#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013752.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_2013752 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m18 _journal_page_last m20 _publ_section_title ; Cocrystal of the [Mn^IV^(C~2~H~7~N~5~)~3~]^4+^ ion and biguanidium: a double hydrogen-bond interaction with guanidinium-recognizing anions ; loop_ _publ_author_name 'Lu, Liping ' 'Zhu, Miaoli' 'Yang, Pin' _chemical_formula_moiety 'C2 H9 N5 2+, C6 H21 Mn N15 4+, 6N O3 1-' _chemical_formula_sum 'C8 H30 Mn N26 O18' _chemical_formula_iupac '(C2 H9 N5) [Mn (C2 H7 N5)3] (N O3)6' _chemical_formula_weight 833.52 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.4222(19) _cell_length_b 12.803(3) _cell_length_c 14.452(3) _cell_angle_alpha 105.673(2) _cell_angle_beta 104.037(2) _cell_angle_gamma 104.891(2) _cell_volume 1528.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 184(2) _exptl_crystal_density_diffrn 1.811 _diffrn_ambient_temperature 184(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mn1 0.26973(5) 0.33181(4) 0.13314(3) 0.01802(14) Uani d . 1 . . Mn N1 0.1220(3) 0.3343(2) 0.20574(18) 0.0203(6) Uani d . 1 . . N H1 0.0276 0.2842 0.1700 0.024 Uiso calc R 1 . . H N2 0.0191(3) 0.3822(2) 0.3351(2) 0.0286(6) Uani d . 1 . . N H2A -0.0725 0.3292 0.2972 0.034 Uiso calc R 1 . . H H2B 0.0335 0.4258 0.3975 0.034 Uiso calc R 1 . . H N3 0.2738(3) 0.4796(2) 0.36239(19) 0.0262(6) Uani d . 1 . . N H3 0.2743 0.5212 0.4220 0.031 Uiso calc R 1 . . H N4 0.4211(3) 0.4511(2) 0.25510(18) 0.0209(6) Uani d . 1 . . N H4 0.5150 0.4744 0.2510 0.025 Uiso calc R 1 . . H N5 0.5320(3) 0.5868(2) 0.41870(19) 0.0306(7) Uani d . 1 . . N H5A 0.6236 0.6077 0.4109 0.037 Uiso calc R 1 . . H H5B 0.5205 0.6205 0.4767 0.037 Uiso calc R 1 . . H C1 0.1359(3) 0.3964(3) 0.2980(2) 0.0220(7) Uani d . 1 . . C C2 0.4118(3) 0.5047(2) 0.3433(2) 0.0224(7) Uani d . 1 . . C N6 0.2130(3) 0.4427(2) 0.07551(18) 0.0207(6) Uani d . 1 . . N H6 0.1875 0.4958 0.1141 0.025 Uiso calc R 1 . . H N7 0.1430(3) 0.5095(2) -0.0566(2) 0.0289(6) Uani d . 1 . . N H7A 0.0984 0.5522 -0.0238 0.035 Uiso calc R 1 . . H H7B 0.1437 0.5086 -0.1176 0.035 Uiso calc R 1 . . H N8 0.2746(3) 0.3816(2) -0.07158(19) 0.0227(6) Uani d . 1 . . N H8 0.2386 0.3624 -0.1383 0.027 Uiso calc R 1 . . H N9 0.4186(3) 0.3410(2) 0.06021(18) 0.0200(6) Uani d . 1 . . N H9 0.5118 0.3421 0.0916 0.024 Uiso calc R 1 . . H N10 0.4771(3) 0.3199(2) -0.0892(2) 0.0293(6) Uani d . 1 . . N H10A 0.5560 0.2984 -0.0661 0.035 Uiso calc R 1 . . H H10B 0.4547 0.3243 -0.1505 0.035 Uiso calc R 1 . . H C3 0.2091(3) 0.4462(2) -0.0140(2) 0.0211(7) Uani d . 1 . . C C4 0.3917(3) 0.3457(2) -0.0315(2) 0.0217(7) Uani d . 1 . . C N11 0.3346(3) 0.2140(2) 0.17085(19) 0.0199(5) Uani d . 1 . . N H11 0.3701 0.2268 0.2366 0.024 Uiso calc R 1 . . H N12 0.4179(3) 0.0574(2) 0.1385(2) 0.0266(6) Uani d . 1 . . N H12A 0.4814 0.0825 0.2018 0.032 Uiso calc R 1 . . H H12B 0.4118 -0.0076 0.0943 0.032 Uiso calc R 1 . . H N13 0.2369(3) 0.0721(2) 0.00952(18) 0.0199(6) Uani d . 1 . . N H13 0.2555 0.0174 -0.0325 0.024 Uiso calc R 1 . . H N14 0.1098(3) 0.2058(2) 0.01792(18) 0.0193(5) Uani d . 1 . . N H14 0.0219 0.2172 -0.0054 0.023 Uiso calc R 1 . . H N15 0.0056(3) 0.0296(2) -0.11539(19) 0.0237(6) Uani d . 1 . . N H15A -0.0762 0.0463 -0.1422 0.028 Uiso calc R 1 . . H H15B 0.0140 -0.0371 -0.1453 0.028 Uiso calc R 1 . . H C5 0.1165(3) 0.1053(2) -0.0297(2) 0.0186(6) Uani d . 1 . . C C6 0.3314(3) 0.1175(2) 0.1098(2) 0.0194(7) Uani d . 1 . . C N16 0.0987(3) 0.8390(2) 0.5659(2) 0.0270(6) Uani d . 1 . . N H16A 0.0249 0.8384 0.5934 0.032 Uiso calc R 1 . . H H16B 0.1877 0.8358 0.5998 0.032 Uiso calc R 1 . . H N17 -0.0553(3) 0.8495(2) 0.4233(2) 0.0298(6) Uani d . 1 . . N H17A -0.1299 0.8490 0.4500 0.036 Uiso calc R 1 . . H H17B -0.0692 0.8533 0.3620 0.036 Uiso calc R 1 . . H N18 0.1872(3) 0.8458(2) 0.42912(19) 0.0246(6) Uani d . 1 . . N H18 0.1574 0.8363 0.3639 0.030 Uiso calc R 1 . . H N19 0.4153(3) 0.9236(2) 0.57026(19) 0.0261(6) Uani d . 1 . . N H19A 0.5143 0.9335 0.5976 0.031 Uiso calc R 1 . . H H19B 0.3667 0.9563 0.6077 0.031 Uiso calc R 1 . . H N20 0.4079(3) 0.8099(2) 0.4155(2) 0.0263(6) Uani d . 1 . . N H20A 0.5068 0.8183 0.4407 0.032 Uiso calc R 1 . . H H20B 0.3547 0.7677 0.3509 0.032 Uiso calc R 1 . . H C7 0.0760(3) 0.8447(3) 0.4745(2) 0.0225(7) Uani d . 1 . . C C8 0.3404(3) 0.8600(3) 0.4737(2) 0.0222(7) Uani d . 1 . . C N21 0.7110(3) 0.2101(2) 0.0802(2) 0.0244(6) Uani d . 1 . . N O1 0.7321(3) 0.30816(18) 0.13895(16) 0.0307(5) Uani d . 1 . . O O2 0.5951(2) 0.16052(19) 0.00081(17) 0.0327(6) Uani d . 1 . . O O3 0.8082(2) 0.16062(18) 0.10169(18) 0.0318(6) Uani d . 1 . . O N22 0.6568(3) 0.3131(2) 0.3958(2) 0.0245(6) Uani d . 1 . . N O4 0.6754(2) 0.25013(19) 0.32034(16) 0.0310(5) Uani d . 1 . . O O5 0.7708(2) 0.3715(2) 0.47552(17) 0.0349(6) Uani d . 1 . . O O6 0.5238(2) 0.31558(19) 0.39233(17) 0.0301(5) Uani d . 1 . . O N23 0.8362(3) 0.5831(2) 0.3120(2) 0.0309(7) Uani d . 1 . . N O7 0.7125(3) 0.5779(2) 0.24814(18) 0.0402(6) Uani d . 1 . . O O8 0.9560(3) 0.5959(2) 0.28914(19) 0.0427(6) Uani d . 1 . . O O9 0.8314(3) 0.5750(2) 0.39474(18) 0.0437(6) Uani d . 1 . . O N24 0.7762(3) 0.8825(2) 0.6299(2) 0.0265(6) Uani d . 1 . . N O10 0.7169(2) 0.9387(2) 0.68310(17) 0.0340(6) Uani d . 1 . . O O11 0.8824(3) 0.8512(2) 0.66983(18) 0.0371(6) Uani d . 1 . . O O12 0.7287(3) 0.8562(2) 0.53412(17) 0.0416(6) Uani d . 1 . . O N25 0.1679(3) 0.7363(2) 0.1652(2) 0.0252(6) Uani d . 1 . . N O13 0.2391(3) 0.67981(19) 0.20335(17) 0.0341(6) Uani d . 1 . . O O14 0.1249(3) 0.8077(2) 0.21814(17) 0.0352(6) Uani d . 1 . . O O15 0.1383(3) 0.7204(2) 0.07225(17) 0.0339(6) Uani d . 1 . . O N26 0.2725(3) 0.0783(2) 0.7437(2) 0.0306(7) Uani d . 1 . . N O16 0.1725(3) 0.1214(2) 0.76133(18) 0.0399(6) Uani d . 1 . . O O17 0.3379(3) 0.1043(2) 0.68261(18) 0.0380(6) Uani d . 1 . . O O18 0.3074(3) 0.0120(2) 0.78622(19) 0.0491(7) Uani d . 1 . . O 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 0.0186(2) 0.0161(2) 0.0171(3) 0.00619(19) 0.0036(2) 0.00460(19) N1 0.0160(12) 0.0194(13) 0.0203(14) 0.0044(11) 0.0029(11) 0.0039(11) N2 0.0258(14) 0.0309(16) 0.0235(15) 0.0063(12) 0.0106(13) 0.0022(12) N3 0.0233(14) 0.0270(15) 0.0186(14) 0.0052(12) 0.0060(12) -0.0023(12) N4 0.0169(13) 0.0203(14) 0.0227(14) 0.0053(11) 0.0054(12) 0.0055(11) N5 0.0240(14) 0.0298(16) 0.0224(15) 0.0025(13) 0.0029(13) -0.0037(13) C1 0.0238(16) 0.0211(17) 0.0224(17) 0.0122(14) 0.0053(15) 0.0075(14) C2 0.0241(16) 0.0160(16) 0.0229(17) 0.0064(14) 0.0042(15) 0.0040(14) N6 0.0230(13) 0.0181(13) 0.0217(14) 0.0101(11) 0.0066(12) 0.0059(11) N7 0.0365(16) 0.0333(16) 0.0256(15) 0.0219(14) 0.0104(14) 0.0147(13) N8 0.0260(14) 0.0255(14) 0.0155(13) 0.0114(12) 0.0029(12) 0.0069(11) N9 0.0170(13) 0.0232(14) 0.0191(14) 0.0076(11) 0.0037(11) 0.0078(11) N10 0.0299(15) 0.0377(17) 0.0260(15) 0.0169(13) 0.0108(13) 0.0139(13) C3 0.0203(16) 0.0176(16) 0.0225(17) 0.0046(13) 0.0036(14) 0.0076(13) C4 0.0211(16) 0.0139(15) 0.0244(18) 0.0015(13) 0.0057(14) 0.0042(13) N11 0.0245(13) 0.0197(13) 0.0166(13) 0.0097(11) 0.0055(12) 0.0072(11) N12 0.0333(15) 0.0262(15) 0.0198(14) 0.0176(13) 0.0024(13) 0.0062(12) N13 0.0224(13) 0.0192(13) 0.0177(13) 0.0112(11) 0.0051(12) 0.0034(11) N14 0.0168(12) 0.0193(14) 0.0205(14) 0.0070(11) 0.0041(11) 0.0062(11) N15 0.0222(13) 0.0202(14) 0.0219(14) 0.0060(12) 0.0018(12) 0.0037(12) C5 0.0213(16) 0.0195(16) 0.0152(16) 0.0047(13) 0.0074(14) 0.0079(13) C6 0.0167(15) 0.0199(16) 0.0217(17) 0.0048(13) 0.0066(14) 0.0088(14) N16 0.0190(13) 0.0386(16) 0.0272(16) 0.0123(12) 0.0083(12) 0.0147(13) N17 0.0256(15) 0.0407(17) 0.0282(16) 0.0175(13) 0.0086(13) 0.0146(14) N18 0.0237(14) 0.0325(15) 0.0189(14) 0.0120(12) 0.0055(12) 0.0103(12) N19 0.0180(13) 0.0325(16) 0.0249(15) 0.0087(12) 0.0070(12) 0.0061(13) N20 0.0209(13) 0.0307(15) 0.0246(15) 0.0118(12) 0.0050(12) 0.0053(12) C7 0.0232(17) 0.0214(17) 0.0219(17) 0.0093(14) 0.0056(15) 0.0062(14) C8 0.0182(16) 0.0227(17) 0.0266(18) 0.0060(14) 0.0061(15) 0.0124(15) N21 0.0239(14) 0.0228(15) 0.0276(15) 0.0078(12) 0.0096(13) 0.0099(13) O1 0.0390(13) 0.0193(12) 0.0302(13) 0.0113(11) 0.0102(12) 0.0034(10) O2 0.0235(12) 0.0309(13) 0.0328(14) 0.0099(11) -0.0004(11) 0.0028(11) O3 0.0241(12) 0.0226(12) 0.0428(15) 0.0114(10) 0.0008(11) 0.0087(11) N22 0.0288(15) 0.0236(15) 0.0213(15) 0.0107(13) 0.0056(13) 0.0091(12) O4 0.0332(13) 0.0362(14) 0.0209(12) 0.0140(11) 0.0094(11) 0.0039(10) O5 0.0274(12) 0.0375(14) 0.0236(13) 0.0102(11) -0.0024(11) -0.0033(11) O6 0.0237(12) 0.0394(14) 0.0276(13) 0.0154(11) 0.0070(11) 0.0096(11) N23 0.0317(16) 0.0269(16) 0.0299(17) 0.0045(13) 0.0093(15) 0.0100(13) O7 0.0270(13) 0.0558(17) 0.0344(15) 0.0043(12) 0.0036(12) 0.0262(13) O8 0.0346(14) 0.0497(16) 0.0471(16) 0.0138(12) 0.0207(13) 0.0169(13) O9 0.0399(14) 0.0645(18) 0.0314(15) 0.0164(13) 0.0108(13) 0.0268(13) N24 0.0201(14) 0.0284(15) 0.0254(16) 0.0038(12) 0.0045(13) 0.0080(13) O10 0.0301(13) 0.0402(14) 0.0285(13) 0.0184(11) 0.0086(11) 0.0025(11) O11 0.0356(13) 0.0530(16) 0.0350(14) 0.0277(13) 0.0152(12) 0.0195(12) O12 0.0264(13) 0.0694(18) 0.0230(14) 0.0162(13) 0.0061(11) 0.0094(13) N25 0.0241(14) 0.0248(15) 0.0235(15) 0.0080(12) 0.0040(13) 0.0075(12) O13 0.0410(14) 0.0353(14) 0.0264(13) 0.0246(12) 0.0015(12) 0.0090(11) O14 0.0507(15) 0.0371(14) 0.0282(13) 0.0299(12) 0.0157(12) 0.0112(11) O15 0.0425(14) 0.0390(14) 0.0221(13) 0.0208(12) 0.0073(12) 0.0105(11) N26 0.0306(15) 0.0314(16) 0.0209(15) 0.0103(14) 0.0003(13) 0.0035(13) O16 0.0446(14) 0.0576(17) 0.0417(15) 0.0359(14) 0.0257(13) 0.0270(13) O17 0.0395(14) 0.0442(15) 0.0424(15) 0.0189(12) 0.0263(13) 0.0182(12) O18 0.0686(18) 0.0501(17) 0.0371(15) 0.0358(15) 0.0074(15) 0.0230(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 N4 . 1.918(2) Y Mn1 N11 . 1.924(2) Y Mn1 N14 . 1.931(2) Y Mn1 N1 . 1.937(2) Y Mn1 N9 . 1.947(2) Y Mn1 N6 . 1.952(2) Y N1 C1 . 1.309(4) ? N1 H1 . 0.8800 ? N2 C1 . 1.330(4) ? N2 H2A . 0.8800 ? N2 H2B . 0.8800 ? N3 C1 . 1.362(4) ? N3 C2 . 1.371(4) ? N3 H3 . 0.8800 ? N4 C2 . 1.310(4) ? N4 H4 . 0.8800 ? N5 C2 . 1.321(4) ? N5 H5A . 0.8800 ? N5 H5B . 0.8800 ? N6 C3 . 1.299(4) ? N6 H6 . 0.8800 ? N7 C3 . 1.329(3) ? N7 H7A . 0.8800 ? N7 H7B . 0.8800 ? N8 C4 . 1.364(4) ? N8 C3 . 1.376(4) ? N8 H8 . 0.8800 ? N9 C4 . 1.309(4) ? N9 H9 . 0.8800 ? N10 C4 . 1.328(4) ? N10 H10A . 0.8800 ? N10 H10B . 0.8800 ? N11 C6 . 1.298(4) ? N11 H11 . 0.8800 ? N12 C6 . 1.327(3) ? N12 H12A . 0.8800 ? N12 H12B . 0.8800 ? N13 C5 . 1.362(3) ? N13 C6 . 1.372(4) ? N13 H13 . 0.8800 ? N14 C5 . 1.311(4) ? N14 H14 . 0.8800 ? N15 C5 . 1.330(4) ? N15 H15A . 0.8800 ? N15 H15B . 0.8800 ? N16 C7 . 1.311(4) ? N16 H16A . 0.8800 ? N16 H16B . 0.8800 ? N17 C7 . 1.304(4) ? N17 H17A . 0.8800 ? N17 H17B . 0.8800 ? N18 C7 . 1.364(4) ? N18 C8 . 1.372(4) ? N18 H18 . 0.8800 ? N19 C8 . 1.312(4) ? N19 H19A . 0.8800 ? N19 H19B . 0.8800 ? N20 C8 . 1.305(4) ? N20 H20A . 0.8800 ? N20 H20B . 0.8800 ? N21 O1 . 1.245(3) ? N21 O2 . 1.247(3) ? N21 O3 . 1.266(3) ? N22 O4 . 1.249(3) ? N22 O5 . 1.250(3) ? N22 O6 . 1.252(3) ? N23 O8 . 1.235(3) ? N23 O9 . 1.239(3) ? N23 O7 . 1.272(3) ? N24 O10 . 1.240(3) ? N24 O11 . 1.243(3) ? N24 O12 . 1.265(3) ? N25 O14 . 1.243(3) ? N25 O13 . 1.250(3) ? N25 O15 . 1.252(3) ? N26 O18 . 1.239(3) ? N26 O16 . 1.250(3) ? N26 O17 . 1.259(3) ? _cod_database_code 2013752