data_2202230 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first m345 _journal_page_last m347 _publ_section_title ; Triguanidinium hexahydrogenhexamolybdocobaltate(III) tetrahydrate ; loop_ _publ_author_name 'Lee, Uk' 'Jang, Soon-Jung ' 'Joo, Hea-Chung' 'Park, Ki-Min' _chemical_formula_moiety '3C1 H6 N3 1+, H6 Co1 Mo6 O24 3-, 4H2 O1' _chemical_formula_sum 'C3 H32 Co Mo6 N9 O28' _chemical_formula_iupac '(C H6 N3)3 [H6 Co Mo6 O24], 4H2 O' _chemical_formula_weight 1276.95 _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 8.8210(10) _cell_length_b 11.603(3) _cell_length_c 8.0130(10) _cell_angle_alpha 93.93(3) _cell_angle_beta 105.950(10) _cell_angle_gamma 83.770(10) _cell_volume 783.3(2) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 2.707 _diffrn_ambient_temperature 298(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 Co 0.5000 0.0000 0.5000 0.01253(15) Uani d S 1 . . Co Mo1 0.54492(4) 0.27422(3) 0.45785(5) 0.01909(10) Uani d . 1 . . Mo Mo2 0.75405(4) 0.13827(3) 0.81265(5) 0.01957(10) Uani d . 1 . . Mo Mo3 0.69975(4) -0.13468(3) 0.86017(4) 0.01856(10) Uani d . 1 . . Mo Oc1 0.3702(3) 0.1413(2) 0.4394(4) 0.0160(5) Uani d . 1 . . O Oc2 0.6723(3) 0.0911(2) 0.5200(4) 0.0167(6) Uani d . 1 . . O Oc3 0.5409(3) 0.0282(2) 0.7463(3) 0.0150(5) Uani d . 1 . . O Ob4 0.4941(4) 0.2072(3) 0.2236(4) 0.0223(6) Uani d . 1 . . O Ob5 0.5889(4) 0.2565(3) 0.7037(4) 0.0229(6) Uani d . 1 . . O Ob6 0.8349(4) -0.0218(3) 0.8280(4) 0.0235(6) Uani d . 1 . . O Ot7 0.4006(5) 0.3876(3) 0.4360(5) 0.0333(8) Uani d . 1 . . O Ot8 0.7122(5) 0.3319(3) 0.4465(5) 0.0341(8) Uani d . 1 . . O Ot9 0.9163(4) 0.1958(3) 0.7878(5) 0.0375(9) Uani d . 1 . . O Ot10 0.7456(4) 0.1745(3) 1.0201(4) 0.0315(8) Uani d . 1 . . O Ot11 0.6861(4) -0.0991(3) 1.0681(4) 0.0278(7) Uani d . 1 . . O Ot12 0.8312(4) -0.2549(3) 0.8737(5) 0.0329(8) Uani d . 1 . . O C1 0.9309(7) 0.4957(5) 0.2659(8) 0.0387(12) Uani d D 1 . . C N1 0.8336(7) 0.5577(4) 0.3460(8) 0.0509(13) Uani d D 1 . . N H1a 0.8386 0.6313 0.3637 0.061 Uiso calc R 1 . . H H1b 0.7657 0.5241 0.3801 0.061 Uiso calc R 1 . . H N2 1.0340(8) 0.5444(5) 0.2136(9) 0.0632(17) Uani d D 1 . . N H2a 1.0949 0.5035 0.1603 0.076 Uiso calc R 1 . . H H2b 1.0416 0.6177 0.2320 0.076 Uiso calc R 1 . . H N3 0.9172(7) 0.3831(4) 0.2390(9) 0.0593(17) Uani d D 1 . . N H3a 0.9773 0.3410 0.1859 0.071 Uiso calc R 1 . . H H3b 0.8482 0.3520 0.2746 0.071 Uiso calc R 1 . . H C2 0.5000 0.5000 0.0000 0.091(6) Uani d SD 1 A -1 C N4 0.4269(15) 0.5214(8) 0.1453(12) 0.061(4) Uani d PD 0.50 A -1 N H4a 0.3976 0.5912 0.1746 0.073 Uiso calc PR 0.50 A -1 H H4b 0.4136 0.4641 0.2008 0.073 Uiso calc PR 0.50 A -1 H N5 0.5239(14) 0.5628(10) -0.0806(15) 0.079(5) Uani d PD 0.50 A -1 N H5a 0.5543 0.5400 -0.1716 0.095 Uiso calc PR 0.50 A -1 H H5b 0.5126 0.6357 -0.0537 0.095 Uiso calc PR 0.50 A -1 H N6 0.5084(13) 0.3763(7) -0.0123(13) 0.045(3) Uani d PD 0.50 A -1 N H6a 0.5372 0.3391 -0.0968 0.054 Uiso calc PR 0.50 A -1 H H6b 0.4848 0.3390 0.0647 0.054 Uiso calc PR 0.50 A -1 H Ow1 -0.0959(4) 0.0823(4) 0.3372(5) 0.0389(9) Uani d . 1 . . O Ow2 0.1414(5) 0.1924(3) 0.5934(5) 0.0379(9) 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 Co 0.0136(3) 0.0128(3) 0.0127(3) -0.0021(3) 0.0057(3) 0.0004(3) Mo1 0.0261(2) 0.01388(17) 0.02034(19) -0.00479(13) 0.01006(14) 0.00137(13) Mo2 0.02118(19) 0.02327(19) 0.01604(18) -0.00880(14) 0.00616(13) -0.00232(13) Mo3 0.02037(18) 0.01963(18) 0.01537(17) 0.00139(13) 0.00518(13) 0.00228(13) Oc1 0.0189(13) 0.0145(13) 0.0167(13) -0.0003(11) 0.0085(11) 0.0022(10) Oc2 0.0189(14) 0.0161(13) 0.0175(13) -0.0049(11) 0.0078(11) 0.0001(11) Oc3 0.0156(13) 0.0173(13) 0.0135(13) -0.0035(10) 0.0058(10) -0.0001(10) Ob4 0.0301(16) 0.0220(15) 0.0183(14) -0.0063(12) 0.0105(12) 0.0035(11) Ob5 0.0329(17) 0.0179(14) 0.0204(15) -0.0045(12) 0.0112(13) -0.0026(11) Ob6 0.0170(14) 0.0288(16) 0.0240(15) -0.0032(12) 0.0039(12) 0.0013(12) Ot7 0.044(2) 0.0196(16) 0.038(2) 0.0038(14) 0.0159(16) 0.0031(14) Ot8 0.041(2) 0.0322(18) 0.0355(19) -0.0175(16) 0.0160(16) 0.0011(15) Ot9 0.0329(19) 0.048(2) 0.035(2) -0.0192(17) 0.0100(16) -0.0006(17) Ot10 0.042(2) 0.0348(19) 0.0182(16) -0.0069(15) 0.0092(14) -0.0034(13) Ot11 0.0315(17) 0.0322(18) 0.0197(15) -0.0021(14) 0.0070(13) 0.0011(13) Ot12 0.0308(18) 0.0296(18) 0.0344(19) 0.0084(14) 0.0064(15) 0.0028(14) C1 0.041(3) 0.034(3) 0.048(3) -0.009(2) 0.023(3) -0.007(2) N1 0.057(3) 0.035(3) 0.071(4) -0.002(2) 0.038(3) -0.009(2) N2 0.076(4) 0.049(3) 0.086(5) -0.029(3) 0.052(4) -0.011(3) N3 0.062(4) 0.034(3) 0.103(5) -0.014(2) 0.059(4) -0.016(3) C2 0.141(13) 0.056(7) 0.033(5) 0.053(8) -0.022(6) -0.010(5) N4 0.137(12) 0.021(5) 0.026(5) 0.003(6) 0.027(6) 0.003(4) N5 0.153(16) 0.036(7) 0.049(8) -0.012(8) 0.027(9) 0.005(6) N6 0.079(8) 0.024(4) 0.045(6) 0.011(4) 0.044(6) 0.011(4) Ow1 0.037(2) 0.048(2) 0.0308(19) 0.0020(17) 0.0103(16) 0.0044(17) Ow2 0.039(2) 0.040(2) 0.043(2) -0.0017(17) 0.0257(17) 0.0029(17) 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 Mo1 Mo2 . 3.3280(10) yes Mo2 Mo3 . 3.3170(10) yes Mo1 Mo3 2_656 3.3081(9) yes Co Mo1 . 3.2999(9) yes Co Mo2 . 3.3191(9) yes Co Mo3 . 3.3319(9) yes Co Oc1 . 1.905(3) yes Co Oc2 . 1.909(3) yes Co Oc3 . 1.918(3) yes Mo1 Ot7 . 1.711(3) yes Mo1 Ot8 . 1.712(3) yes Mo1 Ob5 . 1.921(3) yes Mo1 Ob4 . 1.934(3) yes Mo1 Oc1 . 2.266(3) yes Mo1 Oc2 . 2.312(3) yes Mo2 Ot10 . 1.706(3) yes Mo2 Ot9 . 1.707(3) yes Mo2 Ob6 . 1.915(3) yes Mo2 Ob5 . 1.949(3) yes Mo2 Oc2 . 2.302(3) yes Mo2 Oc3 . 2.308(3) yes Mo3 Ot12 . 1.704(3) yes Mo3 Ot11 . 1.722(3) yes Mo3 Ob4 2_656 1.920(3) yes Mo3 Ob6 . 1.938(3) yes Mo3 Oc1 2_656 2.307(3) yes Mo3 Oc3 . 2.308(3) yes Oc3 Ot11 2_657 2.831(4) yes C1 N2 . 1.295(7) yes C1 N3 . 1.323(7) yes C1 N1 . 1.331(7) yes C2 N5 . 1.080(10) yes C2 N6 . 1.427(8) yes C2 N4 . 1.473(9) yes Ow1 Oc2 1_455 2.814(5) yes Ow1 Ot10 1_454 2.765(5) yes Ow1 Ob6 2_656 2.956(5) yes Ow1 Ow2 . 2.843(6) yes Ow2 Oc1 . 2.638(4) yes Ow2 Ot9 1_455 2.837(5) yes Ow2 Ot11 2_657 2.937(5) yes Ow2 N1 2_666 2.930(7) yes