# 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_j342 _database_code_CSD 188646 _journal_coden_Cambridge 440 _journal_volume ? _journal_year ? _journal_page_first ? _publ_requested_journal 'New Journal of Chemistry' loop_ _publ_author_name 'Qihua Zhao' 'Haifang Li' 'Xiaofeng Wang' 'Zhida Chen' _publ_contact_author_name 'Prof Zhida Chen' _publ_contact_author_address ; Prof Zhida Chen Chemsitry Peking University Peking University, Department of Ch Beijing 100871 CHINA ; _publ_contact_author_email 'ZDCHEN@PKU.EDU.CN' _publ_section_title ; Synthesis and structure of a one-dimensional cobalt(II) coordination polymer with 1,3-bis(1,2,4-triazol-1-yl)propane ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H10 Co0.50 N7 S' _chemical_formula_weight 265.76 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' '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' _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 8.6002(4) _cell_length_b 9.6688(3) _cell_length_c 7.8745(5) _cell_angle_alpha 107.718(4) _cell_angle_beta 112.927(2) _cell_angle_gamma 77.416(2) _cell_volume 570.77(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4545 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'block' _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 273 _exptl_absorpt_coefficient_mu 0.972 _exptl_absorpt_correction_type 'Empirical' _exptl_absorpt_correction_T_min 0.7882 _exptl_absorpt_correction_T_max 1.1287 _exptl_special_details ; ABSCOR by T.Higashi 8 March, 1995 ; _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 'Rigaku RAXIS RAPID IP' _diffrn_measurement_method 'Oscillation' _diffrn_detector_area_resol_mean '100x100 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4545 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_av_sigmaI/netI 0.0739 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.47 _reflns_number_total 2456 _reflns_number_gt 1646 _reflns_threshold_expression >2sigma(I) _computing_data_collection ;Molecular Structure Corporation (1994) MSC/AFC Diffractometer Control Software MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; _computing_cell_refinement ;Molecular Structure Corporation (1994) MSC/AFC Diffractometer Control Software MSC, 3200 Research Forest Drive, The Woodlands, TX 77381 USA. ; _computing_data_reduction ;Sheldrick, G. M. (1997) SHELXS97, Program for the Solution of Crystal Structure, University of Gottingen, Germany. ; _computing_structure_solution ;Sheldrick, G. M. (1997) SHELXS97, Program for the Solution of Crystal Structure, University of Gottingen, Germany. ; _computing_structure_refinement ;Sheldrick, G. M. (1997) SHELXL97, Program for the Refinement of Crystal Structure, University of Gottingen, Germany. ; _computing_molecular_graphics ;Interactive Molecular Graphics XP, Virsion 4.2 for MSDOS (1990), Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. ; _computing_publication_material ;Sheldrick, G. M. (1997) SHELXL97, Program for the refinement of Crystal Structure, University of Gottingen, Germany. ; _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^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens hydrogen atoms are generated by HFIX instructions _refine_ls_hydrogen_treatment hydrogen coordinates ride on the coordinates of the previous atom, the isotropic U values are 1.2 OR 1.5 time over the U values of the previous atom. _refine_ls_extinction_method SHELXL97 _refine_ls_extinction_coef 0.002(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2456 _refine_ls_number_parameters 152 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0749 _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.0929 _refine_ls_wR_factor_gt 0.0833 _refine_ls_goodness_of_fit_ref 0.842 _refine_ls_restrained_S_all 0.842 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.0000 0.0000 0.0000 0.02666(18) Uani 1 d S . . S1 S 0.03249(13) -0.37439(11) 0.29011(15) 0.0720(3) Uani 1 d . . . N1 N -0.1860(3) 0.1555(2) 0.1011(3) 0.0298(5) Uani 1 d . . . N2 N -0.3952(3) 0.2494(3) 0.2191(4) 0.0449(6) Uani 1 d . . . N3 N -0.3023(3) 0.3564(2) 0.2426(3) 0.0321(5) Uani 1 d . . . N4 N -0.3962(3) 0.8248(2) 0.4769(3) 0.0310(5) Uani 1 d . . . N5 N -0.3336(3) 0.8979(3) 0.3995(3) 0.0405(6) Uani 1 d . . . N6 N -0.1863(3) 0.9301(2) 0.7152(3) 0.0303(5) Uani 1 d . . . N7 N -0.0568(3) -0.1648(2) 0.0824(3) 0.0385(6) Uani 1 d . . . C1 C -0.3185(4) 0.1307(3) 0.1360(4) 0.0393(7) Uani 1 d . . . H1 H -0.3522 0.0383 0.1041 0.047 Uiso 1 calc R . . C2 C -0.1803(3) 0.2984(3) 0.1719(4) 0.0339(6) Uani 1 d . . . H2 H -0.1012 0.3503 0.1716 0.041 Uiso 1 calc R . . C3 C -0.3354(4) 0.5065(3) 0.3489(4) 0.0374(7) Uani 1 d . . . H3A H -0.2350 0.5559 0.3923 0.045 Uiso 1 calc R . . H3B H -0.3559 0.5034 0.4603 0.045 Uiso 1 calc R . . C4 C -0.4848(4) 0.5936(3) 0.2339(4) 0.0391(7) Uani 1 d . . . H4A H -0.5798 0.5358 0.1685 0.047 Uiso 1 calc R . . H4B H -0.4553 0.6155 0.1385 0.047 Uiso 1 calc R . . C5 C -0.5375(3) 0.7357(3) 0.3589(4) 0.0369(6) Uani 1 d . . . H5A H -0.6274 0.7923 0.2788 0.044 Uiso 1 calc R . . H5B H -0.5829 0.7131 0.4413 0.044 Uiso 1 calc R . . C6 C -0.3083(3) 0.8447(3) 0.6626(4) 0.0318(6) Uani 1 d . . . H6 H -0.3290 0.8048 0.7442 0.038 Uiso 1 calc R . . C7 C -0.2074(4) 0.9582(3) 0.5484(4) 0.0384(7) Uani 1 d . . . H7 H -0.1385 1.0156 0.5392 0.046 Uiso 1 calc R . . C8 C -0.0234(4) -0.2540(3) 0.1661(4) 0.0349(6) Uani 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 Co1 0.0297(3) 0.0202(3) 0.0306(3) 0.0060(2) 0.0126(2) -0.0001(2) S1 0.0730(7) 0.0657(6) 0.0851(7) 0.0521(6) 0.0082(6) -0.0119(5) N1 0.0311(12) 0.0236(11) 0.0359(12) 0.0068(9) 0.0148(10) -0.0001(10) N2 0.0420(15) 0.0378(13) 0.0600(17) 0.0042(12) 0.0294(13) -0.0037(12) N3 0.0326(12) 0.0241(11) 0.0376(13) 0.0045(9) 0.0142(11) 0.0005(10) N4 0.0339(13) 0.0265(11) 0.0286(12) 0.0040(9) 0.0119(10) 0.0025(10) N5 0.0481(15) 0.0410(13) 0.0337(13) 0.0102(11) 0.0159(12) -0.0031(12) N6 0.0341(13) 0.0247(11) 0.0318(12) 0.0047(9) 0.0149(10) 0.0003(10) N7 0.0439(14) 0.0312(12) 0.0445(14) 0.0088(11) 0.0194(12) -0.0055(11) C1 0.0408(17) 0.0276(14) 0.0527(18) 0.0047(13) 0.0223(15) -0.0061(13) C2 0.0338(15) 0.0279(13) 0.0408(16) 0.0059(12) 0.0163(13) -0.0021(12) C3 0.0378(16) 0.0326(14) 0.0341(15) 0.0003(12) 0.0127(13) 0.0005(13) C4 0.0414(17) 0.0323(14) 0.0335(15) 0.0017(12) 0.0098(13) 0.0008(13) C5 0.0324(15) 0.0302(13) 0.0366(15) 0.0032(12) 0.0064(13) 0.0019(12) C6 0.0372(16) 0.0263(13) 0.0293(14) 0.0044(11) 0.0126(12) 0.0001(12) C7 0.0434(17) 0.0345(15) 0.0414(17) 0.0081(13) 0.0196(14) -0.0051(13) C8 0.0394(16) 0.0273(13) 0.0409(16) 0.0077(12) 0.0149(13) -0.0086(12) _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 Co1 N7 2.101(2) 2 ? Co1 N7 2.101(2) . ? Co1 N1 2.160(2) . ? Co1 N1 2.160(2) 2 ? Co1 N6 2.191(2) 2_566 ? Co1 N6 2.191(2) 1_544 ? S1 C8 1.620(3) . ? N1 C2 1.328(3) . ? N1 C1 1.355(3) . ? N2 C1 1.315(4) . ? N2 N3 1.368(3) . ? N3 C2 1.317(3) . ? N3 C3 1.468(3) . ? N4 C6 1.333(3) . ? N4 N5 1.359(3) . ? N4 C5 1.474(3) . ? N5 C7 1.327(4) . ? N6 C6 1.335(3) . ? N6 C7 1.357(3) . ? N6 Co1 2.191(2) 1_566 ? N7 C8 1.162(3) . ? C3 C4 1.505(4) . ? C4 C5 1.521(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 N7 Co1 N7 180.0 2 . ? N7 Co1 N1 89.27(8) 2 . ? N7 Co1 N1 90.73(8) . . ? N7 Co1 N1 90.73(8) 2 2 ? N7 Co1 N1 89.27(8) . 2 ? N1 Co1 N1 180.0 . 2 ? N7 Co1 N6 89.30(9) 2 2_566 ? N7 Co1 N6 90.70(9) . 2_566 ? N1 Co1 N6 87.11(8) . 2_566 ? N1 Co1 N6 92.89(8) 2 2_566 ? N7 Co1 N6 90.70(9) 2 1_544 ? N7 Co1 N6 89.30(9) . 1_544 ? N1 Co1 N6 92.89(8) . 1_544 ? N1 Co1 N6 87.11(8) 2 1_544 ? N6 Co1 N6 180.0 2_566 1_544 ? C2 N1 C1 103.2(2) . . ? C2 N1 Co1 126.85(18) . . ? C1 N1 Co1 129.18(17) . . ? C1 N2 N3 103.0(2) . . ? C2 N3 N2 109.4(2) . . ? C2 N3 C3 129.4(2) . . ? N2 N3 C3 121.0(2) . . ? C6 N4 N5 109.8(2) . . ? C6 N4 C5 128.9(2) . . ? N5 N4 C5 121.3(2) . . ? C7 N5 N4 102.3(2) . . ? C6 N6 C7 102.2(2) . . ? C6 N6 Co1 127.62(17) . 1_566 ? C7 N6 Co1 130.22(19) . 1_566 ? C8 N7 Co1 154.1(2) . . ? N2 C1 N1 113.8(2) . . ? N3 C2 N1 110.5(2) . . ? N3 C3 C4 113.4(2) . . ? C3 C4 C5 111.5(2) . . ? N4 C5 C4 113.0(2) . . ? N4 C6 N6 110.6(2) . . ? N5 C7 N6 115.1(3) . . ? N7 C8 S1 176.9(3) . . ? _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 0.438 _refine_diff_density_min -0.450 _refine_diff_density_rms 0.089