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Commensurate (C6H14N2)2[Mo8O26]⋅4H2O and incommensurate (C6H14N2)2[Mo8O26]⋅4.66H2O: a structural versatility linked to solvent content

Authors:

Evain, Michel; Petricek, Vaclav; Coue, Violaine; Dessapt, Remi; Bujoli-Doeuff, Martine; Jobic, Stephane

Journal:

Acta Crystallographica, Section B 62 790-797 (2006)

DOI:

https://doi.org/10.1107/S0108768106025791

B-IncStrDB ID: 0LGExy3KotY Entry date: 2022-01-30 Last revision: 2022-01-30

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Chemical data

Structural Formula Sum: C12 H36 Mo8 N4 O30 [ Help ]

Formula (IUPAC): (C6 H14 N2)2 [Mo8 O26], 4H2 O [ Help ]

Formula weight: 1483.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P -1 [ Help ]

Space group name (Hall): -P 1 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,-z

a: 12.3378(15) Å [ Help ]

b: 14.417(2) Å [ Help ]

c: 16.1439(16) Å [ Help ]

α: 100.927(9) ° [ Help ]

β: 106.487(8) ° [ Help ]

γ: 104.110(10) ° [ Help ]

Volume: 2565.0(6) Å3 [ Help ]

Z: 3 [ Help ]

μ: 2.946 mm-1 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.595 [ Help ]

Maximum transmission factor: 0.833 [ Help ]

Refinement details

Total nb. of reflections: 21895 [ Help ]

Nb. of observed reflections: 14316 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(all): 0.1146 [ Help ]

R(obs): 0.0576 [ Help ]

wR(obs): 0.1076 [ Help ]

wR(all): 0.1351 [ Help ]

S(all): 1.43 [ Help ]

Nb. of reflections: 21895 [ Help ]

Nb. of parameters: 730 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.001936I2) [ Help ]

Δ/σ(max): 0.0009 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Δρ(max): 1.61 e_Å-3 [ Help ]

Δρ(min): -1.89 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Mo Mo1 0.25888(4) 0.37951(3) -0.02610(3) 0.01868(14) Uani d . 1 . .
Mo Mo2 0.47524(3) 0.44973(3) 0.17692(3) 0.01540(13) Uani d . 1 . .
Mo Mo3 0.78573(4) 0.39209(3) 0.20671(3) 0.01813(14) Uani d . 1 . .
Mo Mo4 0.57152(4) 0.35669(3) 0.02056(3) 0.01616(13) Uani d . 1 . .
Mo Mo5 0.19472(4) 0.28345(3) 0.12704(3) 0.01999(14) Uani d . 1 . .
Mo Mo6 0.40766(4) 0.30695(3) 0.31313(3) 0.01689(13) Uani d . 1 . .
Mo Mo7 0.73264(4) 0.29683(3) 0.36259(3) 0.01807(13) Uani d . 1 . .
Mo Mo8 0.50910(3) 0.21841(3) 0.16045(3) 0.01450(12) Uani d . 1 . .
Mo Mo9 0.25284(4) 0.03970(3) 0.30053(3) 0.01699(13) Uani d . 1 . .
Mo Mo10 0.47035(3) 0.11159(3) 0.50438(3) 0.01507(13) Uani d . 1 . .
Mo Mo11 0.79453(4) 0.07729(3) 0.55027(3) 0.01802(14) Uani d . 1 . .
Mo Mo12 0.58281(3) 0.03153(3) 0.35728(3) 0.01555(13) Uani d . 1 . .
O O1 0.1439(3) 0.4283(3) -0.0297(3) 0.0288(15) Uani d . 1 . .
O O2 0.3126(3) 0.4319(2) 0.1275(2) 0.0197(12) Uani d . 1 . .
O O3 0.2422(4) 0.3269(3) -0.1334(3) 0.0329(16) Uani d . 1 . .
O O4 0.2041(3) 0.2636(2) 0.0066(2) 0.0239(13) Uani d . 1 . .
O O5 0.4323(3) 0.3823(2) 0.0356(2) 0.0190(12) Uani d . 1 . .
O O6 0.6392(3) 0.4761(3) 0.0140(2) 0.0248(14) Uani d . 1 . .
O O7 0.5415(3) 0.5700(2) 0.1852(2) 0.0244(13) Uani d . 1 . .
O O8 0.4883(3) 0.4512(2) 0.2886(2) 0.0216(12) Uani d . 1 . .
O O9 0.3831(3) 0.2770(2) 0.1667(2) 0.0172(11) Uani d . 1 . .
O O10 0.5968(3) 0.3900(2) 0.1659(2) 0.0168(11) Uani d . 1 . .
O O11 0.7750(3) 0.4135(2) 0.3246(2) 0.0207(12) Uani d . 1 . .
O O12 0.6717(3) 0.2411(2) 0.2095(2) 0.0178(11) Uani d . 1 . .
O O13 0.9058(3) 0.3505(3) 0.2219(3) 0.0279(14) Uani d . 1 . .
O O14 0.8396(3) 0.5127(3) 0.2103(3) 0.0300(15) Uani d . 1 . .
O O15 0.7127(3) 0.3312(2) 0.0753(2) 0.0200(12) Uani d . 1 . .
O O16 0.5255(3) 0.2839(3) -0.0866(2) 0.0278(14) Uani d . 1 . .
O O17 0.4933(3) 0.2145(2) 0.0475(2) 0.0204(12) Uani d . 1 . .
O O18 0.0803(3) 0.3319(3) 0.1124(3) 0.0320(16) Uani d . 1 . .
O O19 0.2666(3) 0.3344(2) 0.2581(2) 0.0220(13) Uani d . 1 . .
O O20 0.1304(3) 0.1619(3) 0.1169(3) 0.0302(15) Uani d . 1 . .
O O21 0.4502(3) 0.3767(3) 0.4206(2) 0.0269(14) Uani d . 1 . .
O O22 0.3380(3) 0.1833(2) 0.3152(2) 0.0225(13) Uani d . 1 . .
O O23 0.5473(3) 0.2849(2) 0.2999(2) 0.0183(11) Uani d . 1 . .
O O24 0.7375(4) 0.3517(3) 0.4661(2) 0.0318(15) Uani d . 1 . .
O O25 0.6430(3) 0.1530(3) 0.3514(2) 0.0244(13) Uani d . 1 . .
O O26 0.8596(3) 0.2659(3) 0.3768(3) 0.0326(16) Uani d . 1 . .
O O27 0.4466(3) 0.0978(2) 0.1529(2) 0.0236(13) Uani d . 1 . .
O O28 0.2440(3) -0.0133(3) 0.1952(2) 0.0284(14) Uani d . 1 . .
O O29 0.1203(3) 0.0610(3) 0.2882(3) 0.0287(15) Uani d . 1 . .
O O30 0.3059(3) 0.0801(2) 0.4507(2) 0.0181(11) Uani d . 1 . .
O O31 0.4383(3) 0.0457(2) 0.3650(2) 0.0185(11) Uani d . 1 . .
O O32 0.7852(3) 0.0859(2) 0.6684(2) 0.0212(12) Uani d . 1 . .
O O33 0.5254(3) 0.2329(3) 0.5108(2) 0.0255(13) Uani d . 1 . .
O O34 0.4806(3) 0.1136(2) 0.6158(2) 0.0200(12) Uani d . 1 . .
O O35 0.6030(3) 0.0628(2) 0.5022(2) 0.0166(11) Uani d . 1 . .
O O36 0.9235(3) 0.0487(3) 0.5637(3) 0.0313(16) Uani d . 1 . .
O O37 0.8354(3) 0.2015(3) 0.5621(3) 0.0301(15) Uani d . 1 . .
O O38 0.7321(3) 0.0195(2) 0.4192(2) 0.0199(12) Uani d . 1 . .
O O39 0.5488(3) -0.0410(3) 0.2517(2) 0.0273(14) Uani d . 1 . .
O O1w 0.6356(5) 0.1282(3) -0.0883(3) 0.049(2) Uani d . 1 . .
O O2w 0.3364(6) 0.2032(4) 0.7346(4) 0.072(3) Uani d . 1 . .
O O3w 0.9070(4) 0.0220(4) 0.3469(3) 0.058(3) Uani d . 1 . .
O O4w 0.3259(5) 0.5541(4) 0.3805(4) 0.062(3) Uani d . 1 . .
O O5w 0.0931(6) 0.4624(5) 0.3786(5) 0.095(3) Uani d . 1 . .
O O6w 0.0438(9) 0.1717(8) 0.7667(7) 0.155(6) Uani d . 1 . .
N N1 0.8624(4) 0.0250(4) 0.1750(3) 0.040(2) Uani d . 1 . .
N N2 0.7548(4) 0.0513(3) 0.0324(3) 0.0333(19) Uani d . 1 . .
N N3 0.1441(4) 0.3577(4) 0.4954(3) 0.038(2) Uani d . 1 . .
N N4 0.2270(5) 0.2680(4) 0.6006(4) 0.041(2) Uani d . 1 . .
N N5 0.1652(4) 0.7345(3) 0.2214(3) 0.0314(18) Uani d . 1 . .
N N6 0.1766(4) 0.5803(4) 0.1333(3) 0.039(2) Uani d . 1 . .
C C1 0.8958(6) -0.0270(4) 0.1009(4) 0.046(3) Uani d . 1 . .
C C2 0.8160(6) -0.0218(5) 0.0127(4) 0.045(3) Uani d . 1 . .
C C3 0.7329(7) -0.0151(7) 0.1538(6) 0.076(4) Uani d . 1 . .
C C4 0.6688(6) 0.0134(5) 0.0734(5) 0.047(3) Uani d . 1 . .
C C5 0.8963(5) 0.1333(4) 0.1830(4) 0.036(2) Uani d . 1 . .
C C6 0.8431(6) 0.1467(4) 0.0923(4) 0.042(2) Uani d . 1 . .
C C7 0.2757(6) 0.4069(5) 0.5393(5) 0.045(3) Uani d . 1 . .
C C8 0.3254(6) 0.3368(5) 0.5856(5) 0.043(3) Uani d . 1 . .
C C9 0.0873(6) 0.3610(4) 0.5656(4) 0.037(2) Uani d . 1 . .
C C10 0.1576(7) 0.3253(5) 0.6393(5) 0.050(3) Uani d . 1 . .
C C11 0.1189(6) 0.2522(5) 0.4454(5) 0.052(3) Uani d . 1 . .
C C12 0.1450(6) 0.1953(5) 0.5127(5) 0.048(3) Uani d . 1 . .
C C13 0.2889(6) 0.7334(5) 0.2532(5) 0.050(3) Uani d . 1 . .
C C14 0.2968(6) 0.6371(5) 0.2002(5) 0.046(3) Uani d . 1 . .
C C15 0.0833(6) 0.6484(4) 0.2338(5) 0.045(3) Uani d . 1 . .
C C16 0.0915(6) 0.5531(4) 0.1800(4) 0.040(3) Uani d . 1 . .
C C17 0.1283(6) 0.7324(5) 0.1261(4) 0.043(3) Uani d . 1 . .
C C18 0.1367(6) 0.6377(5) 0.0712(5) 0.047(3) Uani d . 1 . .
H H1 0.90068 0.014916 0.228745 0.0477 Uiso d . 1 . .
H H2 0.713278 0.061415 -0.020427 0.04 Uiso d . 1 . .
H H3 0.113319 0.390683 0.455632 0.0458 Uiso d . 1 . .
H H4 0.259328 0.235369 0.640034 0.0492 Uiso d . 1 . .
H H5 0.162046 0.792501 0.254619 0.0377 Uiso d . 1 . .
H H6 0.179833 0.522834 0.099284 0.047 Uiso d . 1 . .
H H7 0.883728 -0.096075 0.100705 0.0546 Uiso d . 1 . .
H H8 0.978245 0.006566 0.1096 0.0546 Uiso d . 1 . .
H H9 0.863931 -0.000335 -0.022679 0.0544 Uiso d . 1 . .
H H10 0.757395 -0.086715 -0.019507 0.0544 Uiso d . 1 . .
H H11 0.71248 0.012056 0.204867 0.0911 Uiso d . 1 . .
H H12 0.709345 -0.087072 0.140614 0.0911 Uiso d . 1 . .
H H13 0.606272 -0.0449 0.03058 0.0558 Uiso d . 1 . .
H H14 0.636313 0.065062 0.092638 0.0558 Uiso d . 1 . .
H H15 0.982426 0.160933 0.203266 0.0428 Uiso d . 1 . .
H H16 0.865215 0.165845 0.224967 0.0428 Uiso d . 1 . .
H H17 0.804073 0.197236 0.097674 0.0501 Uiso d . 1 . .
H H18 0.905428 0.166639 0.067615 0.0501 Uiso d . 1 . .
H H19 0.291447 0.468819 0.583578 0.0542 Uiso d . 1 . .
H H20 0.31064 0.417828 0.493792 0.0542 Uiso d . 1 . .
H H21 0.35691 0.299024 0.547422 0.0513 Uiso d . 1 . .
H H22 0.386936 0.374826 0.643061 0.0513 Uiso d . 1 . .
H H23 0.005762 0.316752 0.539593 0.0449 Uiso d . 1 . .
H H24 0.090903 0.428932 0.590205 0.0449 Uiso d . 1 . .
H H25 0.212324 0.382228 0.688631 0.0599 Uiso d . 1 . .
H H26 0.103191 0.281913 0.659262 0.0599 Uiso d . 1 . .
H H27 0.035518 0.224451 0.407506 0.0623 Uiso d . 1 . .
H H28 0.170023 0.24934 0.409748 0.0623 Uiso d . 1 . .
H H29 0.071375 0.160726 0.519416 0.0582 Uiso d . 1 . .
H H30 0.183618 0.148654 0.493142 0.0582 Uiso d . 1 . .
H H31 0.313096 0.736754 0.316669 0.0596 Uiso d . 1 . .
H H32 0.340631 0.789987 0.244056 0.0596 Uiso d . 1 . .
H H33 0.352708 0.652938 0.169147 0.0553 Uiso d . 1 . .
H H34 0.320902 0.598268 0.240772 0.0553 Uiso d . 1 . .
H H35 0.002365 0.650334 0.212039 0.0537 Uiso d . 1 . .
H H36 0.107055 0.650639 0.297052 0.0537 Uiso d . 1 . .
H H37 0.119845 0.515395 0.220375 0.0482 Uiso d . 1 . .
H H38 0.013699 0.514085 0.135906 0.0482 Uiso d . 1 . .
H H39 0.180382 0.790057 0.118523 0.0522 Uiso d . 1 . .
H H40 0.046706 0.733304 0.105896 0.0522 Uiso d . 1 . .
H H41 0.058756 0.598646 0.027298 0.0561 Uiso d . 1 . .
H H42 0.194311 0.655116 0.041899 0.0561 Uiso d . 1 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Mo1 0.01580(18) 0.01817(18) 0.0225(2) 0.00485(14) 0.00681(16) 0.00696(15) Mo
Mo2 0.01421(17) 0.01238(16) 0.02019(19) 0.00386(13) 0.00687(15) 0.00489(13) Mo
Mo3 0.01457(18) 0.01746(18) 0.0230(2) 0.00302(14) 0.00833(16) 0.00697(15) Mo
Mo4 0.01711(18) 0.01583(17) 0.01909(19) 0.00618(14) 0.00918(15) 0.00713(14) Mo
Mo5 0.01552(18) 0.01765(18) 0.0279(2) 0.00319(14) 0.00980(17) 0.00805(15) Mo
Mo6 0.01832(19) 0.01529(17) 0.02046(19) 0.00559(14) 0.01050(16) 0.00655(14) Mo
Mo7 0.01560(18) 0.01834(18) 0.01871(19) 0.00269(14) 0.00569(15) 0.00551(14) Mo
Mo8 0.01366(17) 0.01222(16) 0.01815(18) 0.00368(13) 0.00649(14) 0.00443(13) Mo
Mo9 0.01405(17) 0.01775(18) 0.01901(19) 0.00330(13) 0.00595(15) 0.00667(14) Mo
Mo10 0.01321(17) 0.01381(17) 0.01882(18) 0.00385(13) 0.00652(14) 0.00507(13) Mo
Mo11 0.01324(17) 0.01954(18) 0.0219(2) 0.00333(13) 0.00701(15) 0.00811(15) Mo
Mo12 0.01403(17) 0.01682(17) 0.01800(18) 0.00478(13) 0.00778(14) 0.00653(14) Mo
O1 0.0243(19) 0.030(2) 0.038(2) 0.0123(15) 0.0139(17) 0.0144(17) O
O2 0.0179(16) 0.0142(15) 0.0280(18) 0.0048(12) 0.0090(14) 0.0066(13) O
O3 0.036(2) 0.033(2) 0.028(2) 0.0089(17) 0.0106(18) 0.0074(16) O
O4 0.0244(18) 0.0191(16) 0.0239(18) 0.0027(13) 0.0079(15) 0.0026(13) O
O5 0.0167(16) 0.0207(16) 0.0222(17) 0.0072(12) 0.0079(13) 0.0080(13) O
O6 0.0213(18) 0.0234(18) 0.035(2) 0.0073(14) 0.0117(16) 0.0154(15) O
O7 0.0240(18) 0.0168(16) 0.033(2) 0.0058(13) 0.0105(16) 0.0093(14) O
O8 0.0248(18) 0.0181(16) 0.0225(17) 0.0048(13) 0.0105(15) 0.0061(13) O
O9 0.0147(15) 0.0169(15) 0.0225(16) 0.0066(12) 0.0087(13) 0.0057(12) O
O10 0.0139(15) 0.0181(15) 0.0210(16) 0.0064(12) 0.0078(13) 0.0073(12) O
O11 0.0217(17) 0.0152(15) 0.0221(17) 0.0011(12) 0.0079(14) 0.0039(12) O
O12 0.0140(15) 0.0163(15) 0.0251(17) 0.0061(12) 0.0088(13) 0.0060(12) O
O13 0.0202(18) 0.034(2) 0.032(2) 0.0101(15) 0.0101(16) 0.0090(16) O
O14 0.028(2) 0.0222(18) 0.040(2) 0.0017(15) 0.0152(18) 0.0124(16) O
O15 0.0190(16) 0.0210(16) 0.0249(17) 0.0077(13) 0.0120(14) 0.0090(13) O
O16 0.033(2) 0.0287(19) 0.0232(18) 0.0095(16) 0.0124(16) 0.0080(15) O
O17 0.0220(17) 0.0180(16) 0.0225(17) 0.0057(13) 0.0102(14) 0.0054(13) O
O18 0.0228(19) 0.033(2) 0.045(2) 0.0123(16) 0.0143(18) 0.0128(18) O
O19 0.0218(17) 0.0228(17) 0.0286(18) 0.0104(14) 0.0155(15) 0.0089(14) O
O20 0.030(2) 0.0213(18) 0.041(2) 0.0022(15) 0.0191(18) 0.0095(16) O
O21 0.035(2) 0.0249(18) 0.0235(18) 0.0109(15) 0.0135(16) 0.0047(14) O
O22 0.0206(17) 0.0202(16) 0.0308(19) 0.0060(13) 0.0119(15) 0.0125(14) O
O23 0.0159(15) 0.0200(16) 0.0191(16) 0.0043(12) 0.0068(13) 0.0062(12) O
O24 0.037(2) 0.030(2) 0.0228(19) 0.0029(17) 0.0115(17) 0.0024(15) O
O25 0.0198(17) 0.0237(17) 0.035(2) 0.0066(14) 0.0119(15) 0.0169(15) O
O26 0.0217(19) 0.039(2) 0.040(2) 0.0125(17) 0.0084(17) 0.0175(18) O
O27 0.0228(18) 0.0166(15) 0.0284(19) 0.0018(13) 0.0087(15) 0.0056(13) O
O28 0.033(2) 0.0264(18) 0.0224(18) 0.0041(15) 0.0107(16) 0.0048(14) O
O29 0.0204(18) 0.034(2) 0.041(2) 0.0139(16) 0.0131(17) 0.0200(17) O
O30 0.0163(15) 0.0228(16) 0.0178(16) 0.0084(13) 0.0073(13) 0.0068(12) O
O31 0.0154(15) 0.0203(16) 0.0203(16) 0.0052(12) 0.0068(13) 0.0061(12) O
O32 0.0226(17) 0.0164(15) 0.0239(17) 0.0029(13) 0.0097(14) 0.0062(13) O
O33 0.0245(18) 0.0197(16) 0.032(2) 0.0037(14) 0.0108(16) 0.0102(14) O
O34 0.0170(16) 0.0217(16) 0.0181(16) 0.0021(12) 0.0071(13) 0.0024(12) O
O35 0.0151(15) 0.0177(15) 0.0163(15) 0.0040(11) 0.0056(12) 0.0043(12) O
O36 0.0201(18) 0.047(2) 0.036(2) 0.0154(17) 0.0142(17) 0.0196(18) O
O37 0.031(2) 0.0240(18) 0.032(2) 0.0004(15) 0.0105(17) 0.0108(15) O
O38 0.0172(16) 0.0245(17) 0.0220(17) 0.0085(13) 0.0107(14) 0.0072(13) O
O39 0.029(2) 0.0315(19) 0.0225(18) 0.0103(16) 0.0096(16) 0.0070(15) O
O1w 0.059(3) 0.035(2) 0.042(3) 0.024(2) -0.003(2) 0.001(2) O
O2w 0.084(4) 0.047(3) 0.062(4) 0.032(3) -0.006(3) -0.001(3) O
O3w 0.045(3) 0.110(4) 0.041(3) 0.044(3) 0.022(2) 0.032(3) O
O4w 0.071(4) 0.048(3) 0.063(4) 0.018(3) 0.027(3) 0.003(3) O
O5w 0.070(4) 0.085(5) 0.088(5) -0.011(3) -0.018(4) 0.045(4) O
O6w 0.127(8) 0.147(9) 0.149(9) 0.028(7) 0.018(7) 0.010(7) O
N1 0.036(3) 0.051(3) 0.029(3) 0.007(2) 0.006(2) 0.021(2) N
N2 0.028(2) 0.035(3) 0.033(3) 0.014(2) 0.003(2) 0.008(2) N
N3 0.031(3) 0.045(3) 0.038(3) 0.013(2) 0.011(2) 0.009(2) N
N4 0.040(3) 0.037(3) 0.051(3) 0.015(2) 0.017(3) 0.015(2) N
N5 0.033(3) 0.018(2) 0.037(3) 0.0040(17) 0.012(2) -0.0021(18) N
N6 0.039(3) 0.028(2) 0.047(3) 0.006(2) 0.024(3) -0.005(2) N
C1 0.043(4) 0.030(3) 0.049(4) 0.019(3) -0.003(3) -0.003(3) C
C2 0.047(4) 0.051(4) 0.036(3) 0.026(3) 0.015(3) -0.004(3) C
C3 0.041(5) 0.111(8) 0.061(5) -0.011(5) 0.021(4) 0.030(5) C
C4 0.021(3) 0.053(4) 0.058(4) 0.005(3) 0.015(3) 0.005(3) C
C5 0.031(3) 0.029(3) 0.036(3) 0.008(2) 0.006(3) -0.003(2) C
C6 0.035(3) 0.028(3) 0.049(4) 0.005(2) 0.000(3) 0.008(3) C
C7 0.033(3) 0.039(4) 0.067(5) 0.009(3) 0.025(3) 0.013(3) C
C8 0.027(3) 0.038(3) 0.051(4) 0.007(3) 0.004(3) 0.004(3) C
C9 0.033(3) 0.034(3) 0.042(3) 0.011(2) 0.017(3) -0.003(3) C
C10 0.062(5) 0.058(5) 0.048(4) 0.034(4) 0.032(4) 0.017(3) C
C11 0.040(4) 0.047(4) 0.049(4) 0.013(3) 0.005(3) -0.015(3) C
C12 0.033(3) 0.026(3) 0.076(5) 0.003(2) 0.019(3) -0.003(3) C
C13 0.029(3) 0.042(4) 0.054(4) 0.002(3) -0.004(3) -0.002(3) C
C14 0.037(4) 0.051(4) 0.060(5) 0.020(3) 0.024(3) 0.017(3) C
C15 0.051(4) 0.035(3) 0.051(4) 0.005(3) 0.035(4) 0.002(3) C
C16 0.046(4) 0.024(3) 0.048(4) 0.000(2) 0.028(3) 0.001(2) C
C17 0.041(4) 0.042(4) 0.042(4) 0.005(3) 0.012(3) 0.014(3) C
C18 0.039(4) 0.049(4) 0.040(4) 0.003(3) 0.018(3) -0.006(3) C

II

Chemical data

Structural Formula Sum: C12 H37.32 Mo8 N4 O30.66 [ Help ]

Formula weight: 1495.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: P-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4

a: 7.8907(5) Å [ Help ]

b: 10.0855(3) Å [ Help ]

c: 12.4131(8) Å [ Help ]

α: 113.685(4) ° [ Help ]

β: 92.857(7) ° [ Help ]

γ: 101.244(5) ° [ Help ]

Volume: 878.20(9) Å3 [ Help ]

Z: 1 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.0633(3) -0.4284(5) -0.4159(6)

μ: 2.874 mm-1 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.649 [ Help ]

Maximum transmission factor: 0.826 [ Help ]

Refinement details

Total nb. of reflections: 39145 [ Help ]

Nb. of observed reflections: 21512 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(all): 0.1076 [ Help ]

R(obs): 0.0517 [ Help ]

wR(obs): 0.1194 [ Help ]

wR(all): 0.1327 [ Help ]

S(all): 1.34 [ Help ]

Nb. of reflections: 39145 [ Help ]

Nb. of parameters: 566 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.001936I2) [ Help ]

Δ/σ(max): 0.0016 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 2.11 e_Å-3 [ Help ]

Δρ(min): -1.88 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Mo Mo1 0.01475(2) 0.10641(2) 0.793165(14) 0.01834(6) Uani d . 1 . .
Mo Mo2 0.41800(2) 0.149828(18) 0.739826(14) 0.01804(5) Uani d . 1 . .
Mo Mo3 0.304037(18) 0.117739(17) 0.419560(14) 0.01527(5) Uani d . 1 . .
Mo Mo4 -0.114145(19) 0.118717(16) 0.480196(13) 0.01409(5) Uani d . 1 . .
O O1 -0.06329(17) 0.05779(15) 0.60558(12) 0.0165(4) Uani d . 1 . .
O O2 -0.1051(2) 0.2348(2) 0.84722(16) 0.0333(6) Uani d . 1 . .
O O3 -0.17194(18) -0.08043(17) 0.72417(13) 0.0206(5) Uani d . 1 . .
O O4 0.0839(2) 0.0760(2) 0.91185(15) 0.0317(6) Uani d . 1 . .
O O5 0.18520(18) -0.04563(16) 0.68331(12) 0.0185(4) Uani d . 1 . .
O O6 0.22161(19) 0.23677(16) 0.78452(13) 0.0218(5) Uani d . 1 . .
O O7 0.4736(2) 0.1296(2) 0.86514(15) 0.0343(7) Uani d . 1 . .
O O8 0.55103(18) -0.00333(17) 0.64663(13) 0.0233(5) Uani d . 1 . .
O O9 0.5569(2) 0.30712(19) 0.75102(17) 0.0328(6) Uani d . 1 . .
O O10 0.30421(17) 0.08414(15) 0.55868(12) 0.0179(4) Uani d . 1 . .
O O11 0.4254(2) 0.29384(18) 0.46168(15) 0.0260(5) Uani d . 1 . .
O O12 0.09476(18) 0.23147(16) 0.49390(13) 0.0205(5) Uani d . 1 . .
O O13 -0.2353(2) 0.24376(18) 0.54182(15) 0.0258(5) Uani d . 1 . .
O O1w 0.2991(6) 0.4617(3) 0.3448(4) 0.0890(17) Uani d . 0.932(3) . .
O O2w 0.3184(6) 0.1670(7) 0.1090(4) 0.0745(18) Uani d . 0.855(4) . .
O O3w 0.2867(14) 0.4379(9) 0.0478(7) 0.129(5) Uani d . 0.554(16) . .
N N1a 0.0186(3) 0.6031(3) 0.7674(3) 0.0327(8) Uani d . 0.487 . .
N N2a 0.3348(6) 0.7035(6) 0.8312(5) 0.049(5) Uani d . 0.487 . .
C C1a 0.0534(7) 0.7570(6) 0.8508(5) 0.0447(17) Uani d . 0.487 . .
C C2a 0.1028(7) 0.5898(6) 0.6645(5) 0.049(2) Uani d . 0.487 . .
C C3a 0.0843(7) 0.5154(7) 0.8242(6) 0.0554(19) Uani d . 0.487 . .
C C4a 0.2446(7) 0.8174(6) 0.8873(5) 0.049(4) Uani d . 0.487 . .
C C5a 0.2949(8) 0.6500(8) 0.7027(6) 0.067(5) Uani d . 0.487 . .
C C6a 0.2787(7) 0.5790(7) 0.8664(6) 0.062(5) Uani d . 0.487 . .
H H1a -0.1000(3) 0.5690(3) 0.7435(3) 0.0481(15) Uani d . 0.487 . .
H H2a 0.4527(3) 0.7440(3) 0.8547(3) 0.076(9) Uani d . 0.487 . .
H H3a -0.0027(3) 0.7650(3) 0.9203(3) 0.074(3) Uani d . 0.487 . .
H H4a 0.0075(3) 0.8137(3) 0.8140(3) 0.065(3) Uani d . 0.487 . .
H H5a 0.0585(3) 0.6464(3) 0.6269(3) 0.066(3) Uani d . 0.487 . .
H H6a 0.0798(3) 0.4857(3) 0.6091(3) 0.075(3) Uani d . 0.487 . .
H H7a 0.0642(3) 0.4124(3) 0.7669(3) 0.082(3) Uani d . 0.487 . .
H H8a 0.0241(3) 0.5213(3) 0.8916(3) 0.083(3) Uani d . 0.487 . .
H H9a 0.2824(3) 0.8988(3) 0.8646(3) 0.073(5) Uani d . 0.487 . .
H H10a 0.2714(3) 0.8547(3) 0.9729(3) 0.072(5) Uani d . 0.487 . .
H H11a 0.3551(3) 0.5721(3) 0.6636(3) 0.106(8) Uani d . 0.487 . .
H H12a 0.3342(3) 0.7315(3) 0.6804(3) 0.095(7) Uani d . 0.487 . .
H H13a 0.3006(3) 0.6165(3) 0.9522(3) 0.084(6) Uani d . 0.487 . .
H H14a 0.3412(3) 0.5023(3) 0.8286(3) 0.098(7) Uani d . 0.487 . .
N N1b 0.2228(8) 0.5251(4) 0.8063(4) 0.087(3) Uani d . 0.513 . .
N N2b 0.2257(11) 0.7672(6) 0.8018(6) 0.068(18) Uani d . 0.513 . .
C C1b 0.2981(11) 0.5322(7) 0.7048(6) 0.149(8) Uani d . 0.513 . .
C C2b 0.3241(11) 0.6415(7) 0.9140(6) 0.256(10) Uani d . 0.513 . .
C C3b 0.0412(12) 0.5424(7) 0.7988(7) 0.306(11) Uani d . 0.513 . .
C C4b 0.3020(11) 0.6795(7) 0.7040(6) 0.158(17) Uani d . 0.513 . .
C C5b 0.3256(13) 0.7887(7) 0.9120(7) 0.29(2) Uani d . 0.513 . .
C C6b 0.0414(13) 0.6900(7) 0.7931(7) 0.22(2) Uani d . 0.513 . .
H H1b 0.2259(8) 0.4347(4) 0.8070(4) 0.128(5) Uani d . 0.513 . .
H H2b 0.2307(8) 0.8579(4) 0.7995(4) 0.10(3) Uani d . 0.513 . .
H H3b 0.2284(8) 0.4541(4) 0.6326(4) 0.341(13) Uani d . 0.513 . .
H H4b 0.4160(8) 0.5183(4) 0.7090(4) 0.272(16) Uani d . 0.513 . .
H H5b 0.4428(8) 0.6293(4) 0.9192(4) 0.375(18) Uani d . 0.513 . .
H H6b 0.2720(8) 0.6368(4) 0.9819(4) 0.505(13) Uani d . 0.513 . .
H H7b -0.0077(8) 0.5410(4) 0.8686(4) 0.567(17) Uani d . 0.513 . .
H H8b -0.0280(8) 0.4616(4) 0.7277(4) 0.51(2) Uani d . 0.513 . .
H H9b 0.4219(8) 0.7308(4) 0.7097(4) 0.35(3) Uani d . 0.513 . .
H H10b 0.2373(8) 0.6655(4) 0.6302(4) 0.31(2) Uani d . 0.513 . .
H H11b 0.2745(8) 0.8479(4) 0.9791(4) 0.54(3) Uani d . 0.513 . .
H H12b 0.4450(8) 0.8411(4) 0.9177(4) 0.50(4) Uani d . 0.513 . .
H H13b -0.0227(8) 0.6719(4) 0.7179(4) 0.34(3) Uani d . 0.513 . .
H H14b -0.0101(8) 0.7505(4) 0.8594(4) 0.42(3) Uani d . 0.513 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Mo1 0.01765(7) 0.02411(8) 0.01514(7) 0.00836(6) 0.00484(5) 0.00828(6) Mo
Mo2 0.01580(7) 0.02150(7) 0.01672(7) 0.00599(5) 0.00213(5) 0.00724(6) Mo
Mo3 0.01236(6) 0.01932(7) 0.01823(7) 0.00569(5) 0.00447(5) 0.01086(6) Mo
Mo4 0.01378(6) 0.01632(6) 0.01532(7) 0.00663(5) 0.00372(5) 0.00822(5) Mo
O1 0.0160(5) 0.0198(5) 0.0162(5) 0.0059(4) 0.0029(4) 0.0093(4) O
O2 0.0317(8) 0.0347(8) 0.0328(9) 0.0180(7) 0.0112(7) 0.0079(7) O
O3 0.0180(6) 0.0297(7) 0.0203(6) 0.0068(5) 0.0041(5) 0.0159(5) O
O4 0.0331(8) 0.0440(9) 0.0226(7) 0.0111(7) 0.0048(6) 0.0176(7) O
O5 0.0185(6) 0.0244(6) 0.0176(6) 0.0089(5) 0.0042(5) 0.0118(5) O
O6 0.0194(6) 0.0212(6) 0.0235(7) 0.0084(5) 0.0053(5) 0.0063(5) O
O7 0.0341(9) 0.0518(10) 0.0235(8) 0.0176(8) 0.0022(6) 0.0191(7) O
O8 0.0188(6) 0.0308(7) 0.0251(7) 0.0140(5) 0.0075(5) 0.0124(6) O
O9 0.0246(7) 0.0270(7) 0.0414(9) 0.0020(6) 0.0044(7) 0.0108(7) O
O10 0.0156(5) 0.0216(6) 0.0181(6) 0.0044(4) 0.0023(4) 0.0100(5) O
O11 0.0210(6) 0.0239(6) 0.0352(8) 0.0028(5) 0.0051(6) 0.0155(6) O
O12 0.0172(6) 0.0201(6) 0.0266(7) 0.0062(5) 0.0058(5) 0.0110(5) O
O13 0.0269(7) 0.0267(7) 0.0282(7) 0.0167(6) 0.0080(6) 0.0108(6) O
O1w 0.096(3) 0.0367(13) 0.114(3) 0.0113(15) -0.036(2) 0.0194(16) O
O2w 0.0485(17) 0.120(3) 0.0554(18) -0.0029(19) -0.0035(14) 0.048(2) O
O3w 0.169(10) 0.092(6) 0.077(5) -0.019(5) -0.014(5) 0.013(4) O
N1a 0.0295(9) 0.0334(10) 0.0397(12) 0.0061(8) 0.0042(8) 0.0205(9) N
N2a 0.0284(11) 0.060(8) 0.065(9) 0.006(2) 0.005(2) 0.037(7) N
C1a 0.043(4) 0.0424(12) 0.044(2) 0.019(2) 0.002(2) 0.0094(13) C
C2a 0.057(3) 0.053(4) 0.032(2) 0.009(3) 0.009(2) 0.016(2) C
C3a 0.051(2) 0.052(3) 0.081(3) 0.001(2) -0.0018(18) 0.052(2) C
C4a 0.050(5) 0.039(4) 0.050(6) 0.001(4) -0.012(4) 0.017(4) C
C5a 0.0504(19) 0.094(8) 0.060(8) 0.013(3) 0.030(3) 0.036(7) C
C6a 0.049(2) 0.064(8) 0.093(6) 0.015(3) -0.008(3) 0.054(6) C
H1a 0.0309(9) 0.050(2) 0.063(2) 0.0024(10) -0.0015(10) 0.0273(18) H
H2a 0.0292(13) 0.096(13) 0.107(15) 0.000(3) 0.000(4) 0.056(12) H
H3a 0.060(7) 0.095(3) 0.051(2) 0.034(4) 0.020(3) 0.0075(19) H
H4a 0.065(5) 0.0394(16) 0.081(4) 0.026(2) -0.016(3) 0.0125(19) H
H5a 0.083(4) 0.078(5) 0.040(3) 0.000(4) -0.007(3) 0.036(3) H
H6a 0.088(6) 0.066(4) 0.046(2) 0.021(5) 0.009(3) -0.003(2) H
H7a 0.080(4) 0.042(2) 0.132(5) 0.002(3) -0.017(3) 0.053(3) H
H8a 0.070(4) 0.111(4) 0.098(3) -0.012(4) 0.004(3) 0.089(3) H
H9a 0.075(6) 0.040(4) 0.093(10) -0.014(4) -0.030(6) 0.033(5) H
H10a 0.076(9) 0.065(5) 0.049(6) 0.005(6) -0.021(6) 0.007(4) H
H11a 0.071(4) 0.143(12) 0.095(11) 0.043(7) 0.053(6) 0.029(10) H
H12a 0.074(3) 0.142(11) 0.082(12) -0.009(5) 0.031(5) 0.074(10) H
H13a 0.074(4) 0.103(11) 0.099(7) 0.006(6) -0.025(4) 0.079(7) H
H14a 0.070(3) 0.078(11) 0.161(11) 0.038(5) -0.013(4) 0.060(9) H
N1b 0.141(6) 0.0365(17) 0.112(3) 0.043(3) 0.061(3) 0.044(2) N
N2b 0.11(4) 0.038(6) 0.067(19) 0.027(14) 0.01(2) 0.034(9) N
C1b 0.303(14) 0.140(10) 0.099(10) 0.175(9) 0.117(10) 0.080(9) C
C2b 0.61(2) 0.081(7) 0.074(8) 0.128(11) -0.082(10) 0.024(6) C
C3b 0.15(3) 0.180(8) 0.762(12) 0.093(12) 0.207(13) 0.331(8) C
C4b 0.25(3) 0.204(16) 0.19(2) 0.194(18) 0.17(2) 0.177(16) C
C5b 0.62(5) 0.041(9) 0.14(2) 0.070(18) -0.20(2) -0.008(12) C
C6b 0.13(5) 0.154(8) 0.523(18) 0.097(17) 0.17(2) 0.241(10) C
H1b 0.177(12) 0.052(2) 0.207(5) 0.060(4) 0.094(6) 0.083(3) H
H2b 0.13(7) 0.059(10) 0.14(3) 0.03(2) 0.01(4) 0.072(16) H
H3b 0.79(2) 0.180(17) 0.066(10) 0.310(16) 0.005(11) -0.016(11) H
H4b 0.36(3) 0.314(17) 0.46(2) 0.306(16) 0.34(2) 0.346(17) H
H5b 0.56(4) 0.108(13) 0.381(16) 0.01(2) -0.349(18) 0.104(12) H
H6b 1.35(3) 0.260(16) 0.083(9) 0.481(18) 0.181(12) 0.115(10) H
H7b 0.51(3) 0.462(16) 1.30(2) 0.415(18) 0.73(2) 0.741(17) H
H8b 0.14(5) 0.178(13) 1.241(19) -0.06(2) -0.13(2) 0.378(13) H
H9b 0.28(5) 0.42(3) 0.79(4) 0.31(3) 0.40(4) 0.56(3) H
H10b 0.70(5) 0.32(3) 0.10(2) 0.40(3) 0.19(2) 0.15(2) H
H11b 1.40(7) 0.143(16) 0.07(3) 0.37(3) -0.08(3) -0.027(18) H
H12b 0.58(8) 0.073(16) 0.67(4) -0.09(3) -0.54(4) 0.13(2) H
H13b 0.10(7) 0.174(15) 0.77(2) 0.00(3) -0.11(3) 0.253(14) H
H14b 0.48(7) 0.363(15) 0.88(3) 0.38(3) 0.59(3) 0.522(18) H

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_y q_z
1 0.06330 -0.4284 -0.41590
2 0.12660 -0.8568 -0.83180
3 0.18990 -1.2852 -1.24770

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
O3wo1 O3w 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
O3wo1 0.008(10) -0.013(10)

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Mo1x1 Mo1 x 1
Mo1y1 Mo1 y 1
Mo1z1 Mo1 z 1
Mo1x2 Mo1 x 2
Mo1y2 Mo1 y 2
Mo1z2 Mo1 z 2
Mo1x3 Mo1 x 3
Mo1y3 Mo1 y 3
Mo1z3 Mo1 z 3
Mo2x1 Mo2 x 1
Mo2y1 Mo2 y 1
Mo2z1 Mo2 z 1
Mo2x2 Mo2 x 2
Mo2y2 Mo2 y 2
Mo2z2 Mo2 z 2
Mo2x3 Mo2 x 3
Mo2y3 Mo2 y 3
Mo2z3 Mo2 z 3
Mo3x1 Mo3 x 1
Mo3y1 Mo3 y 1
Mo3z1 Mo3 z 1
Mo3x2 Mo3 x 2
Mo3y2 Mo3 y 2
Mo3z2 Mo3 z 2
Mo3x3 Mo3 x 3
Mo3y3 Mo3 y 3
Mo3z3 Mo3 z 3
Mo4x1 Mo4 x 1
Mo4y1 Mo4 y 1
Mo4z1 Mo4 z 1
Mo4x2 Mo4 x 2
Mo4y2 Mo4 y 2
Mo4z2 Mo4 z 2
Mo4x3 Mo4 x 3
Mo4y3 Mo4 y 3
Mo4z3 Mo4 z 3
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O2x2 O2 x 2
O2y2 O2 y 2
O2z2 O2 z 2
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O4x2 O4 x 2
O4y2 O4 y 2
O4z2 O4 z 2
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O5x2 O5 x 2
O5y2 O5 y 2
O5z2 O5 z 2
O6x1 O6 x 1
O6y1 O6 y 1
O6z1 O6 z 1
O6x2 O6 x 2
O6y2 O6 y 2
O6z2 O6 z 2
O7x1 O7 x 1
O7y1 O7 y 1
O7z1 O7 z 1
O7x2 O7 x 2
O7y2 O7 y 2
O7z2 O7 z 2
O8x1 O8 x 1
O8y1 O8 y 1
O8z1 O8 z 1
O8x2 O8 x 2
O8y2 O8 y 2
O8z2 O8 z 2
O9x1 O9 x 1
O9y1 O9 y 1
O9z1 O9 z 1
O9x2 O9 x 2
O9y2 O9 y 2
O9z2 O9 z 2
O10x1 O10 x 1
O10y1 O10 y 1
O10z1 O10 z 1
O10x2 O10 x 2
O10y2 O10 y 2
O10z2 O10 z 2
O11x1 O11 x 1
O11y1 O11 y 1
O11z1 O11 z 1
O11x2 O11 x 2
O11y2 O11 y 2
O11z2 O11 z 2
O12x1 O12 x 1
O12y1 O12 y 1
O12z1 O12 z 1
O12x2 O12 x 2
O12y2 O12 y 2
O12z2 O12 z 2
O13x1 O13 x 1
O13y1 O13 y 1
O13z1 O13 z 1
O13x2 O13 x 2
O13y2 O13 y 2
O13z2 O13 z 2
O1wx1 O1w x 1
O1wy1 O1w y 1
O1wz1 O1w z 1
O1wx2 O1w x 2
O1wy2 O1w y 2
O1wz2 O1w z 2
O2wx1 O2w x 1
O2wy1 O2w y 1
O2wz1 O2w z 1
O2wx2 O2w x 2
O2wy2 O2w y 2
O2wz2 O2w z 2
O3wx1 O3w x 1
O3wy1 O3w y 1
O3wz1 O3w z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Mo1x1 0.01299(3) 0.00173(3)
Mo1y1 0.02001(3) -0.01539(3)
Mo1z1 0.01094(2) 0.00305(2)
Mo1x2 0.00081(5) -0.00261(5)
Mo1y2 -0.00031(4) -0.00121(4)
Mo1z2 -0.00233(3) 0.00154(3)
Mo1x3 0.00152(11) 0.00161(11)
Mo1y3 0.00709(7) 0.00131(7)
Mo1z3 -0.00063(6) 0.00391(6)
Mo2x1 0.01297(3) 0.00311(3)
Mo2y1 0.01608(3) -0.00520(2)
Mo2z1 0.00942(2) 0.006949(19)
Mo2x2 0.00137(5) -0.00158(5)
Mo2y2 0.00030(4) -0.00037(4)
Mo2z2 -0.00234(3) 0.00187(3)
Mo2x3 0.00190(13) 0.00096(13)
Mo2y3 0.00324(9) 0.00126(9)
Mo2z3 -0.00103(7) 0.00215(7)
Mo3x1 -0.00328(3) 0.01086(3)
Mo3y1 -0.00814(2) 0.01121(2)
Mo3z1 -0.006788(18) 0.01144(2)
Mo3x2 -0.00048(4) 0.00181(4)
Mo3y2 -0.00053(4) 0.00052(4)
Mo3z2 -0.00077(3) -0.00295(3)
Mo3x3 -0.00084(14) 0.00116(14)
Mo3y3 0.00135(10) -0.00132(11)
Mo3z3 0.00063(8) -0.00338(8)
Mo4x1 0.00040(3) 0.01207(3)
Mo4y1 -0.00370(2) 0.01270(2)
Mo4z1 -0.004949(18) 0.013123(19)
Mo4x2 0.00112(4) 0.00152(4)
Mo4y2 0.00023(3) 0.00067(3)
Mo4z2 -0.00144(3) -0.00231(3)
Mo4x3 -0.00086(13) 0.00173(13)
Mo4y3 -0.00032(10) -0.00088(10)
Mo4z3 -0.00157(7) -0.00306(7)
O1x1 0.0056(2) 0.0095(2)
O1y1 0.01093(19) 0.00797(19)
O1z1 0.00426(15) 0.01190(16)
O1x2 0.0013(3) 0.0008(3)
O1y2 0.0007(3) 0.0005(3)
O1z2 -0.0022(2) -0.0020(2)
O2x1 0.0127(3) -0.0048(3)
O2y1 0.0096(3) -0.0262(3)
O2z1 0.0142(2) 0.0086(2)
O2x2 -0.0032(5) -0.0010(5)
O2y2 -0.0024(4) 0.0007(4)
O2z2 0.0009(3) 0.0029(3)
O3x1 0.0098(2) 0.0078(2)
O3y1 0.0243(2) -0.0001(2)
O3z1 0.01429(17) 0.00542(17)
O3x2 0.0029(4) -0.0006(4)
O3y2 0.0019(3) -0.0022(3)
O3z2 -0.0021(2) -0.0030(2)
O4x1 0.0123(3) 0.0044(3)
O4y1 0.0182(3) -0.0345(3)
O4z1 0.0129(2) -0.0073(2)
O4x2 -0.0002(5) -0.0043(4)
O4y2 -0.0040(4) -0.0022(4)
O4z2 -0.0027(3) 0.0023(3)
O5x1 0.0080(2) 0.0105(2)
O5y1 0.0223(2) 0.0033(2)
O5z1 0.01257(16) 0.00746(16)
O5x2 0.0014(4) 0.0004(4)
O5y2 0.0009(3) -0.0005(3)
O5z2 -0.0016(2) -0.0026(2)
O6x1 0.0133(3) -0.0018(3)
O6y1 0.0148(2) -0.0153(2)
O6z1 0.01106(18) 0.00607(18)
O6x2 -0.0014(4) -0.0026(4)
O6y2 -0.0003(3) -0.0013(3)
O6z2 -0.0012(2) 0.0036(2)
O7x1 0.0153(3) -0.0039(3)
O7y1 0.0219(3) -0.0217(3)
O7z1 0.0136(2) -0.0003(2)
O7x2 -0.0011(5) -0.0014(5)
O7y2 0.0004(4) 0.0022(4)
O7z2 -0.0017(3) 0.0046(3)
O8x1 0.0054(2) 0.0098(2)
O8y1 0.0122(2) 0.0066(2)
O8z1 0.00748(18) 0.00990(18)
O8x2 0.0013(4) 0.0003(4)
O8y2 0.0000(3) -0.0004(3)
O8z2 -0.0027(3) -0.0018(3)
O9x1 0.0128(3) 0.0003(3)
O9y1 0.0118(2) -0.0082(2)
O9z1 0.0085(2) 0.0109(2)
O9x2 -0.0001(4) -0.0024(4)
O9y2 0.0007(4) -0.0004(4)
O9z2 -0.0005(3) 0.0029(3)
O10x1 0.0039(2) 0.0107(2)
O10y1 0.00840(19) 0.00922(19)
O10z1 0.00156(16) 0.01162(16)
O10x2 0.0011(3) 0.0019(3)
O10y2 0.0004(3) 0.0004(3)
O10z2 -0.0020(2) -0.0019(2)
O11x1 -0.0016(3) 0.0136(3)
O11y1 -0.0017(2) 0.0141(2)
O11z1 -0.0073(2) 0.0172(2)
O11x2 0.0014(4) 0.0016(4)
O11y2 0.0006(3) 0.0015(3)
O11z2 -0.0039(3) -0.0005(3)
O12x1 0.0013(2) 0.0125(2)
O12y1 0.0006(2) 0.0138(2)
O12z1 -0.00535(18) 0.01749(18)
O12x2 0.0018(4) 0.0003(4)
O12y2 -0.0007(3) 0.0001(3)
O12z2 -0.0038(2) -0.0008(2)
O13x1 0.0031(3) 0.0139(3)
O13y1 0.0023(2) 0.0145(2)
O13z1 -0.00192(19) 0.01862(19)
O13x2 0.0012(4) 0.0002(4)
O13y2 -0.0003(3) -0.0002(3)
O13z2 -0.0028(3) 0.0002(3)
O1wx1 0.0149(7) -0.0173(7)
O1wy1 -0.0075(4) -0.0003(4)
O1wz1 -0.0189(5) 0.0183(5)
O1wx2 0.0036(9) 0.0028(11)
O1wy2 0.0007(6) -0.0026(7)
O1wz2 -0.0033(6) -0.0021(7)
O2wx1 0.0341(10) 0.0095(7)
O2wy1 -0.0488(12) -0.0338(8)
O2wz1 -0.0052(6) -0.0105(4)
O2wx2 -0.0147(9) -0.0035(9)
O2wy2 0.0144(10) 0.0137(11)
O2wz2 0.0024(6) 0.0011(6)
O3wx1 -0.0057(16) -0.0071(15)
O3wy1 -0.0208(11) -0.0143(11)
O3wz1 0.0102(8) -0.0075(8)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Mo1U111 Mo1 U11 1
Mo1U221 Mo1 U22 1
Mo1U331 Mo1 U33 1
Mo1U121 Mo1 U12 1
Mo1U131 Mo1 U13 1
Mo1U231 Mo1 U23 1
Mo2U111 Mo2 U11 1
Mo2U221 Mo2 U22 1
Mo2U331 Mo2 U33 1
Mo2U121 Mo2 U12 1
Mo2U131 Mo2 U13 1
Mo2U231 Mo2 U23 1
Mo3U111 Mo3 U11 1
Mo3U221 Mo3 U22 1
Mo3U331 Mo3 U33 1
Mo3U121 Mo3 U12 1
Mo3U131 Mo3 U13 1
Mo3U231 Mo3 U23 1
Mo4U111 Mo4 U11 1
Mo4U221 Mo4 U22 1
Mo4U331 Mo4 U33 1
Mo4U121 Mo4 U12 1
Mo4U131 Mo4 U13 1
Mo4U231 Mo4 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Mo1U111 -0.00125(10) -0.00118(10)
Mo1U221 -0.00077(13) 0.00009(11)
Mo1U331 -0.00198(10) -0.00038(10)
Mo1U121 -0.00084(9) 0.00031(8)
Mo1U131 -0.00076(8) -0.00047(8)
Mo1U231 -0.00225(9) 0.00037(8)
Mo2U111 -0.00106(10) -0.00049(9)
Mo2U221 -0.00170(10) 0.00150(9)
Mo2U331 -0.00069(10) 0.00119(10)
Mo2U121 -0.00090(8) 0.00006(7)
Mo2U131 -0.00063(8) 0.00129(8)
Mo2U231 -0.00173(8) 0.00111(8)
Mo3U111 -0.00038(9) 0.00037(8)
Mo3U221 -0.00037(8) 0.00086(9)
Mo3U331 -0.00180(10) 0.00241(11)
Mo3U121 -0.00008(7) 0.00035(7)
Mo3U131 -0.00041(7) 0.00100(8)
Mo3U231 -0.00080(7) 0.00177(8)
Mo4U111 -0.00099(9) 0.00016(8)
Mo4U221 -0.00073(8) 0.00047(8)
Mo4U331 -0.00033(9) 0.00225(10)
Mo4U121 -0.00088(7) 0.00027(7)
Mo4U131 -0.00061(7) 0.00057(7)
Mo4U231 -0.00046(7) 0.00109(7)

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
O1w 0.866(6) 0.932(3)
O2w 0.067(4) 0.855(4)
N1a 0.0835 0.487
N2a 0.0835 0.487
C1a 0.0835 0.487
C2a 0.0835 0.487
C3a 0.0835 0.487
C4a 0.0835 0.487
C5a 0.0835 0.487
C6a 0.0835 0.487
H1a 0.0835 0.487
H2a 0.0835 0.487
H3a 0.0835 0.487
H4a 0.0835 0.487
H5a 0.0835 0.487
H6a 0.0835 0.487
H7a 0.0835 0.487
H8a 0.0835 0.487
H9a 0.0835 0.487
H10a 0.0835 0.487
H11a 0.0835 0.487
H12a 0.0835 0.487
H13a 0.0835 0.487
H14a 0.0835 0.487
N1b 0.6136 0.513
N2b 0.6136 0.513
C1b 0.6136 0.513
C2b 0.6136 0.513
C3b 0.6136 0.513
C4b 0.6136 0.513
C5b 0.6136 0.513
C6b 0.6136 0.513
H1b 0.6136 0.513
H2b 0.6136 0.513
H3b 0.6136 0.513
H4b 0.6136 0.513
H5b 0.6136 0.513
H6b 0.6136 0.513
H7b 0.6136 0.513
H8b 0.6136 0.513
H9b 0.6136 0.513
H10b 0.6136 0.513
H11b 0.6136 0.513
H12b 0.6136 0.513
H13b 0.6136 0.513
H14b 0.6136 0.513