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The title compound, (CH6N3)2[Na2Ni(OH)6Mo6O18]·10H2O, features inversion-generated hexa­molybdonickelate anions (Ni site symmetry \overline{1}). The anions are linked by octa­hedrally coordinated Na+ cations into extended sheets. The guanidinium cations and uncoordinated water mol­ecules link the sheets together via O—H...O and N—H...O hydrogen bonds to form a three-dimensional network. Two water mol­ecule O atoms have site symmetry 2.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604503X/hb2182sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680604503X/hb2182Isup2.hkl
Contains datablock I

CCDC reference: 629831

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](N-C) = 0.005 Å
  • R factor = 0.023
  • wR factor = 0.060
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.09 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.11 Ratio PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B .. O11 .. 2.81 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 14
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL.

Bis(guanidinium) hexahydroxooctadecaoxodisodiohexamolybdonickelate decahydrate top
Crystal data top
(CH6N3)2[Na2Ni(OH)6Mo6O18]·10H2OF(000) = 2664
Mr = 1370.69Dx = 2.480 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 5347 reflections
a = 25.2247 (9) Åθ = 1.8–26.1°
b = 11.6583 (4) ŵ = 2.62 mm1
c = 13.7668 (5) ÅT = 293 K
β = 114.918 (4)°Prism, green
V = 3671.6 (3) Å30.28 × 0.24 × 0.18 mm
Z = 4
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
3557 independent reflections
Radiation source: fine-focus sealed tube3275 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
ω and φ scansθmax = 26.0°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 3130
Tmin = 0.475, Tmax = 0.630k = 1411
9516 measured reflectionsl = 1616
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024Hydrogen site location: difference Fourier map
wR(F2) = 0.060H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0316P)2 + 13.3478P]
where P = (Fo2 + 2Fc2)/3
3557 reflections(Δ/σ)max < 0.001
233 parametersΔρmax = 0.65 e Å3
0 restraintsΔρmin = 0.63 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni0.75000.75000.00000.01399 (12)
Mo10.875219 (11)0.65271 (2)0.18571 (2)0.01685 (8)
Mo20.627324 (11)0.71958 (2)0.03086 (2)0.01634 (8)
Mo30.752803 (11)0.62372 (2)0.21791 (2)0.01563 (8)
Na0.83122 (6)0.34440 (12)0.19303 (11)0.0304 (3)
O10.78101 (9)0.60580 (18)0.08711 (16)0.0160 (4)
H10.77190.53890.05610.019*
O20.72033 (9)0.78138 (17)0.11499 (16)0.0151 (4)
H20.72520.84730.14520.018*
O30.83390 (9)0.80500 (18)0.08610 (17)0.0168 (4)
H30.83820.86670.11470.020*
O40.88537 (10)0.64101 (18)0.05404 (18)0.0200 (5)
O50.82963 (10)0.69438 (19)0.26683 (17)0.0191 (4)
O60.77292 (11)0.4850 (2)0.25988 (19)0.0258 (5)
O70.61116 (10)0.7807 (2)0.12909 (18)0.0254 (5)
O80.67600 (9)0.59067 (18)0.10722 (18)0.0195 (4)
O90.89049 (11)0.5110 (2)0.22220 (19)0.0270 (5)
O100.93650 (10)0.7243 (2)0.26786 (19)0.0317 (6)
O110.56614 (11)0.6427 (2)0.0445 (2)0.0301 (6)
O120.73482 (10)0.6854 (2)0.31356 (18)0.0248 (5)
OW10.75490 (12)0.3860 (2)0.0220 (2)0.0315 (6)
H1WA0.72450.36610.02920.038*
H1WB0.74740.36010.03850.038*
OW20.65516 (15)0.3564 (2)0.0716 (2)0.0471 (8)
H2WA0.66360.42810.09640.057*
H2WB0.66820.32330.13550.057*
OW30.63482 (16)0.4915 (3)0.2827 (3)0.0581 (9)
H3WA0.62550.54510.31540.070*
H3WB0.65110.53130.24700.070*
OW40.50000.4497 (7)0.25000.113 (5)
H4W0.53000.40790.26240.135*
OW50.50000.6753 (7)0.25000.142 (4)
H5W0.49200.63100.29690.171*
OW60.88282 (14)0.2150 (3)0.1377 (2)0.0466 (7)
H6WA0.91820.22180.18120.056*
H6WB0.87720.19870.07610.056*
N10.90291 (13)0.5722 (3)0.4734 (2)0.0337 (7)
H1A0.88170.61520.42050.040*
H1B0.88870.50980.48600.040*
N20.98862 (15)0.5344 (3)0.6167 (3)0.0459 (9)
H2A0.97380.47250.62860.055*
H2B1.02410.55280.65770.055*
N30.97935 (16)0.6976 (3)0.5166 (3)0.0491 (10)
H3A0.95860.74130.46400.059*
H3B1.01480.71610.55760.059*
C10.95669 (15)0.6017 (3)0.5347 (3)0.0281 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni0.0136 (3)0.0149 (3)0.0125 (3)0.0014 (2)0.0045 (2)0.0013 (2)
Mo10.01433 (14)0.01939 (14)0.01446 (14)0.00183 (10)0.00376 (10)0.00253 (10)
Mo20.01388 (14)0.01949 (15)0.01508 (14)0.00034 (10)0.00553 (10)0.00090 (10)
Mo30.01756 (14)0.01569 (14)0.01377 (14)0.00222 (10)0.00672 (11)0.00250 (10)
Na0.0325 (8)0.0282 (7)0.0264 (7)0.0019 (6)0.0084 (6)0.0016 (6)
O10.0175 (10)0.0141 (10)0.0152 (10)0.0003 (8)0.0058 (8)0.0017 (8)
O20.0172 (11)0.0126 (10)0.0154 (10)0.0005 (8)0.0067 (9)0.0005 (8)
O30.0184 (11)0.0142 (10)0.0173 (11)0.0003 (8)0.0070 (9)0.0021 (8)
O40.0217 (11)0.0200 (11)0.0196 (11)0.0070 (9)0.0100 (9)0.0030 (9)
O50.0207 (11)0.0219 (11)0.0133 (10)0.0001 (9)0.0058 (9)0.0012 (9)
O60.0285 (13)0.0205 (12)0.0287 (13)0.0032 (10)0.0124 (11)0.0078 (10)
O70.0236 (12)0.0325 (14)0.0225 (12)0.0035 (10)0.0122 (10)0.0013 (10)
O80.0191 (11)0.0167 (11)0.0213 (11)0.0020 (9)0.0072 (9)0.0015 (9)
O90.0256 (12)0.0277 (13)0.0268 (12)0.0074 (10)0.0102 (10)0.0085 (10)
O100.0217 (13)0.0430 (16)0.0248 (13)0.0074 (11)0.0043 (11)0.0016 (11)
O110.0212 (12)0.0355 (14)0.0287 (13)0.0068 (10)0.0055 (10)0.0018 (11)
O120.0266 (12)0.0309 (13)0.0191 (12)0.0012 (10)0.0118 (10)0.0006 (10)
OW10.0422 (15)0.0270 (13)0.0240 (13)0.0046 (11)0.0126 (12)0.0063 (10)
OW20.072 (2)0.0280 (15)0.0297 (15)0.0036 (14)0.0095 (14)0.0001 (12)
OW30.079 (3)0.0401 (18)0.065 (2)0.0005 (17)0.041 (2)0.0114 (16)
OW40.118 (9)0.025 (4)0.082 (7)0.0000.068 (6)0.000
OW50.066 (5)0.101 (6)0.171 (8)0.0000.038 (5)0.000
OW60.0470 (18)0.056 (2)0.0362 (16)0.0046 (15)0.0169 (14)0.0035 (14)
N10.0254 (16)0.0385 (18)0.0276 (16)0.0082 (13)0.0019 (13)0.0100 (14)
N20.0307 (18)0.062 (2)0.0360 (19)0.0033 (17)0.0055 (15)0.0176 (18)
N30.036 (2)0.052 (2)0.051 (2)0.0205 (17)0.0101 (17)0.0080 (18)
C10.0232 (17)0.040 (2)0.0226 (17)0.0016 (15)0.0110 (14)0.0006 (15)
Geometric parameters (Å, º) top
Ni—O12.021 (2)Na—O92.379 (3)
Ni—O32.045 (2)Na—OW12.380 (3)
Ni—O22.049 (2)Na—O12ii2.468 (3)
Ni—O1i2.021 (2)Na—O62.615 (3)
Ni—O3i2.045 (2)O1—H10.8723
Ni—O2i2.049 (2)O2—H20.8574
Mo1—O101.701 (2)O3—H30.8049
Mo1—O91.723 (2)OW1—H1WA0.8460
Mo1—O41.939 (2)OW1—H1WB0.8295
Mo1—O51.972 (2)OW2—H2WA0.8948
Mo1—O32.217 (2)OW2—H2WB0.8877
Mo1—O12.252 (2)OW3—H3WA0.8583
Mo2—O111.707 (2)OW3—H3WB0.8918
Mo2—O71.723 (2)OW4—H4W0.8542
Mo2—O81.945 (2)OW5—H5W0.9141
Mo2—O4i1.948 (2)OW6—H6WA0.8430
Mo2—O3i2.227 (2)OW6—H6WB0.8211
Mo2—O22.253 (2)N1—C11.306 (5)
Mo3—O61.720 (2)N1—H1A0.8600
Mo3—O121.721 (2)N1—H1B0.8600
Mo3—O81.933 (2)N2—C11.331 (5)
Mo3—O51.946 (2)N2—H2A0.8600
Mo3—O12.207 (2)N2—H2B0.8600
Mo3—O22.254 (2)N3—C11.327 (5)
Na—OW62.321 (3)N3—H3A0.8600
Na—O7ii2.379 (3)N3—H3B0.8600
O1i—Ni—O1180.0OW6—Na—O7ii87.20 (11)
O1i—Ni—O3i82.51 (8)OW6—Na—O9100.76 (11)
O1—Ni—O3i97.49 (8)O7ii—Na—O990.75 (9)
O1i—Ni—O397.49 (8)OW6—Na—OW198.03 (11)
O1—Ni—O382.51 (8)O7ii—Na—OW1166.02 (11)
O3i—Ni—O3180.0O9—Na—OW1100.92 (10)
O1i—Ni—O2i82.31 (8)OW6—Na—O12ii87.87 (11)
O1—Ni—O2i97.69 (8)O7ii—Na—O12ii85.05 (9)
O3i—Ni—O2i97.00 (8)O9—Na—O12ii170.22 (10)
O3—Ni—O2i83.00 (8)OW1—Na—O12ii82.21 (9)
O1i—Ni—O297.69 (8)OW6—Na—O6178.07 (11)
O1—Ni—O282.31 (8)O7ii—Na—O691.35 (9)
O3i—Ni—O283.00 (8)O9—Na—O680.53 (9)
O3—Ni—O297.00 (8)OW1—Na—O683.09 (9)
O2i—Ni—O2180.0O12ii—Na—O690.73 (9)
O10—Mo1—O9104.36 (12)Ni—O1—Mo3103.18 (9)
O10—Mo1—O4102.42 (11)Ni—O1—Mo1101.65 (9)
O9—Mo1—O495.95 (10)Mo3—O1—Mo196.10 (8)
O10—Mo1—O594.94 (11)Ni—O1—H1119.8
O9—Mo1—O5100.56 (10)Mo3—O1—H1112.1
O4—Mo1—O5152.24 (9)Mo1—O1—H1120.3
O10—Mo1—O394.42 (11)Ni—O2—Mo2100.72 (8)
O9—Mo1—O3159.65 (10)Ni—O2—Mo3100.70 (8)
O4—Mo1—O372.00 (8)Mo2—O2—Mo394.95 (8)
O5—Mo1—O385.34 (8)Ni—O2—H2120.7
O10—Mo1—O1162.32 (11)Mo2—O2—H2116.2
O9—Mo1—O189.56 (10)Mo3—O2—H2119.1
O4—Mo1—O186.61 (9)Ni—O3—Mo1102.09 (9)
O5—Mo1—O171.46 (8)Ni—O3—Mo2i101.72 (9)
O3—Mo1—O173.73 (8)Mo1—O3—Mo2i96.26 (8)
O11—Mo2—O7104.01 (12)Ni—O3—H3117.2
O11—Mo2—O897.25 (11)Mo1—O3—H3118.8
O7—Mo2—O8101.53 (10)Mo2i—O3—H3117.4
O11—Mo2—O4i101.26 (11)Mo1—O4—Mo2i116.68 (11)
O7—Mo2—O4i95.29 (10)Mo3—O5—Mo1115.66 (10)
O8—Mo2—O4i151.12 (9)Mo3—O6—Na126.96 (12)
O11—Mo2—O3i93.03 (10)Mo2—O7—Naiii133.87 (13)
O7—Mo2—O3i160.42 (10)Mo3—O8—Mo2117.83 (11)
O8—Mo2—O3i85.52 (9)Mo1—O9—Na133.33 (13)
O4i—Mo2—O3i71.62 (8)Mo3—O12—Naiii132.64 (13)
O11—Mo2—O2163.68 (10)Na—OW1—H1WA103.0
O7—Mo2—O290.21 (10)Na—OW1—H1WB131.7
O8—Mo2—O271.68 (8)H1WA—OW1—H1WB100.6
O4i—Mo2—O285.06 (9)H2WA—OW2—H2WB95.6
O3i—Mo2—O274.53 (8)H3WA—OW3—H3WB101.5
O6—Mo3—O12105.76 (11)Na—OW6—H6WA106.1
O6—Mo3—O897.66 (11)Na—OW6—H6WB127.7
O12—Mo3—O8100.76 (10)H6WA—OW6—H6WB115.3
O6—Mo3—O599.89 (10)C1—N1—H1A120.0
O12—Mo3—O595.93 (10)C1—N1—H1B120.0
O8—Mo3—O5151.44 (9)H1A—N1—H1B120.0
O6—Mo3—O191.96 (10)C1—N2—H2A120.0
O12—Mo3—O1160.64 (10)C1—N2—H2B120.0
O8—Mo3—O184.18 (9)H2A—N2—H2B120.0
O5—Mo3—O172.91 (8)C1—N3—H3A120.0
O6—Mo3—O2162.84 (10)C1—N3—H3B120.0
O12—Mo3—O289.82 (10)H3A—N3—H3B120.0
O8—Mo3—O271.87 (8)N1—C1—N3120.9 (4)
O5—Mo3—O285.27 (8)N1—C1—N2119.0 (4)
O1—Mo3—O273.80 (7)N3—C1—N2120.1 (4)
O3i—Ni—O1—Mo381.79 (9)O10—Mo1—O3—Ni167.57 (11)
O3—Ni—O1—Mo398.21 (9)O9—Mo1—O3—Ni35.0 (3)
O2i—Ni—O1—Mo3179.95 (8)O4—Mo1—O3—Ni90.79 (10)
O2—Ni—O1—Mo30.05 (8)O5—Mo1—O3—Ni72.96 (9)
O3i—Ni—O1—Mo1179.02 (8)O1—Mo1—O3—Ni0.93 (7)
O3—Ni—O1—Mo10.98 (8)O10—Mo1—O3—Mo2i88.99 (10)
O2i—Ni—O1—Mo180.86 (9)O9—Mo1—O3—Mo2i68.4 (3)
O2—Ni—O1—Mo199.14 (9)O4—Mo1—O3—Mo2i12.65 (8)
O6—Mo3—O1—Ni170.23 (11)O5—Mo1—O3—Mo2i176.40 (9)
O12—Mo3—O1—Ni33.3 (3)O1—Mo1—O3—Mo2i104.37 (9)
O8—Mo3—O1—Ni72.73 (10)O10—Mo1—O4—Mo2i74.48 (15)
O5—Mo3—O1—Ni90.02 (10)O9—Mo1—O4—Mo2i179.37 (13)
O2—Mo3—O1—Ni0.05 (8)O5—Mo1—O4—Mo2i52.9 (3)
O6—Mo3—O1—Mo186.26 (10)O3—Mo1—O4—Mo2i16.17 (11)
O12—Mo3—O1—Mo170.2 (3)O1—Mo1—O4—Mo2i90.16 (12)
O8—Mo3—O1—Mo1176.24 (9)O6—Mo3—O5—Mo171.91 (13)
O5—Mo3—O1—Mo113.49 (8)O12—Mo3—O5—Mo1179.09 (12)
O2—Mo3—O1—Mo1103.46 (8)O8—Mo3—O5—Mo155.2 (2)
O10—Mo1—O1—Ni50.3 (4)O1—Mo3—O5—Mo117.09 (10)
O9—Mo1—O1—Ni167.28 (11)O2—Mo3—O5—Mo191.58 (12)
O4—Mo1—O1—Ni71.29 (9)O10—Mo1—O5—Mo3174.68 (13)
O5—Mo1—O1—Ni91.42 (10)O9—Mo1—O5—Mo369.06 (14)
O3—Mo1—O1—Ni0.94 (7)O4—Mo1—O5—Mo356.4 (2)
O10—Mo1—O1—Mo354.6 (3)O3—Mo1—O5—Mo391.28 (12)
O9—Mo1—O1—Mo387.87 (10)O1—Mo1—O5—Mo316.88 (10)
O4—Mo1—O1—Mo3176.14 (9)O12—Mo3—O6—Na163.37 (14)
O5—Mo1—O1—Mo313.42 (8)O8—Mo3—O6—Na93.11 (15)
O3—Mo1—O1—Mo3103.91 (9)O5—Mo3—O6—Na64.26 (16)
O1i—Ni—O2—Mo282.76 (9)O1—Mo3—O6—Na8.73 (15)
O1—Ni—O2—Mo297.24 (9)O2—Mo3—O6—Na42.1 (4)
O3i—Ni—O2—Mo21.34 (8)O7ii—Na—O6—Mo3137.67 (16)
O3—Ni—O2—Mo2178.66 (8)O9—Na—O6—Mo347.14 (16)
O1i—Ni—O2—Mo3179.95 (8)OW1—Na—O6—Mo355.20 (16)
O1—Ni—O2—Mo30.05 (8)O12ii—Na—O6—Mo3137.26 (16)
O3i—Ni—O2—Mo398.53 (9)O11—Mo2—O7—Naiii153.45 (17)
O3—Ni—O2—Mo381.47 (9)O8—Mo2—O7—Naiii52.86 (18)
O11—Mo2—O2—Ni40.2 (4)O4i—Mo2—O7—Naiii103.54 (17)
O7—Mo2—O2—Ni168.83 (10)O3i—Mo2—O7—Naiii56.7 (4)
O8—Mo2—O2—Ni89.09 (10)O2—Mo2—O7—Naiii18.48 (17)
O4i—Mo2—O2—Ni73.54 (9)O6—Mo3—O8—Mo2177.07 (13)
O3i—Mo2—O2—Ni1.26 (8)O12—Mo3—O8—Mo269.34 (14)
O11—Mo2—O2—Mo361.7 (4)O5—Mo3—O8—Mo255.4 (2)
O7—Mo2—O2—Mo389.27 (10)O1—Mo3—O8—Mo291.74 (12)
O8—Mo2—O2—Mo312.81 (8)O2—Mo3—O8—Mo216.90 (10)
O4i—Mo2—O2—Mo3175.44 (9)O11—Mo2—O8—Mo3175.39 (13)
O3i—Mo2—O2—Mo3103.16 (8)O7—Mo2—O8—Mo369.43 (14)
O6—Mo3—O2—Ni34.8 (4)O4i—Mo2—O8—Mo354.9 (2)
O12—Mo3—O2—Ni169.58 (11)O3i—Mo2—O8—Mo392.11 (12)
O8—Mo3—O2—Ni89.03 (10)O2—Mo2—O8—Mo316.93 (10)
O5—Mo3—O2—Ni73.61 (9)O10—Mo1—O9—Na162.78 (17)
O1—Mo3—O2—Ni0.05 (8)O4—Mo1—O9—Na92.75 (18)
O6—Mo3—O2—Mo267.1 (3)O5—Mo1—O9—Na64.84 (18)
O12—Mo3—O2—Mo288.52 (10)O3—Mo1—O9—Na40.5 (4)
O8—Mo3—O2—Mo212.88 (8)O1—Mo1—O9—Na6.20 (17)
O5—Mo3—O2—Mo2175.52 (9)OW6—Na—O9—Mo1132.98 (18)
O1—Mo3—O2—Mo2101.96 (8)O7ii—Na—O9—Mo1139.73 (18)
O1i—Ni—O3—Mo1179.00 (8)OW1—Na—O9—Mo132.5 (2)
O1—Ni—O3—Mo11.00 (8)O6—Na—O9—Mo148.48 (18)
O2i—Ni—O3—Mo197.75 (9)O6—Mo3—O12—Naiii153.45 (16)
O2—Ni—O3—Mo182.25 (9)O8—Mo3—O12—Naiii52.23 (18)
O1i—Ni—O3—Mo2i79.89 (9)O5—Mo3—O12—Naiii104.50 (17)
O1—Ni—O3—Mo2i100.11 (9)O1—Mo3—O12—Naiii51.0 (4)
O2i—Ni—O3—Mo2i1.36 (8)O2—Mo3—O12—Naiii19.27 (17)
O2—Ni—O3—Mo2i178.64 (8)
Symmetry codes: (i) x+3/2, y+3/2, z; (ii) x+3/2, y1/2, z+1/2; (iii) x+3/2, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···OW10.871.852.703 (3)167
O2—H2···O6iii0.862.062.896 (3)165
O3—H3···OW3iii0.801.942.722 (4)164
OW1—H1WB···O12iv0.832.002.822 (3)173
OW1—H1WA···OW20.852.072.892 (4)165
OW2—H2WA···O80.891.922.786 (4)164
OW2—H2WB···O5ii0.892.002.818 (3)152
OW3—H3WA···OW6iii0.862.122.932 (4)158
OW5—H5W···OW40.912.242.630 (11)105
OW6—H6WA···OW5ii0.841.952.736 (4)155
OW6—H6WB···OW2v0.821.952.754 (4)165
OW6—H6WA···OW5vi0.841.952.736 (4)155
N1—H1A···O50.862.173.017 (4)168
N1—H1B···O4vii0.862.012.832 (4)159
N2—H2B···O9viii0.862.222.966 (4)145
N3—H3B···O7ix0.862.203.029 (4)161
N3—H3B···O11ix0.862.813.243 (4)113
Symmetry codes: (ii) x+3/2, y1/2, z+1/2; (iii) x+3/2, y+1/2, z+1/2; (iv) x, y+1, z1/2; (v) x+3/2, y+1/2, z; (vi) x+1/2, y1/2, z; (vii) x, y+1, z+1/2; (viii) x+2, y+1, z+1; (ix) x+1/2, y+3/2, z+1/2.
 

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