# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Xiao-Ming Chen' _publ_contact_author_address ; School of Chemistry & Chemical Engineering Sun Yat-Sen University 135 Xingang West Road Guangzhou 510275 510275 CHINA ; _publ_contact_author_email CESCXM@ZSU.EDU.CN _publ_section_title ; Crystal Engineering of Binary Metal Imidazolate and Triazolate Frameworks ; loop_ _publ_author_name 'Xiao-Ming Chen' 'Jie-Peng Zhang' # Attachment 'cuim.cif' data_Cuim _database_code_depnum_ccdc_archive 'CCDC 238970' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C3 H3 Cu N2' _chemical_formula_weight 130.61 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' Cu Cu 0.3201 1.2651 '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 16.1207(17) _cell_length_b 16.1229(17) _cell_length_c 13.1021(14) _cell_angle_alpha 90.00 _cell_angle_beta 99.850(2) _cell_angle_gamma 90.00 _cell_volume 3355.2(6) _cell_formula_units_Z 32 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.069 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2048 _exptl_absorpt_coefficient_mu 5.012 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3342 _exptl_absorpt_correction_T_max 0.5404 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Bruker Apex CCD' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10099 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0470 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 28.02 _reflns_number_total 3913 _reflns_number_gt 2093 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART for Windows NT, Bruker AXS Inc., 1998.' _computing_cell_refinement 'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.' _computing_data_reduction 'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP-Interactive Molecular Graphics, Ver. 6.10, Bruker AXS Inc., 2000.' _computing_publication_material 'SHELXTL-Bruker AXS Inc., 1998.' _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^)+(0.0620P)^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 3913 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.1463 _refine_ls_wR_factor_gt 0.1230 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _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 Cu1 Cu 0.51055(4) 0.58753(4) 0.85789(5) 0.0278(2) Uani 1 1 d . . . Cu2 Cu 0.76663(4) 0.34398(4) 0.85480(5) 0.0280(2) Uani 1 1 d . . . Cu3 Cu 0.73945(4) 0.34023(4) 0.64671(5) 0.0287(2) Uani 1 1 d . . . Cu4 Cu 0.98361(4) 0.59533(4) 0.64227(5) 0.0284(2) Uani 1 1 d . . . N1 N 0.6165(3) 0.5399(2) 0.8666(3) 0.0246(10) Uani 1 1 d . . . N2 N 0.7186(3) 0.4478(2) 0.8592(3) 0.0247(10) Uani 1 1 d . . . N3 N 0.8128(3) 0.2384(2) 0.8615(3) 0.0265(10) Uani 1 1 d . . . N4 N 0.9082(2) 0.1381(2) 0.8628(3) 0.0225(10) Uani 1 1 d . . . N5 N 0.8432(3) 0.3888(2) 0.6429(3) 0.0251(10) Uani 1 1 d . . . N6 N 0.9347(3) 0.4910(2) 0.6356(3) 0.0241(10) Uani 1 1 d . . . N7 N 1.0327(3) 0.6989(2) 0.6364(3) 0.0242(10) Uani 1 1 d . . . N8 N 1.1330(3) 0.7942(2) 0.6398(3) 0.0257(10) Uani 1 1 d . . . C1 C 0.6361(4) 0.4627(3) 0.8415(4) 0.0266(13) Uani 1 1 d . . . H1 H 0.5953 0.4226 0.8137 0.032 Uiso 1 1 calc R . . C2 C 0.7550(3) 0.5210(3) 0.8979(4) 0.0300(13) Uani 1 1 d . . . H2 H 0.8136 0.5310 0.9182 0.036 Uiso 1 1 calc R . . C3 C 0.6923(3) 0.5765(3) 0.9018(4) 0.0312(13) Uani 1 1 d . . . H3 H 0.7001 0.6321 0.9254 0.037 Uiso 1 1 calc R . . C4 C 0.8888(3) 0.2176(3) 0.8417(4) 0.0244(13) Uani 1 1 d . . . H4 H 0.9251 0.2553 0.8153 0.029 Uiso 1 1 calc R . . C5 C 0.8396(3) 0.1062(3) 0.8985(4) 0.0301(13) Uani 1 1 d . . . H5 H 0.8335 0.0506 0.9198 0.036 Uiso 1 1 calc R . . C6 C 0.7822(3) 0.1672(3) 0.8982(4) 0.0317(13) Uani 1 1 d . . . H6 H 0.7291 0.1616 0.9199 0.038 Uiso 1 1 calc R . . C7 C 0.8599(4) 0.4691(3) 0.6593(4) 0.0271(13) Uani 1 1 d . . . H7 H 0.8230 0.5066 0.6850 0.032 Uiso 1 1 calc R . . C8 C 0.9668(3) 0.4198(3) 0.6004(4) 0.0318(14) Uani 1 1 d . . . H8 H 1.0192 0.4150 0.5770 0.038 Uiso 1 1 calc R . . C9 C 0.9111(3) 0.3574(3) 0.6048(4) 0.0316(13) Uani 1 1 d . . . H9 H 0.9179 0.3015 0.5849 0.038 Uiso 1 1 calc R . . C10 C 1.1158(3) 0.7153(3) 0.6583(4) 0.0253(13) Uani 1 1 d . . . H10 H 1.1574 0.6752 0.6839 0.030 Uiso 1 1 calc R . . C11 C 1.0561(3) 0.8303(3) 0.6027(4) 0.0302(13) Uani 1 1 d . . . H11 H 1.0471 0.8864 0.5817 0.036 Uiso 1 1 calc R . . C12 C 0.9957(3) 0.7718(3) 0.6016(4) 0.0296(13) Uani 1 1 d . . . H12 H 0.9370 0.7803 0.5800 0.036 Uiso 1 1 calc R . . 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 0.0257(4) 0.0252(4) 0.0319(4) -0.0005(3) 0.0029(3) 0.0153(3) Cu2 0.0264(4) 0.0246(4) 0.0339(5) 0.0021(3) 0.0071(3) 0.0130(3) Cu3 0.0238(4) 0.0281(4) 0.0337(5) 0.0026(3) 0.0033(3) -0.0123(3) Cu4 0.0261(4) 0.0282(4) 0.0313(4) -0.0024(3) 0.0063(3) -0.0157(3) N1 0.027(2) 0.024(2) 0.024(3) 0.0020(18) 0.008(2) 0.009(2) N2 0.024(2) 0.020(2) 0.031(3) 0.0028(18) 0.008(2) 0.0105(19) N3 0.021(2) 0.026(2) 0.032(3) 0.003(2) 0.003(2) 0.010(2) N4 0.016(2) 0.020(2) 0.030(3) -0.0027(18) -0.0004(19) 0.0098(18) N5 0.024(2) 0.019(2) 0.033(3) 0.0053(19) 0.004(2) -0.0078(19) N6 0.020(2) 0.023(2) 0.029(3) -0.0006(19) 0.003(2) -0.0124(19) N7 0.026(2) 0.022(2) 0.025(3) -0.0015(18) 0.009(2) -0.010(2) N8 0.023(2) 0.024(2) 0.030(3) 0.0033(19) 0.004(2) -0.0103(19) C1 0.031(3) 0.015(3) 0.035(4) 0.004(2) 0.009(3) 0.008(2) C2 0.027(3) 0.029(3) 0.034(4) 0.001(2) 0.007(3) 0.007(3) C3 0.032(3) 0.023(3) 0.036(3) -0.007(2) -0.001(3) 0.010(3) C4 0.020(3) 0.027(3) 0.027(3) -0.001(2) 0.005(2) 0.010(2) C5 0.036(3) 0.018(3) 0.037(4) 0.006(2) 0.008(3) 0.008(2) C6 0.027(3) 0.031(3) 0.038(4) 0.012(3) 0.007(3) 0.009(3) C7 0.028(3) 0.023(3) 0.030(3) 0.002(2) 0.005(3) -0.002(3) C8 0.027(3) 0.035(3) 0.036(4) -0.002(3) 0.012(3) -0.007(3) C9 0.039(3) 0.026(3) 0.030(3) -0.004(2) 0.006(3) -0.007(3) C10 0.018(3) 0.028(3) 0.031(3) -0.003(2) 0.007(2) -0.009(2) C11 0.025(3) 0.025(3) 0.039(4) 0.007(2) 0.000(3) -0.004(2) C12 0.023(3) 0.032(3) 0.031(3) 0.000(2) -0.004(2) -0.004(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 Cu1 N4 1.850(4) 3_455 ? Cu1 N1 1.858(4) . ? Cu1 Cu1 2.7893(13) 6_657 ? Cu2 N2 1.849(4) . ? Cu2 N3 1.854(4) . ? Cu2 Cu3 2.6871(9) . ? Cu3 N5 1.855(4) . ? Cu3 N8 1.857(4) 3_445 ? Cu4 N6 1.853(4) . ? Cu4 N7 1.855(4) . ? Cu4 Cu4 2.7817(13) 6_757 ? N1 C1 1.340(6) . ? N1 C3 1.365(7) . ? N2 C1 1.332(7) . ? N2 C2 1.376(6) . ? N3 C4 1.338(6) . ? N3 C6 1.369(6) . ? N4 C4 1.337(6) . ? N4 C5 1.373(6) . ? N4 Cu1 1.850(4) 3_545 ? N5 C7 1.332(6) . ? N5 C9 1.375(6) . ? N6 C7 1.343(6) . ? N6 C8 1.371(6) . ? N7 C10 1.348(6) . ? N7 C12 1.362(6) . ? N8 C10 1.334(6) . ? N8 C11 1.381(6) . ? N8 Cu3 1.857(4) 3 ? C2 C3 1.357(6) . ? C5 C6 1.350(6) . ? C8 C9 1.356(6) . ? C11 C12 1.354(6) . ? 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 N4 Cu1 N1 174.30(19) 3_455 . ? N4 Cu1 Cu1 94.61(13) 3_455 6_657 ? N1 Cu1 Cu1 90.80(13) . 6_657 ? N2 Cu2 N3 175.15(18) . . ? N2 Cu2 Cu3 93.20(14) . . ? N3 Cu2 Cu3 91.25(13) . . ? N5 Cu3 N8 175.48(19) . 3_445 ? N5 Cu3 Cu2 91.54(14) . . ? N8 Cu3 Cu2 92.73(13) 3_445 . ? N6 Cu4 N7 174.89(18) . . ? N6 Cu4 Cu4 93.05(13) . 6_757 ? N7 Cu4 Cu4 91.94(13) . 6_757 ? C1 N1 C3 104.4(4) . . ? C1 N1 Cu1 128.5(4) . . ? C3 N1 Cu1 127.1(3) . . ? C1 N2 C2 105.1(4) . . ? C1 N2 Cu2 124.7(4) . . ? C2 N2 Cu2 129.3(4) . . ? C4 N3 C6 104.7(4) . . ? C4 N3 Cu2 126.5(4) . . ? C6 N3 Cu2 128.4(3) . . ? C4 N4 C5 104.7(4) . . ? C4 N4 Cu1 126.5(4) . 3_545 ? C5 N4 Cu1 128.5(3) . 3_545 ? C7 N5 C9 105.3(4) . . ? C7 N5 Cu3 124.3(4) . . ? C9 N5 Cu3 129.2(3) . . ? C7 N6 C8 105.2(4) . . ? C7 N6 Cu4 128.3(4) . . ? C8 N6 Cu4 126.4(3) . . ? C10 N7 C12 105.4(4) . . ? C10 N7 Cu4 125.7(4) . . ? C12 N7 Cu4 128.7(4) . . ? C10 N8 C11 105.3(4) . . ? C10 N8 Cu3 126.3(4) . 3 ? C11 N8 Cu3 128.0(3) . 3 ? N2 C1 N1 113.3(5) . . ? C3 C2 N2 107.8(5) . . ? C2 C3 N1 109.4(5) . . ? N4 C4 N3 113.0(5) . . ? C6 C5 N4 108.6(4) . . ? C5 C6 N3 108.9(4) . . ? N5 C7 N6 112.5(5) . . ? C9 C8 N6 108.5(4) . . ? C8 C9 N5 108.4(4) . . ? N8 C10 N7 112.2(5) . . ? C12 C11 N8 108.2(4) . . ? C11 C12 N7 108.9(5) . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 28.02 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 1.189 _refine_diff_density_min -0.499 _refine_diff_density_rms 0.122