In the title polymer chain, catena-poly[[[hexa-μ2-hydroxido-hexa-μ3-oxido-decaoxido-chromium(III)hexamolybdenum(IV)]-μ2-oxido-[heptaaquaneodymium(III)]- μ2-oxido] tetrahydrate], [NdCrMo6O18(OH)6(H2O)7]·4H2O, the Nd atom has a tricapped trigonal-prismatic environment, being coordinated by two terminal O atoms from different [Cr(OH)6Mo6O18]3− units, and by seven water molecules. In the crystal structure, hydrogen bonds result in the formation of a three-dimensional network and may be effective in the stabilization of the structure.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (r-O) = 0.004 Å
- R factor = 0.022
- wR factor = 0.059
- Data-to-parameter ratio = 13.2
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.95 Ratio
PLAT416_ALERT_2_B Short Intra D-H..H-D H12 .. H13 .. 1.84 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H8 .. H21 .. 1.68 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H8 .. H22 .. 1.52 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor O2W - H3 ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O3W - H5 ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O4W - H7 ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O5W - H10 ... ?
Alert level C
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.531
From the CIF: _refine_ls_abs_structure_Flack_su 0.012
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.53
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.94
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Nd1
Alert level G
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.936
Tmax scaled 0.544 Tmin scaled 0.488
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 25.00
From the CIF: _reflns_number_total 5150
Count of symmetry unique reflns 2655
Completeness (_total/calc) 193.97%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 2495
Fraction of Friedel pairs measured 0.940
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
8 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
10 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
3 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: PROCESS (Higashi, 1996); cell refinement: PROCESS; data reduction: PROCESS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: TEXSAN (Molecular Structure Corporation, 1989); software used to prepare material for publication: TEXSAN.
catena-poly[[[hexa-µ
2-hydroxido-hexa-µ
3-oxido-decaoxido-
chromium(III)hexamolybdenum(IV)]-µ
2-oxido-[heptaaquaneodymium(III)]-
µ
2-oxido] tetrahydrate]
top
Crystal data top
[NdCrMo6O18(OH)6(H2O)7]·4H2O | F(000) = 2552 |
Mr = 1354.06 | Dx = 3.058 Mg m−3 |
Orthorhombic, Pca21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2ac | Cell parameters from 250 reflections |
a = 11.8655 (10) Å | θ = 2.5–25° |
b = 10.9961 (9) Å | µ = 4.68 mm−1 |
c = 22.5449 (18) Å | T = 294 K |
V = 2941.5 (4) Å3 | Block, pink |
Z = 4 | 0.16 × 0.14 × 0.13 mm |
Data collection top
Rigaku R-AXIS IV diffractometer | 5150 independent reflections |
Radiation source: fine-focus sealed tube | 5000 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
Osillation frames scans | θmax = 25.0°, θmin = 2.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −14→14 |
Tmin = 0.521, Tmax = 0.581 | k = −13→12 |
20142 measured reflections | l = −26→26 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.022 | H-atom parameters constrained |
wR(F2) = 0.059 | w = 1/[σ2(Fo2) + (0.0295P)2 + 11.7153P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.019 |
5150 reflections | Δρmax = 1.28 e Å−3 |
389 parameters | Δρmin = −0.85 e Å−3 |
1 restraint | Absolute structure: Flack (1983) |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.531 (12) |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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 > 2sigma(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 | x | y | z | Uiso*/Ueq | |
Nd1 | 0.67039 (2) | 0.25088 (3) | 0.12555 (2) | 0.01553 (8) | |
Cr1 | 0.69954 (7) | 0.75609 (7) | 0.32689 (5) | 0.01080 (17) | |
Mo1 | 0.69792 (5) | 0.76522 (5) | 0.47468 (2) | 0.01571 (12) | |
Mo2 | 0.80181 (4) | 0.99855 (5) | 0.39732 (2) | 0.01445 (12) | |
Mo3 | 0.79644 (4) | 0.99607 (4) | 0.24906 (2) | 0.01348 (12) | |
Mo4 | 0.69542 (4) | 0.74902 (4) | 0.17966 (2) | 0.01422 (12) | |
Mo5 | 0.59885 (4) | 0.51226 (4) | 0.25644 (2) | 0.01391 (12) | |
Mo6 | 0.59689 (4) | 0.52215 (5) | 0.40462 (2) | 0.01521 (12) | |
O1 | 0.7740 (5) | 0.6701 (5) | 0.5176 (2) | 0.0283 (11) | |
O2 | 0.6304 (5) | 0.8640 (5) | 0.5215 (2) | 0.0288 (11) | |
O3 | 0.7316 (4) | 1.1017 (4) | 0.4400 (2) | 0.0267 (11) | |
O4 | 0.9370 (4) | 1.0518 (4) | 0.3921 (2) | 0.0265 (11) | |
O5 | 0.9326 (4) | 1.0474 (4) | 0.2511 (2) | 0.0225 (10) | |
O6 | 0.7254 (4) | 1.0898 (4) | 0.2008 (2) | 0.0236 (11) | |
O7 | 0.6245 (4) | 0.8378 (4) | 0.1305 (2) | 0.0265 (10) | |
O8 | 0.7742 (4) | 0.6491 (4) | 0.1392 (2) | 0.0241 (11) | |
O9 | 0.6686 (4) | 0.4166 (4) | 0.2086 (2) | 0.0199 (10) | |
O10 | 0.4636 (4) | 0.4588 (4) | 0.2593 (2) | 0.0217 (10) | |
O11 | 0.4645 (4) | 0.4630 (5) | 0.4019 (2) | 0.0313 (11) | |
O12 | 0.6707 (5) | 0.4325 (4) | 0.4522 (2) | 0.0297 (12) | |
O13 | 0.8259 (4) | 0.8675 (4) | 0.4502 (2) | 0.0188 (10) | |
O14 | 0.7397 (3) | 1.0616 (3) | 0.3224 (2) | 0.0172 (8) | |
O15 | 0.8200 (4) | 0.8577 (4) | 0.2001 (2) | 0.0182 (10) | |
O16 | 0.5727 (4) | 0.6484 (4) | 0.2050 (2) | 0.0177 (9) | |
O17 | 0.6560 (3) | 0.4496 (3) | 0.3310 (2) | 0.0176 (8) | |
O18 | 0.5710 (4) | 0.6642 (4) | 0.4531 (2) | 0.0189 (10) | |
O19 | 0.7498 (3) | 0.6515 (4) | 0.39256 (18) | 0.0145 (9) | |
O20 | 0.6498 (3) | 0.8691 (4) | 0.39014 (19) | 0.0135 (9) | |
O21 | 0.8351 (3) | 0.8602 (3) | 0.3249 (2) | 0.0137 (8) | |
O22 | 0.6483 (3) | 0.8616 (4) | 0.2607 (2) | 0.0140 (9) | |
O23 | 0.7492 (4) | 0.6448 (4) | 0.26395 (19) | 0.0135 (9) | |
O24 | 0.5640 (3) | 0.6533 (3) | 0.3285 (2) | 0.0134 (7) | |
O1W | 0.5291 (4) | 0.2177 (5) | 0.2009 (2) | 0.0313 (12) | |
H1 | 0.4923 | 0.1533 | 0.1929 | 0.038* | |
H2 | 0.4843 | 0.2780 | 0.2017 | 0.038* | |
O2W | 0.5549 (5) | 0.0713 (5) | 0.0962 (3) | 0.0454 (15) | |
H3 | 0.5835 | 0.0386 | 0.0656 | 0.055* | |
H4 | 0.4880 | 0.0942 | 0.0886 | 0.055* | |
O3W | 0.8615 (5) | 0.2932 (6) | 0.1621 (3) | 0.0529 (18) | |
H5 | 0.9086 | 0.2486 | 0.1438 | 0.063* | |
H6 | 0.8643 | 0.2779 | 0.1990 | 0.063* | |
O4W | 0.5015 (4) | 0.3707 (5) | 0.1021 (2) | 0.0317 (12) | |
H7 | 0.4700 | 0.3411 | 0.0715 | 0.038* | |
H8 | 0.5204 | 0.4440 | 0.0954 | 0.038* | |
O5W | 0.8041 (5) | 0.1072 (6) | 0.0752 (2) | 0.0466 (16) | |
H9 | 0.7688 | 0.0667 | 0.0490 | 0.056* | |
H10 | 0.8317 | 0.0589 | 0.1008 | 0.056* | |
O6W | 0.6311 (4) | 0.2577 (4) | 0.0133 (2) | 0.0291 (11) | |
H11 | 0.6389 | 0.1866 | −0.0010 | 0.035* | |
H12 | 0.6775 | 0.3057 | −0.0033 | 0.035* | |
O7W | 0.7442 (6) | 0.4341 (4) | 0.0758 (2) | 0.0313 (10) | |
H13 | 0.7592 | 0.4177 | 0.0398 | 0.038* | |
H14 | 0.8038 | 0.4577 | 0.0933 | 0.038* | |
O8W | 0.5514 (3) | 0.2104 (4) | 0.3266 (3) | 0.0356 (11) | |
H15 | 0.5763 | 0.1413 | 0.3372 | 0.043* | |
H16 | 0.5718 | 0.2249 | 0.2911 | 0.043* | |
O9W | 0.8478 (4) | 0.2990 (4) | 0.3118 (3) | 0.052 (2) | |
H17 | 0.8010 | 0.2407 | 0.3139 | 0.062* | |
H18 | 0.9120 | 0.2750 | 0.3237 | 0.062* | |
O10W | 0.0345 (5) | 0.8147 (8) | 0.4967 (3) | 0.072 (2) | |
H20 | −0.0008 | 0.8616 | 0.5203 | 0.087* | |
H19 | 0.0975 | 0.7952 | 0.5120 | 0.087* | |
O11W | 0.5053 (6) | 0.6009 (6) | 0.0606 (3) | 0.0537 (17) | |
H21 | 0.5579 | 0.5896 | 0.0856 | 0.064* | |
H22 | 0.4823 | 0.5326 | 0.0478 | 0.064* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nd1 | 0.01420 (13) | 0.01403 (14) | 0.01835 (15) | 0.00006 (12) | −0.00075 (14) | 0.00086 (12) |
Cr1 | 0.0080 (4) | 0.0107 (4) | 0.0137 (4) | −0.0003 (3) | 0.0005 (4) | 0.0001 (4) |
Mo1 | 0.0152 (3) | 0.0182 (3) | 0.0138 (3) | −0.0020 (2) | 0.0011 (2) | −0.0003 (2) |
Mo2 | 0.0108 (3) | 0.0152 (3) | 0.0174 (3) | −0.0041 (2) | 0.0002 (2) | −0.0025 (2) |
Mo3 | 0.0116 (3) | 0.0117 (2) | 0.0172 (3) | −0.00075 (19) | 0.0007 (2) | 0.0022 (2) |
Mo4 | 0.0141 (3) | 0.0148 (3) | 0.0137 (3) | −0.0007 (2) | −0.00089 (19) | 0.00007 (19) |
Mo5 | 0.0120 (3) | 0.0119 (2) | 0.0179 (3) | −0.00179 (19) | −0.0006 (2) | −0.0020 (2) |
Mo6 | 0.0149 (3) | 0.0136 (2) | 0.0171 (3) | −0.0032 (2) | 0.0016 (2) | 0.0014 (2) |
O1 | 0.031 (3) | 0.032 (3) | 0.021 (3) | −0.002 (2) | −0.003 (2) | 0.003 (2) |
O2 | 0.028 (3) | 0.030 (3) | 0.028 (3) | −0.004 (2) | 0.010 (2) | −0.006 (2) |
O3 | 0.031 (3) | 0.024 (3) | 0.025 (3) | −0.003 (2) | 0.001 (2) | −0.010 (2) |
O4 | 0.019 (2) | 0.028 (3) | 0.032 (3) | −0.014 (2) | −0.004 (2) | 0.005 (2) |
O5 | 0.014 (2) | 0.024 (2) | 0.030 (3) | −0.0101 (18) | 0.003 (2) | −0.001 (2) |
O6 | 0.021 (3) | 0.021 (2) | 0.029 (3) | 0.008 (2) | 0.001 (2) | 0.005 (2) |
O7 | 0.027 (2) | 0.025 (2) | 0.027 (3) | 0.001 (2) | −0.003 (2) | 0.005 (2) |
O8 | 0.024 (3) | 0.025 (2) | 0.023 (3) | −0.002 (2) | 0.0044 (19) | −0.0073 (19) |
O9 | 0.021 (2) | 0.017 (2) | 0.022 (2) | 0.0005 (19) | −0.0013 (19) | −0.0033 (18) |
O10 | 0.011 (2) | 0.019 (2) | 0.035 (3) | −0.0081 (18) | 0.002 (2) | −0.003 (2) |
O11 | 0.024 (3) | 0.034 (3) | 0.036 (3) | −0.009 (2) | 0.008 (3) | −0.001 (2) |
O12 | 0.034 (3) | 0.024 (3) | 0.030 (3) | −0.001 (2) | −0.005 (2) | 0.009 (2) |
O13 | 0.012 (2) | 0.025 (2) | 0.019 (2) | −0.0033 (19) | −0.0059 (18) | 0.0030 (19) |
O14 | 0.0146 (18) | 0.0128 (18) | 0.024 (2) | 0.0027 (15) | −0.001 (2) | −0.0007 (19) |
O15 | 0.012 (2) | 0.023 (2) | 0.019 (2) | −0.0051 (19) | 0.0002 (18) | 0.0008 (18) |
O16 | 0.012 (2) | 0.023 (2) | 0.019 (2) | −0.0032 (19) | 0.0004 (19) | −0.0002 (18) |
O17 | 0.018 (2) | 0.0118 (18) | 0.023 (2) | −0.0005 (15) | −0.002 (2) | 0.0002 (19) |
O18 | 0.018 (2) | 0.019 (2) | 0.020 (2) | −0.0003 (19) | 0.0082 (19) | −0.0030 (18) |
O19 | 0.012 (2) | 0.016 (2) | 0.015 (2) | −0.0018 (17) | 0.0005 (19) | −0.0004 (17) |
O20 | 0.011 (2) | 0.013 (2) | 0.017 (2) | −0.0005 (16) | −0.0001 (17) | −0.0037 (17) |
O21 | 0.0105 (17) | 0.0126 (19) | 0.018 (2) | −0.0011 (14) | −0.003 (2) | 0.0005 (19) |
O22 | 0.011 (2) | 0.0122 (19) | 0.019 (2) | 0.0007 (16) | −0.0017 (18) | −0.0009 (17) |
O23 | 0.012 (2) | 0.0115 (19) | 0.017 (2) | 0.0007 (16) | 0.0001 (17) | −0.0010 (16) |
O24 | 0.0100 (17) | 0.0132 (18) | 0.0171 (19) | −0.0027 (14) | 0.001 (2) | −0.002 (2) |
O1W | 0.025 (3) | 0.028 (3) | 0.041 (3) | −0.007 (2) | 0.006 (2) | 0.001 (2) |
O2W | 0.048 (4) | 0.029 (3) | 0.059 (4) | −0.014 (3) | −0.031 (3) | 0.000 (3) |
O3W | 0.028 (3) | 0.045 (4) | 0.086 (5) | 0.001 (3) | −0.021 (3) | −0.002 (3) |
O4W | 0.024 (3) | 0.032 (3) | 0.040 (3) | 0.007 (2) | 0.002 (2) | 0.008 (2) |
O5W | 0.049 (4) | 0.059 (4) | 0.032 (3) | 0.026 (3) | 0.000 (3) | −0.013 (3) |
O6W | 0.029 (3) | 0.034 (3) | 0.024 (3) | −0.002 (2) | −0.001 (2) | −0.008 (2) |
O7W | 0.045 (3) | 0.023 (2) | 0.026 (2) | −0.012 (3) | 0.002 (2) | −0.004 (2) |
O8W | 0.019 (2) | 0.021 (2) | 0.067 (3) | 0.0036 (18) | 0.001 (3) | 0.005 (3) |
O9W | 0.011 (2) | 0.020 (3) | 0.124 (7) | 0.003 (2) | 0.002 (3) | 0.002 (3) |
O10W | 0.029 (3) | 0.122 (7) | 0.066 (5) | 0.004 (4) | −0.005 (3) | 0.037 (5) |
O11W | 0.051 (4) | 0.046 (4) | 0.064 (4) | −0.010 (3) | −0.006 (3) | 0.012 (3) |
Geometric parameters (Å, º) top
Nd1—O1W | 2.415 (5) | Mo4—O22 | 2.277 (4) |
Nd1—O3W | 2.457 (5) | Mo4—O23 | 2.309 (4) |
Nd1—O4W | 2.456 (5) | Mo5—O10 | 1.711 (4) |
Nd1—O7W | 2.466 (5) | Mo5—O9 | 1.719 (5) |
Nd1—O2W | 2.494 (5) | Mo5—O16 | 1.919 (5) |
Nd1—O5W | 2.510 (5) | Mo5—O17 | 1.939 (5) |
Nd1—O6i | 2.537 (5) | Mo5—O24 | 2.285 (4) |
Nd1—O6W | 2.574 (5) | Mo5—O23 | 2.310 (4) |
Nd1—O9 | 2.613 (5) | Mo6—O12 | 1.700 (5) |
Cr1—O23 | 1.964 (4) | Mo6—O11 | 1.702 (5) |
Cr1—O24 | 1.966 (3) | Mo6—O18 | 1.932 (4) |
Cr1—O19 | 1.967 (4) | Mo6—O17 | 1.971 (5) |
Cr1—O21 | 1.975 (3) | Mo6—O24 | 2.275 (4) |
Cr1—O20 | 1.981 (4) | Mo6—O19 | 2.321 (4) |
Cr1—O22 | 1.985 (4) | O6—Nd1ii | 2.537 (5) |
Mo1—O1 | 1.687 (5) | O1W—H1 | 0.8513 |
Mo1—O2 | 1.714 (5) | O1W—H2 | 0.8501 |
Mo1—O18 | 1.933 (5) | O2W—H3 | 0.8488 |
Mo1—O13 | 1.969 (5) | O2W—H4 | 0.8502 |
Mo1—O20 | 2.294 (4) | O3W—H5 | 0.8503 |
Mo1—O19 | 2.317 (4) | O3W—H6 | 0.8494 |
Mo2—O3 | 1.704 (5) | O4W—H7 | 0.8495 |
Mo2—O4 | 1.712 (5) | O4W—H8 | 0.8501 |
Mo2—O13 | 1.892 (5) | O5W—H9 | 0.8501 |
Mo2—O14 | 1.969 (5) | O5W—H10 | 0.8500 |
Mo2—O21 | 2.267 (4) | O6W—H11 | 0.8507 |
Mo2—O20 | 2.304 (4) | O6W—H12 | 0.8496 |
Mo3—O5 | 1.712 (4) | O7W—H13 | 0.8502 |
Mo3—O6 | 1.720 (5) | O7W—H14 | 0.8504 |
Mo3—O15 | 1.901 (5) | O8W—H15 | 0.8496 |
Mo3—O14 | 1.925 (5) | O8W—H16 | 0.8512 |
Mo3—O22 | 2.311 (4) | O9W—H17 | 0.8495 |
Mo3—O21 | 2.316 (4) | O9W—H18 | 0.8497 |
Mo4—O7 | 1.700 (5) | O10W—H20 | 0.8511 |
Mo4—O8 | 1.707 (5) | O10W—H19 | 0.8508 |
Mo4—O16 | 1.915 (5) | O11W—H21 | 0.8501 |
Mo4—O15 | 1.956 (5) | O11W—H22 | 0.8496 |
| | | |
O1W—Nd1—O3W | 115.7 (2) | O7—Mo4—O8 | 107.0 (3) |
O1W—Nd1—O4W | 70.51 (18) | O7—Mo4—O16 | 98.6 (2) |
O3W—Nd1—O4W | 136.36 (19) | O8—Mo4—O16 | 101.8 (2) |
O1W—Nd1—O7W | 133.62 (18) | O7—Mo4—O15 | 100.2 (2) |
O3W—Nd1—O7W | 70.8 (2) | O8—Mo4—O15 | 96.0 (2) |
O4W—Nd1—O7W | 75.72 (19) | O16—Mo4—O15 | 149.0 (2) |
O1W—Nd1—O2W | 71.7 (2) | O7—Mo4—O22 | 95.1 (2) |
O3W—Nd1—O2W | 138.3 (2) | O8—Mo4—O22 | 155.97 (19) |
O4W—Nd1—O2W | 85.37 (18) | O16—Mo4—O22 | 83.59 (17) |
O7W—Nd1—O2W | 136.2 (2) | O15—Mo4—O22 | 70.38 (17) |
O1W—Nd1—O5W | 131.4 (2) | O7—Mo4—O23 | 163.4 (2) |
O3W—Nd1—O5W | 71.8 (2) | O8—Mo4—O23 | 88.23 (19) |
O4W—Nd1—O5W | 139.12 (18) | O16—Mo4—O23 | 71.22 (18) |
O7W—Nd1—O5W | 94.8 (2) | O15—Mo4—O23 | 84.29 (17) |
O2W—Nd1—O5W | 74.3 (2) | O22—Mo4—O23 | 71.16 (15) |
O1W—Nd1—O6i | 66.6 (2) | O10—Mo5—O9 | 105.4 (2) |
O3W—Nd1—O6i | 70.8 (3) | O10—Mo5—O16 | 98.0 (2) |
O4W—Nd1—O6i | 136.7 (2) | O9—Mo5—O16 | 100.1 (2) |
O7W—Nd1—O6i | 141.5 (3) | O10—Mo5—O17 | 100.0 (2) |
O2W—Nd1—O6i | 76.5 (2) | O9—Mo5—O17 | 99.1 (2) |
O5W—Nd1—O6i | 72.5 (2) | O16—Mo5—O17 | 149.04 (18) |
O1W—Nd1—O6W | 124.79 (17) | O10—Mo5—O24 | 92.11 (18) |
O3W—Nd1—O6W | 119.4 (2) | O9—Mo5—O24 | 161.62 (18) |
O4W—Nd1—O6W | 67.96 (17) | O16—Mo5—O24 | 82.60 (18) |
O7W—Nd1—O6W | 66.02 (17) | O17—Mo5—O24 | 71.79 (16) |
O2W—Nd1—O6W | 70.28 (18) | O10—Mo5—O23 | 159.84 (18) |
O5W—Nd1—O6W | 71.85 (17) | O9—Mo5—O23 | 93.44 (19) |
O6i—Nd1—O6W | 136.38 (15) | O16—Mo5—O23 | 71.13 (18) |
O1W—Nd1—O9 | 66.15 (16) | O17—Mo5—O23 | 83.71 (15) |
O3W—Nd1—O9 | 68.59 (19) | O24—Mo5—O23 | 70.07 (13) |
O4W—Nd1—O9 | 76.92 (17) | O12—Mo6—O11 | 106.1 (3) |
O7W—Nd1—O9 | 76.04 (16) | O12—Mo6—O18 | 101.2 (2) |
O2W—Nd1—O9 | 137.58 (19) | O11—Mo6—O18 | 100.5 (2) |
O5W—Nd1—O9 | 140.17 (18) | O12—Mo6—O17 | 96.5 (2) |
O6i—Nd1—O9 | 90.58 (16) | O11—Mo6—O17 | 98.3 (2) |
O6W—Nd1—O9 | 133.05 (15) | O18—Mo6—O17 | 149.40 (18) |
O23—Cr1—O24 | 84.32 (18) | O12—Mo6—O24 | 158.8 (2) |
O23—Cr1—O19 | 95.09 (15) | O11—Mo6—O24 | 93.3 (2) |
O24—Cr1—O19 | 84.12 (18) | O18—Mo6—O24 | 83.50 (18) |
O23—Cr1—O21 | 95.75 (18) | O17—Mo6—O24 | 71.48 (16) |
O24—Cr1—O21 | 179.6 (2) | O12—Mo6—O19 | 91.5 (2) |
O19—Cr1—O21 | 96.28 (18) | O11—Mo6—O19 | 162.1 (2) |
O23—Cr1—O20 | 179.7 (2) | O18—Mo6—O19 | 72.24 (17) |
O24—Cr1—O20 | 95.91 (18) | O17—Mo6—O19 | 82.59 (15) |
O19—Cr1—O20 | 85.14 (19) | O24—Mo6—O19 | 69.95 (13) |
O21—Cr1—O20 | 84.02 (17) | Mo3—O6—Nd1ii | 165.4 (3) |
O23—Cr1—O22 | 85.01 (19) | Mo5—O9—Nd1 | 151.7 (3) |
O24—Cr1—O22 | 95.74 (18) | Mo2—O13—Mo1 | 119.7 (2) |
O19—Cr1—O22 | 179.8 (2) | Mo3—O14—Mo2 | 118.28 (18) |
O21—Cr1—O22 | 83.86 (17) | Mo3—O15—Mo4 | 121.0 (3) |
O20—Cr1—O22 | 94.77 (15) | Mo4—O16—Mo5 | 120.5 (3) |
O1—Mo1—O2 | 106.8 (3) | Mo5—O17—Mo6 | 117.53 (19) |
O1—Mo1—O18 | 101.8 (2) | Mo1—O18—Mo6 | 118.9 (2) |
O2—Mo1—O18 | 98.9 (2) | Cr1—O19—Mo1 | 101.85 (17) |
O1—Mo1—O13 | 95.9 (2) | Cr1—O19—Mo6 | 102.10 (17) |
O2—Mo1—O13 | 99.8 (2) | Mo1—O19—Mo6 | 91.69 (14) |
O18—Mo1—O13 | 149.2 (2) | Cr1—O20—Mo1 | 102.21 (17) |
O1—Mo1—O20 | 156.7 (2) | Cr1—O20—Mo2 | 101.81 (17) |
O2—Mo1—O20 | 94.6 (2) | Mo1—O20—Mo2 | 93.11 (15) |
O18—Mo1—O20 | 83.29 (17) | Cr1—O21—Mo2 | 103.34 (18) |
O13—Mo1—O20 | 71.02 (17) | Cr1—O21—Mo3 | 103.28 (16) |
O1—Mo1—O19 | 88.9 (2) | Mo2—O21—Mo3 | 93.69 (13) |
O2—Mo1—O19 | 163.4 (2) | Cr1—O22—Mo4 | 102.14 (17) |
O18—Mo1—O19 | 72.31 (16) | Cr1—O22—Mo3 | 103.11 (18) |
O13—Mo1—O19 | 83.08 (17) | Mo4—O22—Mo3 | 94.02 (16) |
O20—Mo1—O19 | 70.79 (15) | Cr1—O23—Mo4 | 101.69 (17) |
O3—Mo2—O4 | 105.6 (2) | Cr1—O23—Mo5 | 102.37 (18) |
O3—Mo2—O13 | 103.0 (2) | Mo4—O23—Mo5 | 92.25 (15) |
O4—Mo2—O13 | 99.4 (2) | Cr1—O24—Mo6 | 103.80 (17) |
O3—Mo2—O14 | 93.8 (2) | Cr1—O24—Mo5 | 103.23 (18) |
O4—Mo2—O14 | 99.8 (2) | Mo6—O24—Mo5 | 94.30 (13) |
O13—Mo2—O14 | 149.93 (18) | Nd1—O1W—H1 | 109.4 |
O3—Mo2—O21 | 159.8 (2) | Nd1—O1W—H2 | 109.3 |
O4—Mo2—O21 | 90.96 (19) | H1—O1W—H2 | 109.4 |
O13—Mo2—O21 | 85.22 (18) | Nd1—O2W—H3 | 109.4 |
O14—Mo2—O21 | 71.55 (15) | Nd1—O2W—H4 | 109.4 |
O3—Mo2—O20 | 93.9 (2) | H3—O2W—H4 | 109.6 |
O4—Mo2—O20 | 160.1 (2) | Nd1—O3W—H5 | 109.5 |
O13—Mo2—O20 | 72.06 (17) | Nd1—O3W—H6 | 109.1 |
O14—Mo2—O20 | 82.20 (15) | H5—O3W—H6 | 109.6 |
O21—Mo2—O20 | 70.79 (13) | Nd1—O4W—H7 | 109.2 |
O5—Mo3—O6 | 106.3 (2) | Nd1—O4W—H8 | 109.4 |
O5—Mo3—O15 | 98.1 (2) | H7—O4W—H8 | 109.6 |
O6—Mo3—O15 | 100.6 (2) | Nd1—O5W—H9 | 109.4 |
O5—Mo3—O14 | 100.60 (19) | Nd1—O5W—H10 | 109.3 |
O6—Mo3—O14 | 98.5 (2) | H9—O5W—H10 | 109.5 |
O15—Mo3—O14 | 148.22 (18) | Nd1—O6W—H11 | 109.0 |
O5—Mo3—O22 | 157.70 (19) | Nd1—O6W—H12 | 109.5 |
O6—Mo3—O22 | 94.8 (2) | H11—O6W—H12 | 109.5 |
O15—Mo3—O22 | 70.47 (18) | Nd1—O7W—H13 | 109.6 |
O14—Mo3—O22 | 82.87 (16) | Nd1—O7W—H14 | 109.5 |
O5—Mo3—O21 | 90.35 (18) | H13—O7W—H14 | 109.5 |
O6—Mo3—O21 | 161.97 (19) | H15—O8W—H16 | 109.5 |
O15—Mo3—O21 | 83.30 (17) | H17—O9W—H18 | 109.5 |
O14—Mo3—O21 | 71.16 (16) | H19—O10W—H20 | 109.4 |
O22—Mo3—O21 | 69.75 (13) | H21—O11W—H22 | 109.4 |
Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H2···O10 | 0.85 | 2.39 | 3.060 (7) | 137 |
O8W—H16···O1W | 0.85 | 2.09 | 2.843 (4) | 147 |
O1W—H1···O15iii | 0.85 | 2.05 | 2.617 (7) | 123 |
O8W—H15···O14i | 0.85 | 2.15 | 2.771 (3) | 129 |
O9W—H17···O14i | 0.85 | 2.11 | 2.917 (4) | 159 |
O2W—H4···O2iv | 0.85 | 2.11 | 2.855 (8) | 146 |
O9W—H18···O24v | 0.85 | 1.97 | 2.647 (3) | 136 |
O4W—H8···O11W | 0.85 | 1.90 | 2.697 (7) | 155 |
O6W—H11···O3vi | 0.85 | 2.23 | 2.883 (3) | 133 |
O7W—H13···O12vii | 0.85 | 2.15 | 2.963 (9) | 160 |
O11W—H22···O4W | 0.85 | 2.17 | 2.697 (9) | 120 |
O10W—H19···O5Wviii | 0.85 | 2.14 | 2.751 (9) | 129 |
Symmetry codes: (i) x, y−1, z; (iii) x−1/2, −y+1, z; (iv) −x+1, −y+1, z−1/2; (v) x+1/2, −y+1, z; (vi) −x+3/2, y−1, z−1/2; (vii) −x+3/2, y, z−1/2; (viii) −x+1, −y+1, z+1/2. |