# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 182/1854

data_1 

 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic ; 
'Bis(phenyltellurolato)[1,2-bis(dimethylamino)ethane]zinc' 
_chemical_name_common
'Bis(phenyltellurolato)zinc N,N,N',N'-tetramethylethylenediamine' 
_chemical_formula_moiety          
'((CH3)2N(CH2)2N(CH3)2)Zn(TeC6H5)2'
_chemical_formula_sum 
 'C18 H26 N2 Te2 Zn' 
_chemical_formula_weight          590.98 
 
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' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Te'  'Te'  -0.5308   1.6751 
 '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' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            MONOCLINIC 
_symmetry_space_group_name_H-M    'P21/n (No. 14) '
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    8.888(1) 
_cell_length_b                    17.866(3) 
_cell_length_c                    14.016(2) 
_cell_angle_alpha                 90.01(1) 
_cell_angle_beta                  103.10(1) 
_cell_angle_gamma                 90.03(1) 
_cell_volume                      2167.8(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       9.50 
_cell_measurement_theta_max       12.31 
 
_exptl_crystal_description        NEEDLE 
_exptl_crystal_colour             COLORLESS 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.811 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1128 
_exptl_absorpt_coefficient_mu     3.772 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.4523 
_exptl_absorpt_correction_T_max   0.6015 
 
_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        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   '60 min. '
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4186 
_diffrn_reflns_av_R_equivalents   0.0857 
_diffrn_reflns_av_sigmaI/netI     0.0819 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.28 
_diffrn_reflns_theta_max          25.17 
_reflns_number_total              3885 
_reflns_number_gt                 2328 
_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 w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.8681P] 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          3885 
_refine_ls_number_parameters      208 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1322 
_refine_ls_R_factor_gt            0.0616 
_refine_ls_wR_factor_ref          0.1942 
_refine_ls_wR_factor_gt           0.1659 
_refine_ls_goodness_of_fit_ref    1.029 
_refine_ls_restrained_S_all       1.029 
_refine_ls_shift/su_max           0.017 
_refine_ls_shift/su_mean          0.001 
 
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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zn Zn 0.34227(15) 0.11093(7) 0.83017(9) 0.0455(4) Uani 1 d . . . 
N1 N 0.5791(10) 0.1272(6) 0.8986(7) 0.055(2) Uani 1 d . . . 
N2 N 0.3773(11) 0.2041(5) 0.7412(7) 0.054(2) Uani 1 d . . . 
C1 C 0.615(2) 0.2027(9) 0.8611(15) 0.099(5) Uani 1 d . . . 
H1A H 0.5840 0.2411 0.9017 0.119 Uiso 1 calc R . . 
H1B H 0.7259 0.2068 0.8687 0.119 Uiso 1 calc R . . 
C2 C 0.5420(16) 0.2178(8) 0.7608(15) 0.091(6) Uani 1 d . . . 
H2A H 0.5876 0.1862 0.7186 0.110 Uiso 1 calc R . . 
H2B H 0.5604 0.2695 0.7458 0.110 Uiso 1 calc R . . 
C3 C 0.6148(19) 0.1258(10) 1.0041(11) 0.092(5) Uani 1 d . . . 
H3A H 0.5515 0.1616 1.0278 0.138 Uiso 1 calc R . . 
H3B H 0.7217 0.1381 1.0287 0.138 Uiso 1 calc R . . 
H3C H 0.5950 0.0766 1.0262 0.138 Uiso 1 calc R . . 
C4 C 0.6798(17) 0.0710(11) 0.8651(14) 0.110(7) Uani 1 d . . . 
H4A H 0.6590 0.0710 0.7948 0.165 Uiso 1 calc R . . 
H4B H 0.6591 0.0222 0.8878 0.165 Uiso 1 calc R . . 
H4C H 0.7863 0.0836 0.8910 0.165 Uiso 1 calc R . . 
C5 C 0.315(2) 0.1870(8) 0.6338(10) 0.093(5) Uani 1 d . . . 
H5A H 0.2056 0.1790 0.6216 0.139 Uiso 1 calc R . . 
H5B H 0.3642 0.1428 0.6164 0.139 Uiso 1 calc R . . 
H5C H 0.3360 0.2284 0.5951 0.139 Uiso 1 calc R . . 
C6 C 0.2890(18) 0.2719(7) 0.7615(11) 0.075(4) Uani 1 d . . . 
H6A H 0.1808 0.2602 0.7487 0.112 Uiso 1 calc R . . 
H6B H 0.3053 0.3123 0.7198 0.112 Uiso 1 calc R . . 
H6C H 0.3245 0.2864 0.8288 0.112 Uiso 1 calc R . . 
Te1 Te 0.14789(9) 0.13159(5) 0.93894(6) 0.0578(3) Uani 1 d . . . 
C11 C 0.2167(13) 0.2331(6) 1.0133(8) 0.051(3) Uani 1 d . . . 
C12 C 0.152(2) 0.3016(8) 0.9765(10) 0.085(5) Uani 1 d . . . 
H12 H 0.0770 0.3039 0.9182 0.101 Uiso 1 calc R . . 
C13 C 0.202(3) 0.3669(9) 1.0304(17) 0.110(7) Uani 1 d . . . 
H13 H 0.1620 0.4127 1.0053 0.132 Uiso 1 calc R . . 
C14 C 0.305(2) 0.3662(10) 1.1155(15) 0.096(6) Uani 1 d . . . 
H14 H 0.3361 0.4107 1.1484 0.115 Uiso 1 calc R . . 
C15 C 0.3673(18) 0.2977(11) 1.1555(13) 0.091(5) Uani 1 d . . . 
H15 H 0.4376 0.2961 1.2158 0.109 Uiso 1 calc R . . 
C16 C 0.3221(16) 0.2338(9) 1.1042(10) 0.074(4) Uani 1 d . . . 
H16 H 0.3631 0.1885 1.1307 0.089 Uiso 1 calc R . . 
Te2 Te 0.32708(11) -0.01285(5) 0.73253(7) 0.0693(3) Uani 1 d . . . 
C21 C 0.0903(12) -0.0389(5) 0.7115(8) 0.044(3) Uani 1 d . . . 
C22 C 0.0173(16) -0.0458(6) 0.7874(10) 0.062(3) Uani 1 d . . . 
H22 H 0.0724 -0.0361 0.8509 0.074 Uiso 1 calc R . . 
C23 C -0.1338(19) -0.0667(8) 0.7723(13) 0.081(4) Uani 1 d . . . 
H23 H -0.1802 -0.0701 0.8253 0.097 Uiso 1 calc R . . 
C24 C -0.2193(17) -0.0829(9) 0.6789(18) 0.092(5) Uani 1 d . . . 
H24 H -0.3212 -0.0989 0.6693 0.110 Uiso 1 calc R . . 
C25 C -0.152(2) -0.0749(8) 0.6013(13) 0.086(5) Uani 1 d . . . 
H25 H -0.2079 -0.0835 0.5378 0.103 Uiso 1 calc R . . 
C26 C 0.0032(16) -0.0537(7) 0.6185(10) 0.065(4) Uani 1 d . . . 
H26 H 0.0495 -0.0493 0.5655 0.078 Uiso 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 
Zn 0.0531(7) 0.0366(7) 0.0498(7) -0.0038(5) 0.0181(6) -0.0039(6) 
N1 0.041(5) 0.057(6) 0.065(6) -0.002(5) 0.011(5) -0.001(5) 
N2 0.064(6) 0.041(6) 0.060(6) 0.004(5) 0.016(5) -0.008(5) 
C1 0.105(13) 0.049(9) 0.141(16) 0.011(10) 0.025(12) -0.018(9) 
C2 0.065(9) 0.054(9) 0.169(18) 0.045(10) 0.057(11) 0.004(7) 
C3 0.084(11) 0.111(14) 0.074(10) -0.019(9) 0.001(8) -0.004(9) 
C4 0.054(9) 0.121(15) 0.160(17) -0.068(13) 0.034(10) -0.007(9) 
C5 0.153(16) 0.055(9) 0.074(10) -0.012(7) 0.033(10) 0.010(10) 
C6 0.105(11) 0.045(8) 0.087(10) 0.002(7) 0.047(9) 0.002(7) 
Te1 0.0600(5) 0.0554(5) 0.0652(5) -0.0086(4) 0.0295(4) -0.0113(4) 
C11 0.058(7) 0.048(7) 0.052(7) -0.013(5) 0.024(6) -0.012(6) 
C12 0.158(15) 0.047(8) 0.067(9) 0.022(7) 0.065(10) 0.027(9) 
C13 0.17(2) 0.049(10) 0.143(17) -0.004(11) 0.112(16) -0.004(11) 
C14 0.109(13) 0.076(12) 0.123(15) -0.049(12) 0.068(12) -0.045(11) 
C15 0.073(10) 0.110(15) 0.101(12) -0.034(11) 0.046(9) -0.018(10) 
C16 0.075(9) 0.086(11) 0.070(9) -0.038(8) 0.033(7) -0.013(8) 
Te2 0.0779(6) 0.0459(5) 0.0928(7) -0.0235(4) 0.0377(5) -0.0099(4) 
C21 0.053(6) 0.020(5) 0.058(7) -0.002(5) 0.012(5) -0.006(4) 
C22 0.082(9) 0.031(6) 0.069(8) 0.003(6) 0.007(7) -0.003(6) 
C23 0.091(11) 0.047(8) 0.118(13) 0.003(8) 0.053(10) 0.015(8) 
C24 0.050(8) 0.061(10) 0.156(18) 0.002(11) 0.005(11) -0.005(7) 
C25 0.103(13) 0.045(8) 0.089(11) -0.007(8) -0.019(10) 0.006(8) 
C26 0.076(9) 0.045(7) 0.066(8) -0.004(6) -0.002(7) 0.011(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 
Zn N1 2.126(9) . ? 
Zn N2 2.145(9) . ? 
Zn Te1 2.5769(14) . ? 
Zn Te2 2.5876(15) . ? 
N1 C3 1.442(16) . ? 
N1 C4 1.491(17) . ? 
N1 C1 1.508(17) . ? 
N2 C2 1.448(16) . ? 
N2 C6 1.505(16) . ? 
N2 C5 1.513(16) . ? 
C1 C2 1.43(2) . ? 
Te1 C11 2.111(11) . ? 
C11 C16 1.401(17) . ? 
C11 C12 1.402(17) . ? 
C12 C13 1.41(2) . ? 
C13 C14 1.33(3) . ? 
C14 C15 1.41(2) . ? 
C15 C16 1.36(2) . ? 
Te2 C21 2.109(11) . ? 
C21 C22 1.371(17) . ? 
C21 C26 1.383(16) . ? 
C22 C23 1.36(2) . ? 
C23 C24 1.39(2) . ? 
C24 C25 1.36(2) . ? 
C25 C26 1.39(2) . ? 
 
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 
N1 Zn N2 84.1(4) . . ? 
N1 Zn Te1 116.2(3) . . ? 
N2 Zn Te1 115.9(3) . . ? 
N1 Zn Te2 106.4(3) . . ? 
N2 Zn Te2 110.7(3) . . ? 
Te1 Zn Te2 118.29(6) . . ? 
C3 N1 C4 107.6(12) . . ? 
C3 N1 C1 111.0(13) . . ? 
C4 N1 C1 107.7(13) . . ? 
C3 N1 Zn 115.2(8) . . ? 
C4 N1 Zn 111.7(8) . . ? 
C1 N1 Zn 103.3(9) . . ? 
C2 N2 C6 112.2(11) . . ? 
C2 N2 C5 110.4(12) . . ? 
C6 N2 C5 105.1(10) . . ? 
C2 N2 Zn 107.1(8) . . ? 
C6 N2 Zn 111.4(7) . . ? 
C5 N2 Zn 110.7(8) . . ? 
C2 C1 N1 115.1(13) . . ? 
C1 C2 N2 111.6(13) . . ? 
C11 Te1 Zn 104.9(3) . . ? 
C16 C11 C12 117.5(12) . . ? 
C16 C11 Te1 121.0(10) . . ? 
C12 C11 Te1 121.3(10) . . ? 
C11 C12 C13 118.2(16) . . ? 
C14 C13 C12 123.0(18) . . ? 
C13 C14 C15 119.7(16) . . ? 
C16 C15 C14 118.5(17) . . ? 
C15 C16 C11 123.0(16) . . ? 
C21 Te2 Zn 101.1(3) . . ? 
C22 C21 C26 116.8(11) . . ? 
C22 C21 Te2 123.0(9) . . ? 
C26 C21 Te2 120.1(9) . . ? 
C23 C22 C21 121.8(13) . . ? 
C22 C23 C24 120.9(15) . . ? 
C25 C24 C23 118.9(14) . . ? 
C24 C25 C26 119.2(14) . . ? 
C21 C26 C25 122.3(15) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
N2 Zn N1 C3 134.2(10) . . . . ? 
Te1 Zn N1 C3 18.1(10) . . . . ? 
Te2 Zn N1 C3 -116.0(10) . . . . ? 
N2 Zn N1 C4 -102.6(11) . . . . ? 
Te1 Zn N1 C4 141.3(10) . . . . ? 
Te2 Zn N1 C4 7.2(11) . . . . ? 
N2 Zn N1 C1 12.9(10) . . . . ? 
Te1 Zn N1 C1 -103.2(9) . . . . ? 
Te2 Zn N1 C1 122.8(9) . . . . ? 
N1 Zn N2 C2 10.9(10) . . . . ? 
Te1 Zn N2 C2 127.2(9) . . . . ? 
Te2 Zn N2 C2 -94.4(10) . . . . ? 
N1 Zn N2 C6 -112.1(9) . . . . ? 
Te1 Zn N2 C6 4.3(9) . . . . ? 
Te2 Zn N2 C6 142.6(8) . . . . ? 
N1 Zn N2 C5 131.3(9) . . . . ? 
Te1 Zn N2 C5 -112.4(9) . . . . ? 
Te2 Zn N2 C5 25.9(9) . . . . ? 
C3 N1 C1 C2 -161.8(14) . . . . ? 
C4 N1 C1 C2 80.6(17) . . . . ? 
Zn N1 C1 C2 -37.8(17) . . . . ? 
N1 C1 C2 N2 51(2) . . . . ? 
C6 N2 C2 C1 87.8(15) . . . . ? 
C5 N2 C2 C1 -155.3(13) . . . . ? 
Zn N2 C2 C1 -34.7(15) . . . . ? 
N1 Zn Te1 C11 46.3(5) . . . . ? 
N2 Zn Te1 C11 -50.2(5) . . . . ? 
Te2 Zn Te1 C11 174.8(4) . . . . ? 
Zn Te1 C11 C16 -90.5(9) . . . . ? 
Zn Te1 C11 C12 93.5(10) . . . . ? 
C16 C11 C12 C13 3.4(19) . . . . ? 
Te1 C11 C12 C13 179.5(11) . . . . ? 
C11 C12 C13 C14 -2(2) . . . . ? 
C12 C13 C14 C15 -1(3) . . . . ? 
C13 C14 C15 C16 2(2) . . . . ? 
C14 C15 C16 C11 0(2) . . . . ? 
C12 C11 C16 C15 -2.5(19) . . . . ? 
Te1 C11 C16 C15 -178.6(10) . . . . ? 
N1 Zn Te2 C21 161.6(4) . . . . ? 
N2 Zn Te2 C21 -108.6(4) . . . . ? 
Te1 Zn Te2 C21 28.6(3) . . . . ? 
Zn Te2 C21 C22 -56.0(9) . . . . ? 
Zn Te2 C21 C26 127.4(8) . . . . ? 
C26 C21 C22 C23 0.2(17) . . . . ? 
Te2 C21 C22 C23 -176.4(9) . . . . ? 
C21 C22 C23 C24 1(2) . . . . ? 
C22 C23 C24 C25 -2(2) . . . . ? 
C23 C24 C25 C26 3(2) . . . . ? 
C22 C21 C26 C25 -0.1(18) . . . . ? 
Te2 C21 C26 C25 176.6(10) . . . . ? 
C24 C25 C26 C21 -1(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.965 
_diffrn_reflns_theta_full              25.17 
_diffrn_measured_fraction_theta_full   0.965 
_refine_diff_density_max    1.420 
_refine_diff_density_min   -1.464 
_refine_diff_density_rms    0.199