#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011591.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011591 loop_ _publ_author_name 'Okabe, Nobuo' 'Oya, Naomi' _publ_section_title ; Bis(\m-pyridine-2,6-carboxylato-N,O,O':O)bis[triaquamanganese(II)]-- pyridine-2,6-dicarboxylic acid (1/2) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 1416 _journal_page_last 1417 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Mn2 (C7 H3 N O4)2 (H2 O)6], 2C7 H5 N O4' _chemical_formula_moiety 'C14 H18 Mn2 N2 O14,2(C7 H5 N O4)' _chemical_formula_sum 'C28 H28 Mn2 N4 O22' _chemical_formula_weight 882.42 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 97.43(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.166(3) _cell_length_b 14.603(3) _cell_length_c 12.192(3) _cell_measurement_temperature 296 _cell_volume 1618.2(7) _exptl_crystal_density_diffrn 1.811 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 42 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2011591 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 .0303(2) .0196(2) .0219(2) .0019(2) .0116(2) .0002(2) O1 .0470(10) .0245(10) .0330(10) .0054(8) .0274(9) .0031(8) O2 .0340(10) .0189(9) .0225(9) .0033(7) .0159(8) .0014(7) O3 .0400(10) .0235(10) .0310(10) .0017(8) .0174(9) .0078(8) O4 .0460(10) .0227(9) .0320(10) .0028(8) .0232(9) .0033(8) O5 .0550(10) .0490(10) .0400(10) -.0160(10) .0210(10) .0090(10) O6 .0460(10) .0310(10) .0390(10) -.0069(9) .0152(10) .0005(9) O7 .078(2) .0270(10) .0400(10) -.0100(10) .0310(10) -.0009(9) O8 .071(2) .0240(10) .0420(10) -.0006(10) .0400(10) .0015(9) O9 .0500(10) .0270(10) .0330(10) .0073(9) .0241(10) .0086(8) O10 .0370(10) .0260(10) .0295(10) .0005(8) .0084(8) -.0005(8) O11 .0370(10) .0248(10) .0274(10) -.0040(8) .0147(8) -.0030(7) N1 .0260(10) .0210(10) .0162(10) .0015(8) .0082(8) .0024(8) N2 .0240(10) .0250(10) .0230(10) .0002(9) .0090(9) .0026(8) C1 .0270(10) .0180(10) .0200(10) .0009(10) .0073(10) .0009(9) C2 .041(2) .0240(10) .0250(10) .0050(10) .0150(10) .0000(10) C3 .051(2) .0190(10) .0330(10) .0090(10) .0170(10) -.0010(10) C4 .042(2) .0190(10) .0270(10) .0030(10) .0140(10) .0050(10) C5 .0300(10) .0200(10) .0190(10) .0006(10) .0084(10) .0005(9) C6 .0290(10) .0210(10) .0190(10) .0010(10) .0095(10) .0003(9) C7 .0260(10) .0250(10) .0200(10) -.0002(10) .0050(10) .0020(10) C8 .0240(10) .0320(10) .0250(10) .0000(10) .0100(10) .0030(10) C9 .037(2) .038(2) .0300(10) .0050(10) .0180(10) .0020(10) C10 .048(2) .035(2) .034(2) .0070(10) .0180(10) -.0070(10) C11 .040(2) .0250(10) .0340(10) .0020(10) .0110(10) -.0020(10) C12 .0260(10) .0260(10) .0230(10) .0020(10) .0070(10) .0014(10) C13 .0280(10) .035(2) .0350(10) -.0020(10) .0090(10) .0080(10) C14 .0330(10) .0270(10) .0200(10) .0000(10) .0070(10) .0020(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Mn1 .08193(5) .08403(3) .40568(3) .02320(10) Uani ? ? O1 -.2031(2) .14090(10) .6562(2) .0328(5) Uani ? ? O2 -.0740(2) .06720(10) .53900(10) .0242(5) Uani ? ? O3 .1370(2) .35630(10) .2437(2) .0302(5) Uani ? ? O4 .1482(2) .20750(10) .2831(2) .0319(5) Uani ? ? O5 .6277(3) .3966(2) -.2210(2) .0465(7) Uani ? ? O6 .5763(2) .42570(10) -.0496(2) .0377(6) Uani ? ? O7 .2985(3) .07290(10) .0930(2) .0462(7) Uani ? ? O8 .3021(3) .22140(10) .1282(2) .0427(7) Uani ? ? O9 .2510(2) .03250(10) .3119(2) .0350(6) Uani ? ? O10 -.0898(2) .04020(10) .2742(2) .0306(5) Uani ? ? O11 .2742(2) .09620(10) .5468(2) .0287(5) Uani ? ? N1 -.0162(2) .22270(10) .4421(2) .0203(5) Uani ? ? N2 .4542(2) .25890(10) -.0362(2) .0236(5) Uani ? ? C1 -.0992(3) .2279(2) .5242(2) .0215(6) Uani ? ? C2 -.1576(3) .3090(2) .5566(2) .0288(7) Uani ? ? C3 -.1304(4) .3887(2) .5014(2) .0335(8) Uani ? ? C4 -.0452(3) .3842(2) .4156(2) .0287(7) Uani ? ? C5 .0104(3) .3000(2) .3885(2) .0226(6) Uani ? ? C6 -.1282(3) .1381(2) .5787(2) .0222(6) Uani ? ? C7 .1055(3) .2888(2) .2973(2) .0238(6) Uani ? ? C8 .5279(3) .2767(2) -.1221(2) .0265(7) Uani ? ? C9 .5600(3) .2108(2) -.1972(2) .0343(8) Uani ? ? C10 .5170(4) .1215(2) -.1827(3) .0378(8) Uani ? ? C11 .4437(3) .1011(2) -.0938(2) .0324(7) Uani ? ? C12 .4140(3) .1721(2) -.0232(2) .0247(6) Uani ? ? C13 .5806(3) .3731(2) -.1362(2) .0319(7) Uani ? ? C14 .3316(3) .1509(2) .0724(2) .0267(7) Uani ? ? H1 -.2157 .3104 .6158 .0340 Uani ? ? H2 -.1701 .4452 .5216 .0397 Uani ? ? H3 -.0252 .4379 .3761 .0345 Uani ? ? H4 .6096 .2271 -.2582 .0412 Uani ? ? H5 .5375 .0748 -.2329 .0455 Uani ? ? H6 .4139 .0400 -.0807 .0385 Uani ? ? H7 .6120 .4797 -.0697 .0439 Uani ? ? H8 .2302 .2048 .1774 .0439 Uani ? ? H9 .2632 .0516 .2498 .0439 Uani ? ? H10 .2596 -.0288 .3228 .0439 Uani ? ? H11 -.0965 -.0190 .2787 .0439 Uani ? ? H12 -.1867 .0565 .2816 .0439 Uani ? ? H13 .3319 .1379 .5269 .0439 Uani ? ? H14 .2356 .1181 .6015 .0439 Uani ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 O2 . . 2.312(2) yes Mn1 O2 . 3_556 2.313(2) yes Mn1 O4 . . 2.467(2) yes Mn1 O9 . . 2.176(2) yes Mn1 O10 . . 2.192(2) yes Mn1 O11 . . 2.305(2) yes Mn1 N1 . . 2.283(2) yes O1 C6 . . 1.238(3) yes O2 C6 . . 1.271(3) yes O3 C7 . . 1.238(3) yes O4 C7 . . 1.269(3) yes O5 C13 . . 1.220(4) yes O6 C13 . . 1.311(4) yes O7 C14 . . 1.215(3) yes O8 C14 . . 1.281(3) yes N1 C1 . . 1.336(3) no N1 C5 . . 1.342(3) no N2 C8 . . 1.343(3) no N2 C12 . . 1.334(3) no C1 C2 . . 1.379(4) no C1 C6 . . 1.509(3) no C2 C3 . . 1.382(4) no C3 C4 . . 1.386(4) no C4 C5 . . 1.388(4) no C5 C7 . . 1.507(4) no C8 C9 . . 1.387(4) no C8 C13 . . 1.505(4) no C9 C10 . . 1.379(4) no C10 C11 . . 1.380(4) no C11 C12 . . 1.397(4) no C12 C14 . . 1.500(4) no