#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202562.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_2202562 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first m759 _journal_page_last m761 _publ_section_title ; A new tetramolybdenumcobaltdiphosphonate, Na~8~[CoMo~4~O~12~{MeC(O)(PO~3~)~2~}~2~].18H~2~O ; loop_ _publ_author_name 'Ren, Shuhua' 'Xue, Ganglin' 'Li, Jun' 'Shi, Qizhen' 'Wang, Daqi' 'Wang, Jiwu' _chemical_name_common 'tetramolybdenumcobaltdiphosphonate' _chemical_formula_moiety '(Na+)8, (Co2+), (Mo2O6)2, (MeC(O)(PO3)2)2, 18H2O ' _chemical_formula_sum 'C4 H42 Co Mo4 Na8 O44 P4' _chemical_formula_iupac 'Na8 [Co Mo4 O12 (C2 H3 O7 P2)2], 18H2 O' _chemical_formula_weight 1544.87 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/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 9.660(3) _cell_length_b 22.381(8) _cell_length_c 10.441(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.049(5) _cell_angle_gamma 90.00 _cell_volume 2229.3(14) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 2.301 _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 Mo1 -0.12374(5) 0.12553(2) 0.17579(4) 0.01872(12) Uani d . 1 . . Mo Mo2 0.16637(5) 0.18133(2) 0.32637(4) 0.01953(12) Uani d . 1 . . Mo Co1 0.0000 0.0000 0.0000 0.0184(2) Uani d S 1 . . Co Na1 0.0824(2) 0.06291(11) -0.2582(2) 0.0378(6) Uani d . 1 . . Na Na2 0.5771(2) 0.16266(10) 0.3648(2) 0.0329(6) Uani d . 1 . . Na Na3 0.0831(2) 0.33871(12) 0.1922(2) 0.0485(7) Uani d . 1 . . Na Na4 0.4156(3) 0.30286(12) 0.1834(3) 0.0570(8) Uani d . 1 . . Na P1 0.18111(14) 0.03598(6) 0.28463(13) 0.0191(3) Uani d . 1 . . P P2 0.19697(13) 0.11605(6) 0.05250(12) 0.0176(3) Uani d . 1 . . P O1 0.0746(3) 0.08418(15) 0.3183(3) 0.0199(8) Uani d . 1 . . O O2 0.1104(3) -0.01204(15) 0.1948(3) 0.0223(8) Uani d . 1 . . O O3 0.2689(4) 0.01161(17) 0.4065(3) 0.0302(9) Uani d . 1 . . O O4 0.0874(3) 0.15448(15) 0.1112(3) 0.0174(8) Uani d . 1 . . O O5 0.1314(3) 0.06809(15) -0.0387(3) 0.0198(8) Uani d . 1 . . O O6 0.2951(3) 0.15678(16) -0.0061(3) 0.0256(9) Uani d . 1 . . O O7 0.3258(3) 0.13260(15) 0.2865(3) 0.0202(8) Uani d . 1 . . O O8 -0.0256(3) 0.18937(15) 0.3018(3) 0.0237(8) Uani d . 1 . . O O9 -0.1147(3) 0.06137(16) 0.0824(3) 0.0247(9) Uani d . 1 . . O O10 -0.2394(3) 0.10619(16) 0.2796(3) 0.0262(9) Uani d . 1 . . O O11 -0.2148(3) 0.17514(16) 0.0667(3) 0.0259(9) Uani d . 1 . . O O12 0.2117(4) 0.18257(17) 0.4921(3) 0.0314(9) Uani d . 1 . . O O13 0.2220(4) 0.24900(16) 0.2755(3) 0.0294(9) Uani d . 1 . . O O14 0.2670(4) 0.01666(19) -0.3326(4) 0.0393(11) Uani d . 1 . . O O15 0.1455(4) 0.16576(19) -0.2635(4) 0.0398(11) Uani d . 1 . . O O16 -0.0628(5) 0.0895(2) -0.4498(4) 0.0553(13) Uani d . 1 . . O O17 0.5490(4) 0.08430(18) 0.5262(4) 0.0380(10) Uani d . 1 . . O O18 0.5278(4) 0.20830(18) 0.1525(4) 0.0358(10) Uani d . 1 . . O O19 0.4917(4) 0.2284(2) 0.5209(4) 0.0423(11) Uani d . 1 . . O O20 0.7857(4) 0.21692(19) 0.4718(4) 0.0412(11) Uani d . 1 . . O O21 0.3029(4) 0.37110(17) 0.3058(4) 0.0350(10) Uani d . 1 . . O O22 -0.0500(5) 0.3941(2) 0.3119(4) 0.0599(14) Uani d . 1 . . O C1 0.2929(5) 0.0824(2) 0.1999(5) 0.0199(12) Uani d . 1 . . C C2 0.4256(5) 0.0499(3) 0.1756(5) 0.0267(13) Uani d . 1 . . C H2A 0.4004 0.0168 0.1181 0.040 Uiso calc R 1 . . H H2B 0.4757 0.0355 0.2564 0.040 Uiso calc R 1 . . H H2C 0.4841 0.0771 0.1369 0.040 Uiso calc R 1 . . H 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 Mo1 0.0196(2) 0.0152(2) 0.0218(2) 0.0000(2) 0.00487(19) -0.0020(2) Mo2 0.0226(2) 0.0153(2) 0.0210(2) -0.0019(2) 0.00442(19) -0.0033(2) Co1 0.0236(6) 0.0141(5) 0.0183(5) 0.0008(4) 0.0055(4) 0.0003(4) Na1 0.0429(14) 0.0431(15) 0.0274(12) -0.0069(12) 0.0061(10) -0.0004(12) Na2 0.0346(12) 0.0316(14) 0.0332(13) 0.0015(11) 0.0070(10) -0.0042(11) Na3 0.0491(15) 0.0412(16) 0.0541(17) -0.0002(13) 0.0047(13) 0.0028(13) Na4 0.0444(15) 0.0525(18) 0.0726(19) 0.0029(14) 0.0050(14) -0.0225(15) P1 0.0239(8) 0.0151(7) 0.0181(7) 0.0011(6) 0.0028(6) 0.0016(6) P2 0.0201(7) 0.0148(7) 0.0184(7) -0.0018(6) 0.0049(6) 0.0000(6) O1 0.0212(18) 0.018(2) 0.0210(18) -0.0019(16) 0.0061(15) -0.0009(16) O2 0.028(2) 0.015(2) 0.024(2) -0.0003(16) 0.0034(16) 0.0008(16) O3 0.038(2) 0.029(2) 0.023(2) 0.0077(19) 0.0016(17) 0.0027(18) O4 0.0206(18) 0.0146(19) 0.0183(18) 0.0015(15) 0.0069(14) -0.0013(15) O5 0.027(2) 0.0133(19) 0.0201(18) -0.0036(16) 0.0074(15) -0.0029(16) O6 0.027(2) 0.025(2) 0.026(2) -0.0049(17) 0.0072(16) 0.0004(17) O7 0.0203(18) 0.0164(19) 0.0238(19) 0.0009(16) 0.0029(15) -0.0039(16) O8 0.027(2) 0.017(2) 0.027(2) 0.0007(17) 0.0057(16) -0.0064(17) O9 0.0233(19) 0.021(2) 0.030(2) 0.0000(17) 0.0059(16) -0.0066(18) O10 0.0253(19) 0.020(2) 0.035(2) -0.0019(17) 0.0108(17) -0.0029(18) O11 0.0255(19) 0.022(2) 0.030(2) 0.0051(17) 0.0037(16) 0.0030(18) O12 0.040(2) 0.028(2) 0.026(2) -0.003(2) 0.0061(17) -0.0038(19) O13 0.035(2) 0.016(2) 0.038(2) -0.0046(17) 0.0079(18) -0.0035(18) O14 0.043(2) 0.040(3) 0.035(2) 0.003(2) 0.0058(19) 0.004(2) O15 0.040(2) 0.042(3) 0.037(2) -0.005(2) 0.0049(19) 0.006(2) O16 0.061(3) 0.065(3) 0.037(3) -0.014(3) -0.002(2) 0.005(2) O17 0.045(2) 0.028(2) 0.043(3) 0.002(2) 0.011(2) 0.002(2) O18 0.036(2) 0.031(2) 0.042(2) 0.0024(19) 0.0095(19) 0.002(2) O19 0.034(2) 0.041(3) 0.054(3) 0.002(2) 0.012(2) -0.019(2) O20 0.037(2) 0.042(3) 0.045(3) 0.000(2) 0.008(2) -0.015(2) O21 0.044(2) 0.024(2) 0.037(2) -0.002(2) 0.0038(19) -0.004(2) O22 0.057(3) 0.067(4) 0.062(3) 0.006(3) 0.028(2) 0.014(3) C1 0.020(3) 0.021(3) 0.019(3) 0.005(2) 0.002(2) 0.003(2) C2 0.023(3) 0.026(3) 0.032(3) 0.003(3) 0.004(2) 0.000(3) 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 O11 . 1.729(3) yes Mo1 O10 . 1.730(3) yes Mo1 O9 . 1.746(4) yes Mo1 O8 . 2.068(3) yes Mo1 O4 . 2.339(3) yes Mo1 O1 . 2.418(3) yes Mo2 O12 . 1.717(4) yes Mo2 O13 . 1.719(4) yes Mo2 O8 . 1.841(3) yes Mo2 O7 . 1.984(3) yes Mo2 O4 . 2.335(3) yes Mo2 O1 . 2.345(3) yes Co1 O9 . 2.038(3) yes Co1 O9 3 2.038(3) yes Co1 O5 . 2.064(3) yes Co1 O5 3 2.064(3) yes Co1 O2 . 2.160(3) yes Co1 O2 3 2.160(3) yes Co1 Na1 . 3.249(2) no Co1 Na1 3 3.249(2) no Na1 O5 . 2.269(4) no Na1 O14 . 2.300(5) no Na1 O16 . 2.332(5) no Na1 O2 3 2.364(4) no Na1 O15 . 2.384(5) no Na1 P1 3 3.351(3) no Na1 Na4 4_565 3.418(4) no Na2 O18 . 2.419(5) no Na2 O19 . 2.434(4) no Na2 O10 1_655 2.455(4) no Na2 O20 . 2.465(4) no Na2 O17 . 2.476(4) no Na2 O7 . 2.527(4) no Na2 Na3 4_666 3.410(4) no Na2 Na4 . 3.865(4) no Na3 O22 . 2.293(5) no Na3 O21 . 2.377(4) no Na3 O19 4_565 2.396(5) no Na3 O17 4_565 2.429(5) no Na3 O13 . 2.494(5) no Na3 Na4 . 3.326(4) no Na3 Na2 4_565 3.410(4) ? Na4 O15 4_666 2.312(5) ? Na4 O21 . 2.364(4) no Na4 O20 4_565 2.404(5) no Na4 O18 . 2.422(5) no Na4 O13 . 2.538(4) no Na4 O16 4_666 2.806(6) no Na4 Na1 4_666 3.418(4) no P1 O3 . 1.515(4) yes P1 O2 . 1.516(4) yes P1 O1 . 1.568(4) yes P1 C1 . 1.824(5) yes P1 Na1 3 3.351(3) no P2 O5 . 1.507(3) yes P2 O6 . 1.512(4) yes P2 O4 . 1.562(3) yes P2 C1 . 1.830(5) yes O2 Na1 3 2.364(4) no O7 C1 . 1.446(6) yes O10 Na2 1_455 2.455(4) no O15 Na4 4_565 2.312(5) no O16 Na4 4_565 2.806(6) no O17 Na3 4_666 2.429(5) no O19 Na3 4_666 2.396(5) no O20 Na4 4_666 2.404(5) no C1 C2 . 1.529(7) no C2 H2A . 0.9600 no C2 H2B . 0.9600 no C2 H2C . 0.9600 no