data_global #------------------ AUTHOR DETAILS -------------------------------------------# # Name and address of author for correspondence _publ_contact_author ; 'Radovanovi\'c, Lidija' Innovation Centre, Faculty of Technology and Metallurgy University of Belgrade Karnegijeva 4 11000 Belgrade Serbia ; _publ_contact_author_phone '+381 11 3303 784' _publ_contact_author_fax '+381 11 3370 387' _publ_contact_author_email 'lradovanovic@tmf.bg.ac.rs' _publ_requested_journal '' _publ_contact_letter ; The manuscript will be submited for publication in the Journal of Molecular Structure. Could you, please, assign CCDC reference number for the structure included. ; # TITLE AND AUTHOR LIST _publ_section_title ; Terephthalate-bridged two-dimensional heteronuclear CuII-MnII complex with terminal 2,2'-dipyridylamine ligand ; loop_ _publ_author_name _publ_author_address 'Radovanovi\'c, Lidija' ; Innovation Centre, Faculty of Technology and Metallurgy University of Belgrade Karnegijeva 4 11000 Belgrade Serbia ; 'Rogan, Jelena' ; Department of General and Inorganic Chemistry Faculty of Technology and Metallurgy University of Belgrade Karnegijeva 4 11000 Belgrade Serbia ; 'Poleti, Dejan' ; Department of General and Inorganic Chemistry Faculty of Technology and Metallurgy University of Belgrade Karnegijeva 4 11000 Belgrade Serbia ; 'Rodi\'c, Marko' ; Faculty of Sciences University of Novi Sad Trg Dositeja Obradovi\'ca 3 21000 Novi Sad Serbia ; 'Jagli\ 2\s(I)' _computing_data_collection 'CrysAlisPro' _computing_cell_refinement 'CrysAlisPro' _computing_data_reduction 'CrysAlisPro' _computing_structure_solution 'SIR-2014' _computing_structure_refinement 'SHELXL-2014/7' _computing_molecular_graphics 'Mercury' _computing_publication_material 'WinGX' _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^)+(0.0306P)^2^+3.9555P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4096 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0269 _refine_ls_wR_factor_ref 0.0702 _refine_ls_wR_factor_gt 0.0683 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1814(2) -0.12462(13) 0.37437(10) 0.0359(5) Uani 1 1 d . . . . . H1 H 0.1408 -0.1252 0.4087 0.043 Uiso 1 1 calc R U . . . C2 C 0.2493(2) -0.19298(14) 0.35962(11) 0.0436(6) Uani 1 1 d . . . . . H2 H 0.2537 -0.2393 0.383 0.052 Uiso 1 1 calc R U . . . C3 C 0.3112(2) -0.19134(16) 0.30902(12) 0.0490(7) Uani 1 1 d . . . . . H3 H 0.3597 -0.2363 0.2983 0.059 Uiso 1 1 calc R U . . . C4 C 0.3009(2) -0.12355(17) 0.27484(11) 0.0464(6) Uani 1 1 d . . . . . H4 H 0.3422 -0.1219 0.2407 0.056 Uiso 1 1 calc R U . . . C5 C 0.22713(19) -0.05632(14) 0.29172(9) 0.0320(5) Uani 1 1 d . . . . . C6 C 0.1228(2) 0.06829(14) 0.25132(9) 0.0311(4) Uani 1 1 d . . . . . C7 C 0.1066(3) 0.10859(18) 0.19944(10) 0.0513(7) Uani 1 1 d . . . . . H7 H 0.159 0.0975 0.1696 0.062 Uiso 1 1 calc R U . . . C8 C 0.0127(3) 0.16422(19) 0.19378(11) 0.0586(8) Uani 1 1 d . . . . . H8 H 0.0002 0.1915 0.1598 0.07 Uiso 1 1 calc R U . . . C9 C -0.0631(2) 0.17959(17) 0.23858(10) 0.0477(6) Uani 1 1 d . . . . . H9 H -0.1288 0.2163 0.2352 0.057 Uiso 1 1 calc R U . . . C10 C -0.0405(2) 0.14015(14) 0.28801(9) 0.0335(5) Uani 1 1 d . . . . . H10 H -0.0919 0.1512 0.3183 0.04 Uiso 1 1 calc R U . . . C11 C 0.28647(18) 0.05389(13) 0.43766(9) 0.0281(4) Uani 1 1 d . . . . . C12 C 0.39528(17) 0.02722(13) 0.47177(9) 0.0257(4) Uani 1 1 d . . . . . C13 C 0.38793(19) -0.03756(15) 0.50957(10) 0.0350(5) Uani 1 1 d . . . . . H13 H 0.3128 -0.0632 0.5163 0.042 Uiso 1 1 calc R U . . . C14 C 0.50826(19) 0.06468(15) 0.46236(10) 0.0368(5) Uani 1 1 d . . . . . H14 H 0.5143 0.1085 0.4369 0.044 Uiso 1 1 calc R U . . . C15 C -0.05269(17) 0.16584(12) 0.44071(8) 0.0228(4) Uani 1 1 d . . . . . C16 C -0.12707(18) 0.24370(12) 0.43221(8) 0.0257(4) Uani 1 1 d . . . . . C17 C -0.4130(2) -0.19632(14) 0.39494(11) 0.0392(6) Uani 1 1 d . . . . . H17 H -0.4895 -0.202 0.3781 0.047 Uiso 1 1 calc R U . . . C18 C -0.2609(2) -0.24556(13) 0.45837(9) 0.0341(5) Uani 1 1 d . . . . . H18 H -0.2348 -0.2839 0.4851 0.041 Uiso 1 1 calc R U . . . C19 C -0.14617(19) -0.04799(12) 0.38968(8) 0.0255(4) Uani 1 1 d . . . . . C20 C -0.22635(18) -0.11963(12) 0.40647(8) 0.0251(4) Uani 1 1 d . . . . . C21 C -0.3411(2) -0.12827(14) 0.38248(10) 0.0392(6) Uani 1 1 d . . . . . H21 H -0.3698 -0.0879 0.3578 0.047 Uiso 1 1 calc R U . . . C22 C -0.1877(2) -0.17845(13) 0.44512(9) 0.0330(5) Uani 1 1 d . . . . . H22 H -0.1115 -0.1726 0.4623 0.04 Uiso 1 1 calc R U . . . N1 N 0.17057(16) -0.05604(10) 0.34135(7) 0.0290(4) Uani 1 1 d . . . . . N2 N 0.05288(15) 0.08569(10) 0.29542(7) 0.0256(4) Uani 1 1 d . . . . . N3 N 0.2141(2) 0.00915(13) 0.25515(9) 0.0401(5) Uani 1 1 d . . . . . O1 O 0.18066(12) 0.02342(9) 0.45014(6) 0.0281(3) Uani 1 1 d . . . . . O2 O 0.30096(14) 0.09917(12) 0.39630(7) 0.0459(4) Uani 1 1 d . . . . . O3 O 0.02592(13) 0.15161(8) 0.40316(6) 0.0290(3) Uani 1 1 d . . . . . O4 O -0.07492(13) 0.12055(9) 0.48216(6) 0.0301(3) Uani 1 1 d . . . . . O5 O -0.04882(12) -0.03558(8) 0.41780(5) 0.0236(3) Uani 1 1 d . . . . . O6 O -0.17389(18) -0.00486(12) 0.34922(8) 0.0596(6) Uani 1 1 d . . . . . Mn1 Mn 0 0 0.5 0.02082(10) Uani 1 2 d S . P . . Cu1 Cu 0.09294(2) 0.04671(2) 0.37433(2) 0.02114(8) Uani 1 1 d . . . . . H3A H 0.245(3) 0.0032(16) 0.2279(11) 0.038(7) Uiso 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 C1 0.0367(12) 0.0270(11) 0.0440(13) 0.0037(9) -0.0037(10) 0.0055(9) C2 0.0445(14) 0.0270(12) 0.0592(15) -0.0035(11) -0.0173(12) 0.0087(10) C3 0.0415(14) 0.0393(14) 0.0664(17) -0.0218(13) -0.0142(13) 0.0192(11) C4 0.0386(13) 0.0527(16) 0.0480(14) -0.0184(12) 0.0029(11) 0.0136(12) C5 0.0254(10) 0.0333(12) 0.0373(11) -0.0071(9) 0.0007(9) 0.0032(9) C6 0.0350(11) 0.0315(11) 0.0269(10) -0.0011(9) 0.0019(9) -0.0042(9) C7 0.0708(18) 0.0575(17) 0.0256(12) 0.0042(11) 0.0070(12) 0.0022(15) C8 0.083(2) 0.0616(18) 0.0310(13) 0.0137(13) -0.0127(14) 0.0090(16) C9 0.0497(15) 0.0524(16) 0.0411(14) 0.0086(12) -0.0156(12) 0.0111(12) C10 0.0283(11) 0.0378(12) 0.0345(11) 0.0025(10) -0.0062(9) 0.0043(9) C11 0.0211(10) 0.0301(11) 0.0332(11) -0.0012(9) -0.0039(8) 0.0020(8) C12 0.0180(9) 0.0291(10) 0.0300(10) 0.0008(8) -0.0035(8) 0.0000(8) C13 0.0174(9) 0.0418(13) 0.0457(13) 0.0129(10) -0.0033(9) -0.0069(9) C14 0.0240(10) 0.0414(13) 0.0449(13) 0.0205(11) -0.0056(9) -0.0040(9) C15 0.0222(9) 0.0199(9) 0.0264(10) 0.0002(8) -0.0047(8) 0.0041(8) C16 0.0272(10) 0.0224(10) 0.0274(10) 0.0027(8) 0.0006(8) 0.0074(8) C17 0.0276(11) 0.0352(12) 0.0547(14) 0.0167(11) -0.0189(10) -0.0137(9) C18 0.0383(12) 0.0277(11) 0.0364(11) 0.0138(9) -0.0139(10) -0.0104(9) C19 0.0266(10) 0.0266(10) 0.0233(9) 0.0045(8) -0.0065(8) -0.0087(8) C20 0.0253(10) 0.0239(10) 0.0263(10) 0.0039(8) -0.0061(8) -0.0074(8) C21 0.0351(12) 0.0320(12) 0.0504(14) 0.0204(10) -0.0205(10) -0.0132(10) C22 0.0302(11) 0.0306(11) 0.0383(12) 0.0110(9) -0.0160(9) -0.0103(9) N1 0.0281(9) 0.0262(9) 0.0328(9) -0.0011(7) 0.0015(7) 0.0051(7) N2 0.0250(8) 0.0266(9) 0.0252(8) 0.0019(7) -0.0008(7) -0.0009(7) N3 0.0440(12) 0.0443(12) 0.0321(11) -0.0002(9) 0.0182(9) 0.0068(9) O1 0.0163(6) 0.0294(7) 0.0387(8) -0.0020(6) -0.0048(6) 0.0013(6) O2 0.0301(8) 0.0634(11) 0.0441(9) 0.0228(9) -0.0057(7) 0.0045(8) O3 0.0288(7) 0.0232(7) 0.0352(8) 0.0030(6) 0.0047(6) 0.0092(6) O4 0.0367(8) 0.0262(7) 0.0274(7) 0.0066(6) 0.0008(6) 0.0110(6) O5 0.0205(6) 0.0276(7) 0.0226(7) 0.0020(6) -0.0042(5) -0.0074(6) O6 0.0596(12) 0.0654(13) 0.0537(11) 0.0396(10) -0.0351(10) -0.0384(10) Mn1 0.0240(2) 0.0196(2) 0.0189(2) 0.00285(16) -0.00546(16) 0.00202(16) Cu1 0.02146(13) 0.02104(13) 0.02093(13) 0.00174(9) 0.00080(9) 0.00489(9) _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 C1 N1 1.357(3) . ? C1 C2 1.368(3) . ? C1 H1 0.93 . ? C2 C3 1.383(4) . ? C2 H2 0.93 . ? C3 C4 1.363(4) . ? C3 H3 0.93 . ? C4 C5 1.404(3) . ? C4 H4 0.93 . ? C5 N1 1.334(3) . ? C5 N3 1.372(3) . ? C6 N2 1.328(3) . ? C6 N3 1.378(3) . ? C6 C7 1.407(3) . ? C7 C8 1.364(4) . ? C7 H7 0.93 . ? C8 C9 1.373(4) . ? C8 H8 0.93 . ? C9 C10 1.360(3) . ? C9 H9 0.93 . ? C10 N2 1.353(3) . ? C10 H10 0.93 . ? C11 O2 1.235(3) . ? C11 O1 1.288(2) . ? C11 C12 1.500(3) . ? C12 C13 1.377(3) . ? C12 C14 1.389(3) . ? C13 C14 1.385(3) 5_656 ? C13 H13 0.93 . ? C14 C13 1.385(3) 5_656 ? C14 H14 0.93 . ? C15 O4 1.250(2) . ? C15 O3 1.260(2) . ? C15 C16 1.502(3) . ? C16 C17 1.380(3) 7_565 ? C16 C18 1.382(3) 7_565 ? C17 C21 1.376(3) . ? C17 C16 1.380(3) 7 ? C17 H17 0.93 . ? C18 C22 1.376(3) . ? C18 C16 1.382(3) 7 ? C18 H18 0.93 . ? C19 O6 1.225(2) . ? C19 O5 1.271(2) . ? C19 C20 1.498(3) . ? C20 C21 1.382(3) . ? C20 C22 1.384(3) . ? C21 H21 0.93 . ? C22 H22 0.93 . ? N1 Cu1 2.0120(17) . ? N2 Cu1 2.0299(17) . ? N3 H3A 0.74(3) . ? O1 Cu1 2.0788(15) . ? O1 Mn1 2.3308(14) . ? O3 Cu1 1.9582(14) . ? O4 Mn1 2.1408(14) . ? O5 Mn1 2.1095(13) . ? O5 Cu1 2.2810(13) . ? Mn1 O5 2.1096(13) 5_556 ? Mn1 O4 2.1408(14) 5_556 ? Mn1 O1 2.3308(14) 5_556 ? 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 C1 C2 123.1(2) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? C1 C2 C3 118.2(2) . . ? C1 C2 H2 120.9 . . ? C3 C2 H2 120.9 . . ? C4 C3 C2 119.8(2) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 119.2(2) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? N1 C5 N3 120.88(19) . . ? N1 C5 C4 121.4(2) . . ? N3 C5 C4 117.7(2) . . ? N2 C6 N3 120.4(2) . . ? N2 C6 C7 121.8(2) . . ? N3 C6 C7 117.7(2) . . ? C8 C7 C6 118.8(2) . . ? C8 C7 H7 120.6 . . ? C6 C7 H7 120.6 . . ? C7 C8 C9 119.5(2) . . ? C7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? C10 C9 C8 118.8(2) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? N2 C10 C9 123.3(2) . . ? N2 C10 H10 118.3 . . ? C9 C10 H10 118.3 . . ? O2 C11 O1 121.49(19) . . ? O2 C11 C12 119.96(18) . . ? O1 C11 C12 118.35(18) . . ? C13 C12 C14 118.91(19) . . ? C13 C12 C11 121.57(18) . . ? C14 C12 C11 119.36(19) . . ? C12 C13 C14 120.4(2) . 5_656 ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 5_656 . ? C13 C14 C12 120.7(2) 5_656 . ? C13 C14 H14 119.6 5_656 . ? C12 C14 H14 119.6 . . ? O4 C15 O3 126.04(17) . . ? O4 C15 C16 118.99(17) . . ? O3 C15 C16 114.94(17) . . ? C17 C16 C18 118.91(18) 7_565 7_565 ? C17 C16 C15 119.65(18) 7_565 . ? C18 C16 C15 121.31(18) 7_565 . ? C21 C17 C16 120.71(19) . 7 ? C21 C17 H17 119.6 . . ? C16 C17 H17 119.6 7 . ? C22 C18 C16 120.41(19) . 7 ? C22 C18 H18 119.8 . . ? C16 C18 H18 119.8 7 . ? O6 C19 O5 122.21(18) . . ? O6 C19 C20 119.97(18) . . ? O5 C19 C20 117.80(17) . . ? C21 C20 C22 118.88(18) . . ? C21 C20 C19 119.62(18) . . ? C22 C20 C19 121.50(17) . . ? C17 C21 C20 120.4(2) . . ? C17 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C18 C22 C20 120.58(19) . . ? C18 C22 H22 119.7 . . ? C20 C22 H22 119.7 . . ? C5 N1 C1 118.13(19) . . ? C5 N1 Cu1 122.93(15) . . ? C1 N1 Cu1 118.23(15) . . ? C6 N2 C10 117.65(18) . . ? C6 N2 Cu1 123.06(14) . . ? C10 N2 Cu1 118.79(14) . . ? C5 N3 C6 130.1(2) . . ? C5 N3 H3A 114(2) . . ? C6 N3 H3A 111(2) . . ? C11 O1 Cu1 98.22(13) . . ? C11 O1 Mn1 159.39(14) . . ? Cu1 O1 Mn1 94.81(5) . . ? C15 O3 Cu1 131.19(13) . . ? C15 O4 Mn1 127.41(13) . . ? C19 O5 Mn1 138.00(13) . . ? C19 O5 Cu1 114.62(12) . . ? Mn1 O5 Cu1 95.44(5) . . ? O5 Mn1 O5 180.00(7) . 5_556 ? O5 Mn1 O4 87.89(5) . . ? O5 Mn1 O4 92.11(5) 5_556 . ? O5 Mn1 O4 92.11(5) . 5_556 ? O5 Mn1 O4 87.89(5) 5_556 5_556 ? O4 Mn1 O4 180 . 5_556 ? O5 Mn1 O1 77.46(5) . . ? O5 Mn1 O1 102.54(5) 5_556 . ? O4 Mn1 O1 94.33(5) . . ? O4 Mn1 O1 85.67(5) 5_556 . ? O5 Mn1 O1 102.54(5) . 5_556 ? O5 Mn1 O1 77.46(5) 5_556 5_556 ? O4 Mn1 O1 85.67(5) . 5_556 ? O4 Mn1 O1 94.33(5) 5_556 5_556 ? O1 Mn1 O1 180 . 5_556 ? O3 Cu1 N1 175.77(7) . . ? O3 Cu1 N2 88.89(6) . . ? N1 Cu1 N2 88.87(7) . . ? O3 Cu1 O1 91.18(6) . . ? N1 Cu1 O1 89.96(6) . . ? N2 Cu1 O1 163.78(6) . . ? O3 Cu1 O5 94.84(6) . . ? N1 Cu1 O5 89.37(6) . . ? N2 Cu1 O5 116.96(6) . . ? O1 Cu1 O5 79.20(5) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.355 _refine_diff_density_min -0.43 _refine_diff_density_rms 0.053 # END of CIF