Electronic Supplementary Information for Dalton Transactions This journal is © The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'En-Qing Gao' _publ_contact_author_address ; Shanghai Key Lab of Green Chemistry and Chemical Process Greening East China Normal University Shanghai 200062 CHINA ; _publ_contact_author_email EQGAO@CHEM.ECNU.EDU.CN _publ_section_title ; A manganese(II) coordination polymer with mixed pyrimidine-2-carboxylate and oxalate bridges: synthesis, structure, and magnetism ; loop_ _publ_author_name 'En-Qing Gao.' 'Ai-Ling Cheng.' 'Yu Ma.' 'Qian Sun.' 'Qi Yue.' ; Jian-Yong Zhang ; # Attachment '666892.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 666892' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H10 Mn2 N4 O10' _chemical_formula_weight 480.12 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 7.595(4) _cell_length_b 11.207(5) _cell_length_c 9.837(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.131(6) _cell_angle_gamma 90.00 _cell_volume 815.5(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 756 _cell_measurement_theta_min 2.797 _cell_measurement_theta_max 26.371 _exptl_crystal_description rod _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.955 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 1.616 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7936 _exptl_absorpt_correction_T_max 0.8551 _exptl_absorpt_process_details 'SADABS (Bruker, 1999)' _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 'CCD area detector' _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 3574 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 25.99 _reflns_number_total 1574 _reflns_number_gt 1364 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0443P)^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 SHELXL _refine_ls_extinction_coef ? _refine_ls_number_reflns 1574 _refine_ls_number_parameters 135 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0355 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0765 _refine_ls_wR_factor_gt 0.0745 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.002 _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 0.22410(5) 0.67155(3) 0.51193(4) 0.02833(15) Uani 1 1 d . . . C1 C 0.4355(3) 0.83926(18) 0.7249(2) 0.0277(5) Uani 1 1 d . . . C2 C 0.3412(3) 0.92485(18) 0.6110(2) 0.0254(5) Uani 1 1 d . . . C3 C 0.1579(3) 0.9494(2) 0.3951(3) 0.0341(5) Uani 1 1 d . . . H3A H 0.0883 0.9177 0.3129 0.041 Uiso 1 1 calc R . . C4 C 0.1756(3) 1.0714(2) 0.4086(3) 0.0347(6) Uani 1 1 d . . . H4A H 0.1190 1.1226 0.3376 0.042 Uiso 1 1 calc R . . C5 C 0.2806(3) 1.1141(2) 0.5313(3) 0.0347(5) Uani 1 1 d . . . H5A H 0.2927 1.1961 0.5442 0.042 Uiso 1 1 calc R . . C6 C 0.5493(3) 0.54745(18) 0.4645(2) 0.0278(5) Uani 1 1 d . . . N1 N 0.2383(2) 0.87494(17) 0.49740(18) 0.0271(4) Uani 1 1 d . . . N2 N 0.3663(3) 1.04121(16) 0.6334(2) 0.0310(4) Uani 1 1 d . . . O1 O 0.5561(2) 0.88170(15) 0.81923(17) 0.0363(4) Uani 1 1 d . . . O2 O 0.3846(2) 0.73328(14) 0.71195(18) 0.0407(4) Uani 1 1 d . . . O3 O 0.4740(2) 0.64652(13) 0.43859(19) 0.0368(4) Uani 1 1 d . . . O4 O 0.6967(2) 0.51688(14) 0.43823(18) 0.0345(4) Uani 1 1 d . . . O5 O -0.0082(2) 0.64828(15) 0.6034(2) 0.0351(4) Uani 1 1 d D . . HW1 H -0.081(3) 0.611(2) 0.546(2) 0.051(9) Uiso 1 1 d D . . HW2 H 0.020(4) 0.626(3) 0.6829(19) 0.081(12) Uiso 1 1 d 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 Mn1 0.0274(2) 0.0200(2) 0.0324(2) -0.00013(13) -0.00418(15) 0.00094(13) C1 0.0268(11) 0.0273(12) 0.0264(12) 0.0002(9) 0.0008(9) 0.0018(9) C2 0.0226(10) 0.0258(11) 0.0258(11) 0.0005(9) 0.0015(9) -0.0004(8) C3 0.0371(12) 0.0308(12) 0.0299(12) 0.0019(10) -0.0021(10) 0.0009(10) C4 0.0385(13) 0.0295(12) 0.0329(13) 0.0068(10) 0.0018(11) 0.0008(10) C5 0.0409(13) 0.0229(11) 0.0391(13) 0.0010(10) 0.0062(11) -0.0022(10) C6 0.0250(11) 0.0223(10) 0.0309(12) -0.0003(9) -0.0048(9) -0.0013(9) N1 0.0299(10) 0.0217(9) 0.0265(10) 0.0006(7) -0.0003(8) -0.0001(7) N2 0.0357(10) 0.0238(9) 0.0306(11) -0.0016(8) 0.0013(9) -0.0032(8) O1 0.0352(9) 0.0345(9) 0.0317(9) -0.0003(7) -0.0083(7) -0.0023(7) O2 0.0483(10) 0.0246(9) 0.0388(10) 0.0053(7) -0.0119(8) -0.0025(7) O3 0.0343(9) 0.0223(8) 0.0526(11) 0.0084(7) 0.0075(8) 0.0029(7) O4 0.0280(8) 0.0265(8) 0.0481(10) 0.0059(7) 0.0062(7) 0.0019(7) O5 0.0349(10) 0.0323(9) 0.0345(10) 0.0043(8) 0.0004(8) -0.0008(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 Mn1 O1 2.1163(17) 4_575 ? Mn1 O5 2.171(2) . ? Mn1 O2 2.1786(18) . ? Mn1 O3 2.1960(19) . ? Mn1 O4 2.2199(18) 3_666 ? Mn1 N1 2.288(2) . ? C1 O1 1.241(3) . ? C1 O2 1.247(3) . ? C1 C2 1.524(3) . ? C2 N2 1.329(3) . ? C2 N1 1.333(3) . ? C3 N1 1.343(3) . ? C3 C4 1.377(3) . ? C3 H3A 0.9300 . ? C4 C5 1.373(3) . ? C4 H4A 0.9300 . ? C5 N2 1.342(3) . ? C5 H5A 0.9300 . ? C6 O3 1.248(3) . ? C6 O4 1.253(3) . ? C6 C6 1.555(4) 3_666 ? O1 Mn1 2.1163(17) 4_676 ? O4 Mn1 2.2199(18) 3_666 ? O5 HW1 0.811(16) . ? O5 HW2 0.801(17) . ? 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 O1 Mn1 O5 87.49(8) 4_575 . ? O1 Mn1 O2 176.68(7) 4_575 . ? O5 Mn1 O2 90.24(8) . . ? O1 Mn1 O3 93.43(7) 4_575 . ? O5 Mn1 O3 164.85(6) . . ? O2 Mn1 O3 89.39(8) . . ? O1 Mn1 O4 90.44(7) 4_575 3_666 ? O5 Mn1 O4 89.95(6) . 3_666 ? O2 Mn1 O4 91.99(6) . 3_666 ? O3 Mn1 O4 74.93(6) . 3_666 ? O1 Mn1 N1 104.62(6) 4_575 . ? O5 Mn1 N1 101.53(6) . . ? O2 Mn1 N1 73.46(6) . . ? O3 Mn1 N1 92.88(6) . . ? O4 Mn1 N1 161.31(6) 3_666 . ? O1 C1 O2 126.9(2) . . ? O1 C1 C2 116.87(19) . . ? O2 C1 C2 116.18(19) . . ? N2 C2 N1 125.8(2) . . ? N2 C2 C1 118.03(19) . . ? N1 C2 C1 116.14(18) . . ? N1 C3 C4 121.8(2) . . ? N1 C3 H3A 119.1 . . ? C4 C3 H3A 119.1 . . ? C5 C4 C3 117.1(2) . . ? C5 C4 H4A 121.5 . . ? C3 C4 H4A 121.5 . . ? N2 C5 C4 122.1(2) . . ? N2 C5 H5A 118.9 . . ? C4 C5 H5A 118.9 . . ? O3 C6 O4 126.2(2) . . ? O3 C6 C6 117.1(2) . 3_666 ? O4 C6 C6 116.7(2) . 3_666 ? C2 N1 C3 116.6(2) . . ? C2 N1 Mn1 113.12(14) . . ? C3 N1 Mn1 130.23(15) . . ? C2 N2 C5 116.5(2) . . ? C1 O1 Mn1 138.94(15) . 4_676 ? C1 O2 Mn1 119.47(14) . . ? C6 O3 Mn1 115.89(15) . . ? C6 O4 Mn1 115.13(14) . 3_666 ? Mn1 O5 HW1 105(2) . . ? Mn1 O5 HW2 112(3) . . ? HW1 O5 HW2 121(3) . . ? 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 O1 C1 C2 N2 -13.4(3) . . . . ? O2 C1 C2 N2 167.7(2) . . . . ? O1 C1 C2 N1 167.4(2) . . . . ? O2 C1 C2 N1 -11.6(3) . . . . ? N1 C3 C4 C5 0.4(4) . . . . ? C3 C4 C5 N2 1.5(4) . . . . ? N2 C2 N1 C3 2.2(3) . . . . ? C1 C2 N1 C3 -178.54(19) . . . . ? N2 C2 N1 Mn1 -176.63(18) . . . . ? C1 C2 N1 Mn1 2.6(2) . . . . ? C4 C3 N1 C2 -2.1(3) . . . . ? C4 C3 N1 Mn1 176.52(17) . . . . ? O1 Mn1 N1 C2 -179.54(15) 4_575 . . . ? O5 Mn1 N1 C2 90.06(16) . . . . ? O2 Mn1 N1 C2 3.27(15) . . . . ? O3 Mn1 N1 C2 -85.23(16) . . . . ? O4 Mn1 N1 C2 -36.8(3) 3_666 . . . ? O1 Mn1 N1 C3 1.8(2) 4_575 . . . ? O5 Mn1 N1 C3 -88.6(2) . . . . ? O2 Mn1 N1 C3 -175.4(2) . . . . ? O3 Mn1 N1 C3 96.1(2) . . . . ? O4 Mn1 N1 C3 144.5(2) 3_666 . . . ? N1 C2 N2 C5 -0.5(3) . . . . ? C1 C2 N2 C5 -179.7(2) . . . . ? C4 C5 N2 C2 -1.4(4) . . . . ? O2 C1 O1 Mn1 -7.8(4) . . . 4_676 ? C2 C1 O1 Mn1 173.32(16) . . . 4_676 ? O1 C1 O2 Mn1 -163.67(19) . . . . ? C2 C1 O2 Mn1 15.2(3) . . . . ? O1 Mn1 O2 C1 -65.5(12) 4_575 . . . ? O5 Mn1 O2 C1 -112.45(18) . . . . ? O3 Mn1 O2 C1 82.70(18) . . . . ? O4 Mn1 O2 C1 157.59(18) 3_666 . . . ? N1 Mn1 O2 C1 -10.48(17) . . . . ? O4 C6 O3 Mn1 -176.27(18) . . . . ? C6 C6 O3 Mn1 4.0(3) 3_666 . . . ? O1 Mn1 O3 C6 -93.89(16) 4_575 . . . ? O5 Mn1 O3 C6 -0.8(3) . . . . ? O2 Mn1 O3 C6 87.85(16) . . . . ? O4 Mn1 O3 C6 -4.37(15) 3_666 . . . ? N1 Mn1 O3 C6 161.26(15) . . . . ? O3 C6 O4 Mn1 -176.12(17) . . . 3_666 ? C6 C6 O4 Mn1 3.6(3) 3_666 . . 3_666 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 HW2 N2 0.801(17) 2.052(19) 2.834(3) 165(4) 2_546 O5 HW1 O4 0.811(16) 2.068(19) 2.860(3) 165(3) 1_455 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.459 _refine_diff_density_min -0.287 _refine_diff_density_rms 0.064