Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Lin Xu' _publ_contact_author_address ; Department of Chemistry Northeast Normal University Changchun 130024 CHINA ; _publ_contact_author_email LINXU@NENU.EDU.CN _publ_section_title ; A New One-Dimensional Mn(II) Complex Containing Two Enantiomeric Subunits with Mixed Carboxylate, Pyridine and Sulfinate Bridges ; loop_ _publ_author_name 'Lin Xu' 'Guanggang Gao' 'Fengyan Li' 'Xiaosu Qu' 'Yanyan Yang' data_mn _database_code_depnum_ccdc_archive 'CCDC 617790' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H15 Mn N O6 S3' _chemical_formula_sum 'C10 H15 Mn N O6 S3' _chemical_formula_weight 396.35 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pca2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 11.9928(4) _cell_length_b 7.5678(3) _cell_length_c 17.5866(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1596.14(10) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 3153 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 28.37 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 812 _exptl_absorpt_coefficient_mu 1.242 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 'SMART CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9339 _diffrn_reflns_av_R_equivalents 0.0198 _diffrn_reflns_av_sigmaI/netI 0.0262 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 28.37 _reflns_number_total 3153 _reflns_number_gt 2985 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1996)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.0523P)^2^+0.7778P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _refine_ls_number_reflns 3153 _refine_ls_number_parameters 190 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0350 _refine_ls_R_factor_gt 0.0331 _refine_ls_wR_factor_ref 0.0908 _refine_ls_wR_factor_gt 0.0896 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _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 Mn1 Mn 0.66370(3) 0.40839(6) 0.99483(3) 0.02784(12) Uani 1 1 d . . . S1 S 0.42889(6) 0.58278(9) 1.04695(5) 0.02878(17) Uani 1 1 d . . . S2 S 0.76819(8) 0.39043(12) 0.82230(5) 0.0392(2) Uani 1 1 d . . . S3 S 0.55201(8) 0.10493(13) 0.88152(6) 0.0438(2) Uani 1 1 d . . . O1 O 0.33040(16) 0.6837(3) 1.01743(18) 0.0405(7) Uani 1 1 d . . . O2 O 0.50434(17) 0.5412(3) 0.98024(14) 0.0359(5) Uani 1 1 d . . . O3 O 0.7004(2) 0.4934(4) 0.88031(15) 0.0495(7) Uani 1 1 d . . . O4 O 0.60529(19) 0.3525(4) 1.10696(14) 0.0385(5) Uani 1 1 d . . . O5 O 0.5580(2) 0.1718(4) 1.19953(17) 0.0497(7) Uani 1 1 d . . . O6 O 0.6085(3) 0.1474(4) 0.9558(2) 0.0542(7) Uani 1 1 d . . . N1 N 0.2589(2) 0.3505(3) 1.04427(17) 0.0295(5) Uani 1 1 d . . . C1 C 0.4206(2) 0.2345(4) 1.10767(19) 0.0284(6) Uani 1 1 d . . . C2 C 0.3633(3) 0.0771(5) 1.1219(3) 0.0396(9) Uani 1 1 d . . . H2 H 0.3976 -0.0138 1.1487 0.048 Uiso 1 1 calc R . . C3 C 0.2549(3) 0.0575(5) 1.0956(3) 0.0478(10) Uani 1 1 d . . . H3 H 0.2160 -0.0474 1.1031 0.057 Uiso 1 1 calc R . . C4 C 0.3648(2) 0.3662(4) 1.06751(18) 0.0252(6) Uani 1 1 d . . . C5 C 0.2066(3) 0.1975(4) 1.0580(2) 0.0403(8) Uani 1 1 d . . . H5 H 0.1334 0.1852 1.0413 0.048 Uiso 1 1 calc R . . C6 C 0.5377(3) 0.2538(4) 1.1411(2) 0.0304(6) Uani 1 1 d . . . C7 C 0.6951(4) 0.4186(9) 0.7357(3) 0.0676(16) Uani 1 1 d . . . H7A H 0.6269 0.3523 0.7373 0.101 Uiso 1 1 calc R . . H7B H 0.7404 0.3773 0.6943 0.101 Uiso 1 1 calc R . . H7C H 0.6784 0.5416 0.7285 0.101 Uiso 1 1 calc R . . C8 C 0.8864(4) 0.5212(9) 0.8050(4) 0.0776(17) Uani 1 1 d . . . H8A H 0.9342 0.5190 0.8488 0.116 Uiso 1 1 calc R . . H8B H 0.8637 0.6405 0.7949 0.116 Uiso 1 1 calc R . . H8C H 0.9260 0.4754 0.7618 0.116 Uiso 1 1 calc R . . C9 C 0.6028(5) -0.1044(7) 0.8529(4) 0.0778(19) Uani 1 1 d . . . H9A H 0.6796 -0.0939 0.8381 0.117 Uiso 1 1 calc R . . H9B H 0.5597 -0.1466 0.8106 0.117 Uiso 1 1 calc R . . H9C H 0.5966 -0.1861 0.8944 0.117 Uiso 1 1 calc R . . C10 C 0.4135(4) 0.0396(9) 0.9039(4) 0.0723(15) Uani 1 1 d . . . H10A H 0.3716 0.1409 0.9202 0.108 Uiso 1 1 calc R . . H10B H 0.4150 -0.0465 0.9440 0.108 Uiso 1 1 calc R . . H10C H 0.3790 -0.0108 0.8597 0.108 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 Mn1 0.0180(2) 0.0338(2) 0.0318(2) -0.0026(2) 0.00184(18) -0.00090(16) S1 0.0166(3) 0.0279(3) 0.0418(4) -0.0006(3) 0.0021(3) -0.0020(2) S2 0.0406(5) 0.0435(5) 0.0336(5) -0.0009(4) 0.0040(4) 0.0098(4) S3 0.0422(5) 0.0411(5) 0.0480(6) 0.0018(4) -0.0094(4) -0.0039(3) O1 0.0183(10) 0.0275(11) 0.076(2) 0.0082(11) 0.0023(10) 0.0024(8) O2 0.0199(10) 0.0490(13) 0.0389(14) 0.0089(11) 0.0056(9) 0.0047(9) O3 0.0561(17) 0.0570(17) 0.0354(14) 0.0034(12) 0.0169(13) 0.0181(13) O4 0.0233(11) 0.0605(15) 0.0319(13) 0.0037(12) -0.0042(9) -0.0066(11) O5 0.0400(14) 0.0631(19) 0.0460(16) 0.0174(14) -0.0104(12) -0.0042(13) O6 0.0606(17) 0.0409(14) 0.0612(19) -0.0081(14) -0.0229(15) -0.0069(13) N1 0.0182(11) 0.0313(12) 0.0391(14) 0.0014(12) -0.0005(11) -0.0017(10) C1 0.0203(13) 0.0314(15) 0.0336(16) -0.0029(13) 0.0027(12) 0.0022(11) C2 0.0296(17) 0.0318(17) 0.058(3) 0.0077(15) -0.0035(16) 0.0006(13) C3 0.0326(18) 0.0334(16) 0.077(3) 0.0087(18) -0.0035(19) -0.0103(14) C4 0.0161(12) 0.0284(13) 0.0311(15) -0.0032(12) 0.0049(11) -0.0013(10) C5 0.0209(14) 0.0352(16) 0.065(3) 0.0028(17) -0.0042(16) -0.0055(12) C6 0.0232(14) 0.0347(16) 0.0332(16) -0.0017(13) 0.0005(12) 0.0027(12) C7 0.045(2) 0.122(5) 0.035(2) -0.003(2) 0.0032(19) 0.015(3) C8 0.053(3) 0.100(4) 0.080(4) -0.038(3) 0.014(3) -0.025(3) C9 0.071(4) 0.073(4) 0.089(4) -0.044(3) -0.024(3) 0.022(3) C10 0.053(3) 0.085(4) 0.079(4) 0.011(3) -0.006(2) -0.025(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 Mn1 O4 2.135(3) . ? Mn1 O1 2.154(2) 3_565 ? Mn1 O3 2.160(3) . ? Mn1 O2 2.174(2) . ? Mn1 O6 2.194(3) . ? Mn1 N1 2.321(3) 3_565 ? S1 O1 1.499(2) . ? S1 O2 1.515(2) . ? S1 C4 1.846(3) . ? S2 O3 1.520(3) . ? S2 C8 1.755(5) . ? S2 C7 1.770(5) . ? S3 O6 1.506(3) . ? S3 C9 1.770(5) . ? S3 C10 1.778(5) . ? O1 Mn1 2.154(2) 3_465 ? O4 C6 1.255(4) . ? O5 C6 1.225(4) . ? N1 C5 1.339(4) . ? N1 C4 1.340(4) . ? N1 Mn1 2.321(3) 3_465 ? C1 C4 1.393(4) . ? C1 C2 1.398(5) . ? C1 C6 1.529(4) . ? C2 C3 1.388(5) . ? C3 C5 1.377(5) . ? 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 O4 Mn1 O1 94.01(11) . 3_565 ? O4 Mn1 O3 170.83(10) . . ? O1 Mn1 O3 94.56(11) 3_565 . ? O4 Mn1 O2 84.96(9) . . ? O1 Mn1 O2 170.75(10) 3_565 . ? O3 Mn1 O2 86.05(10) . . ? O4 Mn1 O6 90.67(13) . . ? O1 Mn1 O6 92.66(10) 3_565 . ? O3 Mn1 O6 92.18(13) . . ? O2 Mn1 O6 96.54(10) . . ? O4 Mn1 N1 88.34(10) . 3_565 ? O1 Mn1 N1 74.26(9) 3_565 3_565 ? O3 Mn1 N1 90.86(12) . 3_565 ? O2 Mn1 N1 96.51(9) . 3_565 ? O6 Mn1 N1 166.77(10) . 3_565 ? O1 S1 O2 107.96(15) . . ? O1 S1 C4 101.09(13) . . ? O2 S1 C4 102.46(14) . . ? O3 S2 C8 105.0(2) . . ? O3 S2 C7 104.5(2) . . ? C8 S2 C7 100.5(3) . . ? O6 S3 C9 106.4(2) . . ? O6 S3 C10 106.7(3) . . ? C9 S3 C10 97.8(3) . . ? S1 O1 Mn1 129.05(13) . 3_465 ? S1 O2 Mn1 121.99(14) . . ? S2 O3 Mn1 125.59(17) . . ? C6 O4 Mn1 140.5(2) . . ? S3 O6 Mn1 126.82(19) . . ? C5 N1 C4 117.8(3) . . ? C5 N1 Mn1 121.1(2) . 3_465 ? C4 N1 Mn1 120.7(2) . 3_465 ? C4 C1 C2 117.6(3) . . ? C4 C1 C6 124.6(3) . . ? C2 C1 C6 117.7(3) . . ? C3 C2 C1 119.5(3) . . ? C5 C3 C2 118.1(3) . . ? N1 C4 C1 123.1(3) . . ? N1 C4 S1 114.4(2) . . ? C1 C4 S1 122.3(2) . . ? N1 C5 C3 123.7(3) . . ? O5 C6 O4 125.0(3) . . ? O5 C6 C1 117.2(3) . . ? O4 C6 C1 117.8(3) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 28.37 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.223 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.074