wu, Xintao' 'Dai, Jingcao' 'Du, Wenxin' 'Fu, Zhiyong' 'Hu, Sheng-min' _publ_contact_author_name 'Prof Xintao Wu' _publ_contact_author_address ; Chemistry Fujian Ins. Res. Struct.Matter of Chinese Academy of Sciences Yangqiao road 155 Xihe Fuzhou Fujian 350002 CHINA ; _publ_contact_author_email 'WXT@MS.FJIRSM.AC.CN' _publ_section_title ; A novel mixed-ligand molecular bilayer generated by self-assembly of ˇ°T-Shapedˇ± moieties, displaying an unusual entanglement ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H18 Ag N2 O3' _chemical_formula_weight 430.22 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' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.8219(9) _cell_length_b 9.2948(4) _cell_length_c 18.6918(7) _cell_angle_alpha 90.00 _cell_angle_beta 132.0720(10) _cell_angle_gamma 90.00 _cell_volume 3330.1(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5720 _cell_measurement_theta_min 2.12 _cell_measurement_theta_max 25.06 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.716 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 1.232 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.721568 _exptl_absorpt_correction_T_max 1.000000 _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 'Siemens SMART CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5720 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_sigmaI/netI 0.0505 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 25.06 _reflns_number_total 2919 _reflns_number_gt 2191 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0510P)^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 2919 _refine_ls_number_parameters 234 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0581 _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0984 _refine_ls_wR_factor_gt 0.0881 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _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 Ag1 Ag 0.218239(17) 0.66448(4) 0.16047(3) 0.04328(15) Uani 1 1 d . . . N1 N 0.12637(17) 0.5793(4) 0.1329(2) 0.0348(9) Uani 1 1 d . . . C3 C 0.0815(2) 0.6583(5) 0.1292(3) 0.0362(10) Uani 1 1 d . . . H3A H 0.0854 0.7579 0.1306 0.043 Uiso 1 1 calc R . . C2 C 0.0691(2) 0.3700(5) 0.1251(3) 0.0363(10) Uani 1 1 d . . . H2A H 0.0666 0.2701 0.1241 0.044 Uiso 1 1 calc R . . C5 C 0.0222(2) 0.4522(5) 0.1209(3) 0.0324(10) Uani 1 1 d . . . C1 C 0.1195(2) 0.4368(5) 0.1309(3) 0.0381(11) Uani 1 1 d . . . H1A H 0.1503 0.3795 0.1336 0.046 Uiso 1 1 calc R . . C6 C -0.0319(2) 0.3756(5) 0.1160(3) 0.0377(11) Uani 1 1 d . . . H6A H -0.0566 0.3079 0.0629 0.045 Uiso 1 1 calc R . . H6B H -0.0077 0.3204 0.1748 0.045 Uiso 1 1 calc R . . C4 C 0.0297(2) 0.5996(5) 0.1233(3) 0.0365(10) Uani 1 1 d . . . H4A H -0.0003 0.6595 0.1210 0.044 Uiso 1 1 calc R . . O2 O 0.29199(15) 0.6468(3) 0.3366(2) 0.0391(7) Uani 1 1 d . . . C13 C 0.3465(2) 0.5706(5) 0.3872(3) 0.0347(10) Uani 1 1 d . . . C7 C -0.0846(2) 0.4691(5) 0.1036(4) 0.0403(11) Uani 1 1 d . . . H7A H -0.1132 0.5141 0.0406 0.048 Uiso 1 1 calc R . . H7B H -0.0600 0.5452 0.1513 0.048 Uiso 1 1 calc R . . O1 O 0.36627(17) 0.4943(4) 0.3542(2) 0.0580(10) Uani 1 1 d . . . C15 C 0.4589(2) 0.5201(5) 0.5557(3) 0.0341(10) Uani 1 1 d . . . H15A H 0.4754 0.4792 0.5288 0.041 Uiso 1 1 calc R . . C18 C 0.4088(2) 0.6320(4) 0.6355(3) 0.0332(10) Uani 1 1 d . . . H18A H 0.3910 0.6667 0.6621 0.040 Uiso 1 1 calc R . . C17 C 0.3668(2) 0.6334(4) 0.5362(3) 0.0337(10) Uani 1 1 d . . . H17A H 0.3222 0.6727 0.4970 0.040 Uiso 1 1 calc R . . C14 C 0.3920(2) 0.5753(4) 0.4954(3) 0.0304(9) Uani 1 1 d . . . O01 O 0.2230(3) 0.8884(6) 0.3348(3) 0.0691(13) Uani 1 1 d . . . C19 C 0.4774(2) 0.5793(4) 0.6969(3) 0.0303(9) Uani 1 1 d . . . C16 C 0.5021(2) 0.5239(5) 0.6550(3) 0.0350(10) Uani 1 1 d . . . H16A H 0.5476 0.4895 0.6939 0.042 Uiso 1 1 calc R . . C8 C -0.1322(2) 0.3942(5) 0.1122(3) 0.0317(10) Uani 1 1 d . . . C11 C -0.1389(2) 0.2462(5) 0.1109(3) 0.0346(10) Uani 1 1 d . . . H11A H -0.1140 0.1871 0.1030 0.041 Uiso 1 1 calc R . . C9 C -0.1716(2) 0.4745(5) 0.1226(3) 0.0376(11) Uani 1 1 d . . . H9A H -0.1698 0.5745 0.1224 0.045 Uiso 1 1 calc R . . C12 C -0.1825(2) 0.1861(5) 0.1213(3) 0.0364(10) Uani 1 1 d . . . H12A H -0.1861 0.0864 0.1201 0.044 Uiso 1 1 calc R . . N2 N -0.21984(17) 0.2650(4) 0.1330(2) 0.0325(8) Uani 1 1 d . . . C10 C -0.2137(2) 0.4071(5) 0.1334(3) 0.0387(11) Uani 1 1 d . . . H10A H -0.2391 0.4642 0.1413 0.046 Uiso 1 1 calc R . . H01 H 0.191(4) 0.908(8) 0.268(5) 0.11(2) Uiso 1 1 d . . . H02 H 0.237(3) 0.826(6) 0.334(5) 0.06(2) Uiso 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 Ag1 0.0358(2) 0.0557(3) 0.0519(2) 0.00066(19) 0.03499(19) -0.00813(17) N1 0.0300(19) 0.042(2) 0.038(2) -0.0002(18) 0.0251(18) -0.0035(17) C3 0.032(2) 0.032(3) 0.050(3) 0.002(2) 0.030(2) -0.002(2) C2 0.037(2) 0.028(3) 0.051(3) -0.001(2) 0.032(2) -0.0016(18) C5 0.028(2) 0.038(3) 0.034(2) 0.003(2) 0.022(2) 0.0001(19) C1 0.033(2) 0.038(3) 0.051(3) 0.002(2) 0.031(2) 0.003(2) C6 0.035(2) 0.038(3) 0.051(3) 0.003(2) 0.034(2) -0.004(2) C4 0.033(2) 0.034(3) 0.054(3) 0.002(2) 0.034(2) 0.001(2) O2 0.0357(17) 0.046(2) 0.0341(16) 0.0069(15) 0.0228(15) 0.0060(15) C13 0.030(2) 0.034(3) 0.039(3) 0.002(2) 0.022(2) -0.004(2) C7 0.043(3) 0.031(3) 0.064(3) 0.008(2) 0.043(3) -0.001(2) O1 0.057(2) 0.068(3) 0.044(2) -0.0075(18) 0.0317(18) 0.0172(19) C15 0.036(2) 0.034(3) 0.039(2) 0.001(2) 0.028(2) 0.0045(19) C18 0.035(2) 0.030(3) 0.040(3) -0.0017(19) 0.027(2) 0.0045(18) C17 0.036(2) 0.030(3) 0.035(2) -0.0026(19) 0.024(2) -0.0048(18) C14 0.033(2) 0.025(2) 0.036(2) 0.0016(19) 0.024(2) -0.0022(18) O01 0.075(3) 0.073(3) 0.058(3) -0.001(2) 0.043(3) 0.024(3) C19 0.032(2) 0.025(2) 0.034(2) -0.0009(19) 0.022(2) -0.0037(18) C16 0.029(2) 0.038(3) 0.042(3) 0.006(2) 0.026(2) 0.0067(19) C8 0.030(2) 0.034(3) 0.042(2) 0.003(2) 0.029(2) -0.0003(19) C11 0.038(2) 0.027(3) 0.054(3) 0.001(2) 0.037(2) 0.0017(19) C9 0.038(2) 0.033(3) 0.052(3) 0.003(2) 0.034(2) 0.000(2) C12 0.035(2) 0.033(3) 0.052(3) 0.005(2) 0.033(2) 0.0002(19) N2 0.0290(18) 0.033(2) 0.039(2) 0.0040(17) 0.0244(17) -0.0033(16) C10 0.034(2) 0.043(3) 0.051(3) 0.000(2) 0.033(2) 0.003(2) _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 Ag1 N2 2.189(3) 3 ? Ag1 N1 2.209(3) . ? Ag1 O2 2.468(3) . ? N1 C3 1.332(5) . ? N1 C1 1.334(6) . ? C3 C4 1.381(5) . ? C3 H3A 0.9300 . ? C2 C1 1.377(5) . ? C2 C5 1.389(5) . ? C2 H2A 0.9300 . ? C5 C4 1.380(6) . ? C5 C6 1.517(5) . ? C1 H1A 0.9300 . ? C6 C7 1.495(6) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C4 H4A 0.9300 . ? O2 C13 1.263(5) . ? C13 O1 1.251(5) . ? C13 C14 1.513(6) . ? C7 C8 1.514(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C15 C14 1.381(6) . ? C15 C16 1.385(6) . ? C15 H15A 0.9300 . ? C18 C17 1.387(6) . ? C18 C19 1.404(6) . ? C18 H18A 0.9300 . ? C17 C14 1.402(5) . ? C17 H17A 0.9300 . ? O01 H01 0.94(7) . ? O01 H02 0.69(6) . ? C19 C16 1.397(5) . ? C19 C19 1.483(8) 2_656 ? C16 H16A 0.9300 . ? C8 C9 1.376(5) . ? C8 C11 1.384(6) . ? C11 C12 1.381(5) . ? C11 H11A 0.9300 . ? C9 C10 1.382(5) . ? C9 H9A 0.9300 . ? C12 N2 1.342(5) . ? C12 H12A 0.9300 . ? N2 C10 1.330(6) . ? N2 Ag1 2.189(3) 3_445 ? C10 H10A 0.9300 . ? 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 Ag1 N1 159.53(13) 3 . ? N2 Ag1 O2 108.02(11) 3 . ? N1 Ag1 O2 92.04(11) . . ? C3 N1 C1 116.7(3) . . ? C3 N1 Ag1 125.1(3) . . ? C1 N1 Ag1 117.7(3) . . ? N1 C3 C4 123.3(4) . . ? N1 C3 H3A 118.3 . . ? C4 C3 H3A 118.3 . . ? C1 C2 C5 119.8(4) . . ? C1 C2 H2A 120.1 . . ? C5 C2 H2A 120.1 . . ? C4 C5 C2 116.6(4) . . ? C4 C5 C6 124.8(4) . . ? C2 C5 C6 118.6(4) . . ? N1 C1 C2 123.5(4) . . ? N1 C1 H1A 118.2 . . ? C2 C1 H1A 118.2 . . ? C7 C6 C5 116.3(4) . . ? C7 C6 H6A 108.2 . . ? C5 C6 H6A 108.2 . . ? C7 C6 H6B 108.2 . . ? C5 C6 H6B 108.2 . . ? H6A C6 H6B 107.4 . . ? C5 C4 C3 120.0(4) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C13 O2 Ag1 120.8(3) . . ? O1 C13 O2 124.6(4) . . ? O1 C13 C14 117.9(4) . . ? O2 C13 C14 117.5(4) . . ? C6 C7 C8 115.8(4) . . ? C6 C7 H7A 108.3 . . ? C8 C7 H7A 108.3 . . ? C6 C7 H7B 108.3 . . ? C8 C7 H7B 108.3 . . ? H7A C7 H7B 107.4 . . ? C14 C15 C16 121.8(4) . . ? C14 C15 H15A 119.1 . . ? C16 C15 H15A 119.1 . . ? C17 C18 C19 121.6(4) . . ? C17 C18 H18A 119.2 . . ? C19 C18 H18A 119.2 . . ? C18 C17 C14 119.5(4) . . ? C18 C17 H17A 120.2 . . ? C14 C17 H17A 120.2 . . ? C15 C14 C17 118.8(4) . . ? C15 C14 C13 120.4(4) . . ? C17 C14 C13 120.7(4) . . ? H01 O01 H02 98(7) . . ? C16 C19 C18 118.1(4) . . ? C16 C19 C19 120.3(4) . 2_656 ? C18 C19 C19 121.6(4) . 2_656 ? C15 C16 C19 120.0(4) . . ? C15 C16 H16A 120.0 . . ? C19 C16 H16A 120.0 . . ? C9 C8 C11 116.5(3) . . ? C9 C8 C7 119.7(4) . . ? C11 C8 C7 123.8(3) . . ? C12 C11 C8 120.2(4) . . ? C12 C11 H11A 119.9 . . ? C8 C11 H11A 119.9 . . ? C8 C9 C10 120.2(4) . . ? C8 C9 H9A 119.9 . . ? C10 C9 H9A 119.9 . . ? N2 C12 C11 122.9(4) . . ? N2 C12 H12A 118.5 . . ? C11 C12 H12A 118.5 . . ? C10 N2 C12 116.6(3) . . ? C10 N2 Ag1 121.7(3) . 3_445 ? C12 N2 Ag1 121.5(3) . 3_445 ? N2 C10 C9 123.5(4) . . ? N2 C10 H10A 118.2 . . ? C9 C10 H10A 118.2 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.394 _refine_diff_density_min -0.858 _refine_diff_density_rms 0.124