# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2006 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Jean-Pierre Costes' _publ_contact_author_address ; Dr Jean-Pierre Costes Laboratoire de Chimie de Coordination du CNRS 205 Route de Narbonne 31077 Toulouse Cedex 4 France ; _publ_contact_author_phone '(33) 0561175822' _publ_contact_author_fax '(33) 0561553003' _publ_contact_author_email costes@lcc-toulouse.fr _publ_requested_coeditor_name ? _publ_referenced_number ' ' _publ_section_title ; An original 1D Cu-Co heterometallic compound: Synthesis, Structure and Magnetic Properties ; loop_ _publ_author_name _publ_author_address J.-P.Costes ; Laboratoire de Chimie de Coordination du CNRS 205 Route de Narbonne 31077 Toulouse Cedex 4 France ; R.Gheorghe ; Inorganic Chemistry Laboratory Faculty of Chemistry University of Bucharest Str. Dumbrava Rosie, nr. 23 020464 Bucharest Romania ; M.Andruh ; Inorganic Chemistry Laboratory Faculty of Chemistry University of Bucharest Str. Dumbrava Rosie, nr. 23 020464 Bucharest Romania ; 'J.-M.Clemente Juan' ; Instituto de Ciencia Molecular Universidad de Valencia C/Doctor Moliner, 50, 46100 Burjassot Spain ; S.Shova ; Department of Chemistry Moldova State University A. Mateevici str. 60 2009 Chisinau Moldova ; data_CuCoL(NCS)2 _database_code_depnum_ccdc_archive 'CCDC 293343' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[CuLCo(NCS)2]' _chemical_formula_sum 'C21 H20 Co Cu N4 O4 S2' _chemical_formula_weight 579.00 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' Co Co 0.3494 0.9721 '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 orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 11.587(2) _cell_length_b 18.303(4) _cell_length_c 21.919(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4648.6(16) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 4250 _cell_measurement_theta_min 3.30 _cell_measurement_theta_max 26.00 _exptl_crystal_description prismatic _exptl_crystal_colour blue _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2352 _exptl_absorpt_coefficient_mu 1.844 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7694 _exptl_absorpt_correction_T_max 0.8665 _exptl_absorpt_process_details 'c.f. r.h. blessing, acta cryst. (1995), a51, 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'fine-focus sealed tube' _diffrn_measurement_method omega-phi _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 32631 _diffrn_reflns_av_R_equivalents 0.1130 _diffrn_reflns_av_sigmaI/netI 0.1136 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.39 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4569 _reflns_number_gt 2664 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0235P)^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 4569 _refine_ls_number_parameters 300 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1352 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.0937 _refine_ls_wR_factor_gt 0.0735 _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_restrained_S_all 0.993 _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 0.97189(5) 0.08907(4) 0.64334(3) 0.02627(18) Uani 1 1 d . . . Co1 Co 0.70898(6) 0.08844(4) 0.60688(3) 0.0307(2) Uani 1 1 d . . . S1 S 0.70361(16) 0.17956(10) 0.40657(7) 0.0528(5) Uani 1 1 d . . . S2 S 0.43850(12) 0.00342(8) 0.75423(7) 0.0360(4) Uani 1 1 d . . . N1 N 1.0656(3) 0.1656(2) 0.68262(18) 0.0245(11) Uani 1 1 d . . . N2 N 1.0986(3) 0.0261(2) 0.61436(19) 0.0265(11) Uani 1 1 d . . . N3 N 0.6833(4) 0.1240(3) 0.5238(2) 0.0450(15) Uani 1 1 d . . . N4 N 0.5889(4) 0.0544(3) 0.6646(2) 0.0369(13) Uani 1 1 d . . . O1 O 0.8327(3) 0.14939(19) 0.64749(16) 0.0294(9) Uani 1 1 d . . . O2 O 0.8556(3) 0.02890(19) 0.60303(16) 0.0278(9) Uani 1 1 d . . . O3 O 0.6305(3) 0.2067(2) 0.63675(18) 0.0437(11) Uani 1 1 d . . . O4 O 0.6714(3) -0.0355(2) 0.56519(17) 0.0435(12) Uani 1 1 d . . . C1 C 0.8214(5) 0.2185(3) 0.6650(2) 0.0232(13) Uani 1 1 d . . . C2 C 0.7132(5) 0.2521(3) 0.6602(2) 0.0304(15) Uani 1 1 d . . . C3 C 0.5156(5) 0.2328(4) 0.6293(3) 0.0518(19) Uani 1 1 d . . . H3A H 0.4818 0.2415 0.6686 0.078 Uiso 1 1 calc R . . H3B H 0.4708 0.1970 0.6078 0.078 Uiso 1 1 calc R . . H3C H 0.5167 0.2775 0.6064 0.078 Uiso 1 1 calc R . . C4 C 0.6967(6) 0.3227(3) 0.6787(3) 0.0429(17) Uani 1 1 d . . . H4 H 0.6235 0.3433 0.6758 0.051 Uiso 1 1 calc R . . C5 C 0.7868(6) 0.3641(4) 0.7016(3) 0.056(2) Uani 1 1 d . . . H5 H 0.7755 0.4124 0.7132 0.067 Uiso 1 1 calc R . . C6 C 0.8923(6) 0.3323(3) 0.7066(3) 0.0474(18) Uani 1 1 d . . . H6 H 0.9530 0.3595 0.7226 0.057 Uiso 1 1 calc R . . C7 C 0.9131(5) 0.2589(3) 0.6884(2) 0.0313(15) Uani 1 1 d . . . C8 C 1.0274(5) 0.2295(3) 0.6955(2) 0.0323(14) Uani 1 1 d . . . H8 H 1.0816 0.2616 0.7117 0.039 Uiso 1 1 calc R . . C9 C 1.1864(4) 0.1510(3) 0.6979(2) 0.0357(15) Uani 1 1 d . . . H9A H 1.1894 0.1204 0.7340 0.043 Uiso 1 1 calc R . . H9B H 1.2242 0.1969 0.7076 0.043 Uiso 1 1 calc R . . C10 C 1.2510(4) 0.1144(3) 0.6476(3) 0.0348(15) Uani 1 1 d . . . H10A H 1.2387 0.1415 0.6102 0.042 Uiso 1 1 calc R . . H10B H 1.3329 0.1163 0.6568 0.042 Uiso 1 1 calc R . . C11 C 1.2175(5) 0.0367(3) 0.6373(3) 0.0489(18) Uani 1 1 d . . . H11A H 1.2709 0.0153 0.6082 0.059 Uiso 1 1 calc R . . H11B H 1.2257 0.0103 0.6754 0.059 Uiso 1 1 calc R . . C12 C 1.0848(5) -0.0281(3) 0.5782(3) 0.0341(15) Uani 1 1 d . . . H12 H 1.1521 -0.0507 0.5650 0.041 Uiso 1 1 calc R . . C13 C 0.9793(5) -0.0586(3) 0.5554(2) 0.0285(14) Uani 1 1 d . . . C14 C 0.9875(5) -0.1213(3) 0.5184(2) 0.0362(15) Uani 1 1 d . . . H14 H 1.0599 -0.1386 0.5070 0.043 Uiso 1 1 calc R . . C15 C 0.8905(6) -0.1572(3) 0.4989(3) 0.0425(16) Uani 1 1 d . . . H15 H 0.8971 -0.1990 0.4750 0.051 Uiso 1 1 calc R . . C16 C 0.7832(6) -0.1311(3) 0.5148(2) 0.0405(16) Uani 1 1 d . . . H16 H 0.7173 -0.1563 0.5027 0.049 Uiso 1 1 calc R . . C17 C 0.7729(5) -0.0683(3) 0.5484(2) 0.0304(15) Uani 1 1 d . . . C18 C 0.8707(5) -0.0311(3) 0.5693(2) 0.0262(14) Uani 1 1 d . . . C19 C 0.5656(5) -0.0732(4) 0.5534(3) 0.076(3) Uani 1 1 d . . . H19A H 0.5531 -0.0760 0.5102 0.115 Uiso 1 1 calc R . . H19B H 0.5029 -0.0472 0.5721 0.115 Uiso 1 1 calc R . . H19C H 0.5698 -0.1216 0.5700 0.115 Uiso 1 1 calc R . . C20 C 0.6917(5) 0.1489(3) 0.4753(3) 0.0330(15) Uani 1 1 d . . . C21 C 0.5267(5) 0.0332(3) 0.7021(3) 0.0308(14) Uani 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 Cu1 0.0203(3) 0.0268(4) 0.0317(4) -0.0024(4) -0.0036(3) -0.0020(4) Co1 0.0196(4) 0.0402(5) 0.0321(4) 0.0022(4) 0.0012(4) -0.0051(4) S1 0.0655(12) 0.0529(11) 0.0400(10) 0.0104(9) 0.0046(10) 0.0167(10) S2 0.0360(9) 0.0386(9) 0.0334(9) -0.0034(8) 0.0052(7) -0.0091(8) N1 0.021(3) 0.029(3) 0.024(3) 0.003(2) 0.003(2) -0.004(2) N2 0.023(3) 0.022(3) 0.035(3) -0.003(2) -0.008(2) 0.001(2) N3 0.027(3) 0.063(4) 0.045(4) 0.002(3) -0.002(3) -0.001(3) N4 0.031(3) 0.042(3) 0.038(3) 0.000(3) 0.008(3) -0.002(3) O1 0.021(2) 0.025(2) 0.042(2) -0.005(2) -0.0037(18) 0.0010(18) O2 0.022(2) 0.027(2) 0.034(2) -0.007(2) -0.0055(18) -0.0049(18) O3 0.030(3) 0.035(2) 0.066(3) 0.004(2) -0.006(2) 0.010(2) O4 0.028(2) 0.057(3) 0.045(3) -0.013(2) 0.000(2) -0.021(2) C1 0.027(3) 0.021(3) 0.021(3) 0.002(3) 0.006(3) -0.004(3) C2 0.026(3) 0.029(4) 0.037(4) 0.006(3) 0.007(3) 0.003(3) C3 0.024(3) 0.072(5) 0.060(5) 0.020(4) 0.005(3) 0.011(4) C4 0.042(4) 0.035(4) 0.052(4) 0.009(3) 0.015(4) 0.012(4) C5 0.053(5) 0.032(4) 0.084(6) -0.008(4) 0.011(4) 0.010(4) C6 0.050(4) 0.030(4) 0.062(5) -0.012(3) 0.003(4) -0.004(4) C7 0.031(4) 0.032(4) 0.031(4) 0.003(3) 0.011(3) 0.000(3) C8 0.037(4) 0.026(3) 0.034(4) -0.001(3) 0.000(3) -0.014(3) C9 0.022(3) 0.046(4) 0.039(4) 0.004(3) -0.011(3) -0.012(3) C10 0.017(3) 0.040(4) 0.047(4) -0.009(3) -0.006(3) -0.003(3) C11 0.029(4) 0.045(4) 0.073(5) -0.015(4) -0.015(4) -0.002(3) C12 0.030(4) 0.027(4) 0.045(4) 0.001(3) 0.004(3) 0.010(3) C13 0.034(4) 0.023(3) 0.029(3) 0.002(3) -0.005(3) -0.004(3) C14 0.046(4) 0.029(3) 0.034(4) 0.000(3) -0.006(3) 0.003(3) C15 0.061(4) 0.032(4) 0.034(4) -0.012(3) -0.004(4) -0.004(4) C16 0.051(4) 0.038(4) 0.033(4) 0.001(3) -0.005(3) -0.022(4) C17 0.036(4) 0.032(4) 0.023(3) -0.002(3) -0.003(3) -0.009(3) C18 0.032(4) 0.026(3) 0.021(3) -0.001(3) -0.005(3) -0.006(3) C19 0.036(4) 0.101(7) 0.092(6) -0.026(5) -0.006(4) -0.028(4) C20 0.019(3) 0.039(4) 0.041(4) -0.003(3) -0.003(3) 0.007(3) C21 0.026(3) 0.033(4) 0.033(4) -0.005(3) -0.009(3) 0.003(3) _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 O2 1.952(3) . ? Cu1 O1 1.957(3) . ? Cu1 N1 1.970(4) . ? Cu1 N2 1.972(4) . ? Cu1 S2 2.7655(16) 6_657 ? Co1 N3 1.957(5) . ? Co1 N4 1.980(5) . ? Co1 O2 2.020(3) . ? Co1 O1 2.023(3) . ? S1 C20 1.613(6) . ? S2 C21 1.628(6) . ? S2 Cu1 2.7655(16) 6_557 ? N1 C8 1.282(6) . ? N1 C9 1.464(6) . ? N2 C12 1.280(6) . ? N2 C11 1.479(6) . ? N3 C20 1.161(6) . ? N4 C21 1.160(6) . ? O1 C1 1.328(6) . ? O2 C18 1.337(6) . ? O3 C2 1.368(6) . ? O3 C3 1.424(6) . ? O4 C17 1.371(6) . ? O4 C19 1.430(6) . ? C1 C7 1.393(7) . ? C1 C2 1.401(7) . ? C2 C4 1.368(7) . ? C4 C5 1.384(8) . ? C5 C6 1.357(7) . ? C6 C7 1.422(8) . ? C7 C8 1.438(7) . ? C9 C10 1.492(7) . ? C10 C11 1.490(7) . ? C12 C13 1.434(7) . ? C13 C18 1.388(7) . ? C13 C14 1.410(7) . ? C14 C15 1.370(7) . ? C15 C16 1.378(7) . ? C16 C17 1.369(7) . ? C17 C18 1.400(7) . ? 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 O2 Cu1 O1 76.72(14) . . ? O2 Cu1 N1 168.36(17) . . ? O1 Cu1 N1 91.88(16) . . ? O2 Cu1 N2 92.22(16) . . ? O1 Cu1 N2 163.47(16) . . ? N1 Cu1 N2 98.38(18) . . ? O2 Cu1 S2 87.19(11) . 6_657 ? O1 Cu1 S2 99.60(11) . 6_657 ? N1 Cu1 S2 97.20(12) . 6_657 ? N2 Cu1 S2 91.98(13) . 6_657 ? N3 Co1 N4 126.32(19) . . ? N3 Co1 O2 105.56(17) . . ? N4 Co1 O2 116.60(17) . . ? N3 Co1 O1 109.49(18) . . ? N4 Co1 O1 112.97(17) . . ? O2 Co1 O1 73.74(13) . . ? C21 S2 Cu1 107.0(2) . 6_557 ? C8 N1 C9 116.5(5) . . ? C8 N1 Cu1 123.7(4) . . ? C9 N1 Cu1 119.9(4) . . ? C12 N2 C11 115.4(5) . . ? C12 N2 Cu1 124.0(4) . . ? C11 N2 Cu1 120.5(4) . . ? C20 N3 Co1 166.0(5) . . ? C21 N4 Co1 173.7(5) . . ? C1 O1 Cu1 129.2(3) . . ? C1 O1 Co1 125.6(3) . . ? Cu1 O1 Co1 104.63(16) . . ? C18 O2 Cu1 128.6(3) . . ? C18 O2 Co1 125.3(3) . . ? Cu1 O2 Co1 104.91(16) . . ? C2 O3 C3 119.7(4) . . ? C17 O4 C19 118.4(5) . . ? O1 C1 C7 122.5(5) . . ? O1 C1 C2 119.0(5) . . ? C7 C1 C2 118.5(5) . . ? O3 C2 C4 125.9(5) . . ? O3 C2 C1 112.9(5) . . ? C4 C2 C1 121.2(6) . . ? C2 C4 C5 121.2(6) . . ? C6 C5 C4 118.4(6) . . ? C5 C6 C7 122.3(6) . . ? C1 C7 C6 118.4(5) . . ? C1 C7 C8 122.9(5) . . ? C6 C7 C8 118.6(5) . . ? N1 C8 C7 129.5(5) . . ? N1 C9 C10 113.1(4) . . ? C11 C10 C9 114.2(5) . . ? N2 C11 C10 114.8(5) . . ? N2 C12 C13 128.7(5) . . ? C18 C13 C14 118.8(5) . . ? C18 C13 C12 123.7(5) . . ? C14 C13 C12 117.4(6) . . ? C15 C14 C13 121.0(6) . . ? C14 C15 C16 119.7(5) . . ? C17 C16 C15 120.4(6) . . ? C16 C17 O4 126.0(6) . . ? C16 C17 C18 120.9(6) . . ? O4 C17 C18 113.2(5) . . ? O2 C18 C13 122.5(5) . . ? O2 C18 C17 118.3(5) . . ? C13 C18 C17 119.1(5) . . ? N3 C20 S1 177.2(6) . . ? N4 C21 S2 179.4(6) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.544 _refine_diff_density_min -0.328 _refine_diff_density_rms 0.077