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An organic–inorganic hybrid compound constructed from a Keggin-type molybdophosphate polyoxoanion, a CuI coordination cation and a protonated 1,10-phenanthroline subunit, namely 1,10-phenanthrolinium bis­(1,10-phenanthroline)­copper(I) dodeca­molybdophosphate, (C12H10N2)[Cu(C12H8N2)2][PMo12O40] or (H2phen)[Cu(phen)2][PMo12O40], has been prepared under hydro­thermal conditions and structurally characterized by single-crystal X-ray diffraction. The polyoxoanion is constructed from a central PO4 tetra­hedron which shares its O atoms with four {Mo3O16} trinuclear groups, each of which is made up of three edge-sharing {MoO6} octa­hedra. In the [Cu(phen)2]+ counter-cation, the Cu atom is coordinated by four N atoms from two 1,10-phenanthroline ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806036506/bc3014sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806036506/bc3014Isup2.hkl
Contains datablock I

CCDC reference: 623983

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • H-atom completeness 93%
  • R factor = 0.026
  • wR factor = 0.047
  • Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O6 .. N5 .. 2.85 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C14 - C15 .. 5.18 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 - O21 .. 5.72 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo9 - O22 .. 5.05 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo10 - O16 .. 7.63 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo10 - O23 .. 8.13 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo11 - O22 .. 6.43 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo12 - O16 .. 5.22 su PLAT432_ALERT_2_C Short Inter X...Y Contact O9 .. C24 .. 2.99 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O11 .. C24 .. 3.00 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Mo12 O40 P PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C24 H16 Cu N4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C12 H8 N2
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C36 H26 Cu1 Mo12 N6 O40 P1 Atom count from the _atom_site data: C36 H24 Cu1 Mo12 N6 O40 P1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C36 H26 Cu Mo12 N6 O40 P TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 144.00 144.00 0.00 H 104.00 96.00 8.00 Cu 4.00 4.00 0.00 Mo 48.00 48.00 0.00 N 24.00 24.00 0.00 O 160.00 160.00 0.00 P 4.00 4.00 0.00 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 10001 Count of symmetry unique reflns 5555 Completeness (_total/calc) 180.04% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4446 Fraction of Friedel pairs measured 0.800 Are heavy atom types Z>Si present yes 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 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: R-AXIS [reference?]; cell refinement: R-AXIS; data reduction: R-AXIS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: TEXSAN (Molecular Structure Corporation, 1999); software used to prepare material for publication: TEXSAN.

1,10-phenanthrolinium bis(1,10-phenanthroline)copper(I) dodecamolybdophosphate, (C12H10N2)[Cu(C12H8N2)2][PMo12O40] top
Crystal data top
(C12H10N2)[Cu(C12H8N2)2][PMo12O40]F(000) = 4608
Mr = 2428.42Dx = 2.831 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 250 reflections
a = 12.2382 (15) Åθ = 2.5–25°
b = 21.031 (3) ŵ = 3.05 mm1
c = 22.140 (3) ÅT = 293 K
V = 5698.4 (12) Å3Block, blue
Z = 40.26 × 0.18 × 0.17 mm
Data collection top
Rigaku R-AXIS RAPID image plate
diffractometer
10001 independent reflections
Radiation source: fine-focus sealed tube9169 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
oscillation frames scansθmax = 25.0°, θmin = 2.1°
Absorption correction: empirical (using intensity measurements)
[reference?]
h = 1414
Tmin = 0.505, Tmax = 0.625k = 2524
29691 measured reflectionsl = 1926
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.026H-atom parameters constrained
wR(F2) = 0.047 w = 1/[σ2(Fo2) + (0.016P)2 + 0.1397P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.003
10001 reflectionsΔρmax = 0.43 e Å3
865 parametersΔρmin = 0.45 e Å3
0 restraintsAbsolute structure: Flack (1983), 4446 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.043 (16)
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
Cu3.00421 (5)1.27940 (3)0.29435 (3)0.03534 (15)
P2.17223 (9)0.98497 (5)0.43902 (5)0.0182 (2)
Mo12.45478 (3)0.940319 (18)0.44332 (2)0.03347 (11)
Mo22.38665 (3)1.097819 (17)0.449965 (18)0.02582 (10)
Mo32.35842 (3)1.016435 (19)0.317785 (18)0.02861 (10)
Mo42.23166 (3)0.819620 (17)0.439392 (18)0.02639 (10)
Mo52.14669 (3)0.889653 (16)0.309133 (16)0.02040 (9)
Mo61.96522 (3)0.865099 (16)0.424115 (18)0.02479 (10)
Mo72.06291 (3)1.057690 (17)0.307341 (17)0.02602 (10)
Mo81.89448 (3)1.036646 (17)0.427822 (19)0.02755 (10)
Mo92.09684 (3)1.147834 (16)0.433393 (19)0.02799 (10)
Mo102.00140 (3)0.956485 (18)0.565129 (17)0.02806 (10)
Mo112.19335 (3)1.072635 (17)0.576321 (18)0.02722 (10)
Mo122.27404 (3)0.918090 (18)0.576035 (18)0.03093 (10)
O12.5767 (3)0.90728 (15)0.45507 (16)0.0479 (10)
O22.4661 (2)1.16141 (13)0.46176 (14)0.0375 (9)
O32.4209 (3)1.02668 (15)0.25167 (13)0.0404 (9)
O42.2793 (3)0.74587 (13)0.44890 (14)0.0370 (9)
O52.1332 (2)0.85724 (14)0.23992 (12)0.0295 (8)
O61.8548 (2)0.81790 (13)0.42771 (13)0.0326 (8)
O72.0307 (3)1.08120 (14)0.23781 (13)0.0357 (9)
O81.7591 (2)1.04733 (13)0.43217 (14)0.0367 (8)
O92.0863 (2)1.22657 (13)0.44186 (14)0.0362 (8)
O101.8996 (3)0.94122 (15)0.61445 (13)0.0409 (9)
O112.2139 (3)1.12662 (13)0.63070 (13)0.0358 (9)
O122.3335 (3)0.87416 (15)0.62993 (14)0.0460 (10)
O132.2205 (2)1.05562 (12)0.30457 (13)0.0278 (8)
O142.0702 (2)0.96850 (12)0.29891 (13)0.0270 (8)
O152.4850 (2)1.02955 (13)0.46082 (13)0.0289 (8)
O162.1200 (2)0.91180 (13)0.60147 (12)0.0284 (8)
O172.3643 (2)0.86936 (12)0.42580 (13)0.0305 (8)
O182.2739 (2)1.00052 (13)0.60840 (13)0.0291 (8)
O192.0637 (2)1.03344 (13)0.60120 (13)0.0272 (8)
O202.2351 (2)0.85313 (13)0.51750 (13)0.0289 (8)
O212.3911 (2)0.93694 (13)0.52343 (13)0.0312 (8)
O222.1183 (2)1.12023 (12)0.51621 (13)0.0269 (8)
O231.9309 (2)1.01282 (12)0.50900 (13)0.0262 (8)
O242.2739 (2)0.93672 (13)0.30496 (12)0.0265 (7)
O252.4602 (2)0.96157 (13)0.35969 (13)0.0285 (8)
O262.3217 (2)1.08688 (13)0.52473 (12)0.0281 (8)
O272.0078 (2)0.85731 (12)0.34322 (12)0.0254 (7)
O282.4096 (2)1.08516 (12)0.36235 (12)0.0276 (8)
O291.9835 (2)0.89292 (12)0.50796 (12)0.0265 (8)
O301.9469 (2)1.12019 (12)0.44229 (13)0.0280 (8)
O312.0774 (2)1.13832 (12)0.34915 (13)0.0256 (8)
O322.0795 (2)0.80380 (12)0.44391 (13)0.0281 (8)
O332.2152 (2)0.82284 (12)0.35228 (13)0.0258 (8)
O341.9079 (2)0.94660 (12)0.41142 (12)0.0267 (8)
O352.2499 (2)1.13751 (12)0.42520 (13)0.0273 (7)
O361.9218 (2)1.05146 (13)0.34333 (12)0.0262 (8)
O372.2897 (2)1.00233 (11)0.42104 (12)0.0210 (7)
O382.0925 (2)1.03425 (11)0.41351 (12)0.0197 (7)
O392.1435 (2)0.91919 (12)0.41367 (11)0.0194 (7)
O402.1637 (2)0.98390 (12)0.50808 (12)0.0219 (7)
N13.0648 (3)1.34874 (17)0.34370 (16)0.0329 (10)
N23.1627 (3)1.25617 (17)0.28393 (16)0.0308 (10)
N32.9340 (3)1.22176 (16)0.23642 (15)0.0255 (9)
N42.8824 (3)1.25104 (16)0.35003 (16)0.0281 (10)
N52.6490 (3)0.79569 (17)0.37181 (17)0.0358 (11)
N62.7532 (3)0.88604 (17)0.30869 (17)0.0357 (10)
C13.0172 (4)1.3987 (2)0.3673 (2)0.0474 (15)
H1A2.94541.40750.35630.057*
C23.0690 (4)1.4396 (2)0.4084 (2)0.0503 (16)
H2A3.03391.47570.42300.060*
C33.1711 (5)1.4249 (2)0.4259 (2)0.0521 (16)
H3A3.20521.45010.45480.063*
C43.2274 (4)1.3731 (2)0.4020 (2)0.0445 (15)
C53.1701 (4)1.3369 (2)0.3587 (2)0.0319 (13)
C63.3354 (5)1.3533 (3)0.4160 (2)0.0549 (17)
H6B3.37341.37550.44560.066*
C73.3852 (4)1.3048 (2)0.3891 (2)0.0498 (16)
H7A3.45541.29330.40090.060*
C83.3305 (4)1.2699 (2)0.3416 (2)0.0392 (14)
C93.2230 (4)1.28607 (19)0.3282 (2)0.0281 (12)
C103.3777 (4)1.2214 (2)0.3072 (2)0.0444 (14)
H10A3.44941.20900.31460.053*
C113.3194 (4)1.1920 (2)0.2628 (2)0.0456 (15)
H11A3.35121.16030.23950.055*
C123.2117 (4)1.2102 (2)0.2530 (2)0.0365 (14)
H12A3.17201.18910.22330.044*
C132.9577 (4)1.21043 (19)0.1789 (2)0.0340 (13)
H13A3.01781.23070.16180.041*
C142.8966 (4)1.1697 (2)0.1433 (2)0.0446 (15)
H14A2.91681.16190.10350.054*
C152.8068 (4)1.1412 (2)0.1669 (3)0.0487 (16)
H15A2.76471.11430.14300.058*
C162.7774 (4)1.1519 (2)0.2269 (3)0.0423 (15)
C172.8438 (4)1.1935 (2)0.2599 (2)0.0302 (12)
C182.6852 (4)1.1246 (3)0.2563 (3)0.0555 (18)
H18A2.63971.09750.23470.067*
C192.6623 (4)1.1369 (2)0.3140 (3)0.0573 (18)
H19A2.60281.11700.33200.069*
C202.7265 (4)1.1796 (2)0.3487 (3)0.0431 (15)
C212.8172 (3)1.20798 (19)0.3212 (2)0.0277 (12)
C222.7070 (4)1.1962 (2)0.4102 (3)0.0597 (18)
H22A2.64931.17770.43110.072*
C232.7725 (4)1.2388 (2)0.4379 (2)0.0473 (15)
H23A2.75971.25040.47780.057*
C242.8600 (4)1.2654 (2)0.4060 (2)0.0359 (13)
H24A2.90441.29470.42570.043*
C252.6015 (4)0.7496 (2)0.4044 (2)0.0506 (16)
H25A2.63770.73320.43790.061*
C262.4990 (4)0.7260 (2)0.3890 (3)0.0547 (17)
H26A2.46730.69330.41120.066*
C272.4461 (4)0.7517 (2)0.3407 (2)0.0457 (15)
H27A2.37720.73650.33040.055*
C282.4923 (4)0.80009 (19)0.3063 (2)0.0301 (12)
C292.5955 (4)0.8221 (2)0.3231 (2)0.0283 (12)
C302.4403 (4)0.8299 (2)0.2567 (2)0.0387 (14)
H30A2.37180.81580.24440.046*
C312.4883 (4)0.8784 (2)0.2269 (2)0.0381 (13)
H31A2.45110.89810.19540.046*
C322.5949 (4)0.9001 (2)0.2427 (2)0.0310 (12)
C332.6499 (4)0.87086 (19)0.29115 (18)0.0248 (11)
C342.6496 (4)0.9491 (2)0.2135 (2)0.0430 (14)
H34A2.61580.97110.18220.052*
C352.7532 (4)0.9649 (2)0.2311 (2)0.0465 (15)
H35A2.79080.99750.21170.056*
C362.8019 (4)0.9312 (2)0.2789 (2)0.0418 (14)
H36A2.87290.94190.28990.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0301 (3)0.0417 (3)0.0342 (3)0.0143 (3)0.0053 (3)0.0114 (3)
P0.0199 (5)0.0169 (5)0.0177 (6)0.0002 (4)0.0025 (5)0.0007 (5)
Mo10.0228 (2)0.0333 (2)0.0444 (3)0.00480 (18)0.0018 (2)0.0026 (2)
Mo20.0228 (2)0.02527 (19)0.0294 (2)0.00775 (17)0.00704 (18)0.00474 (18)
Mo30.0262 (2)0.0338 (2)0.0257 (2)0.00576 (18)0.00920 (19)0.00356 (19)
Mo40.0333 (2)0.02000 (18)0.0259 (2)0.00334 (17)0.00434 (19)0.00132 (18)
Mo50.0280 (2)0.01800 (17)0.01518 (19)0.00140 (16)0.00008 (17)0.00176 (16)
Mo60.0242 (2)0.02280 (18)0.0274 (2)0.00612 (16)0.00109 (18)0.00331 (18)
Mo70.0315 (2)0.02507 (19)0.0214 (2)0.00431 (17)0.00166 (18)0.00507 (18)
Mo80.02052 (19)0.02790 (19)0.0342 (2)0.00141 (17)0.00559 (19)0.0040 (2)
Mo90.0314 (2)0.01748 (18)0.0351 (2)0.00173 (17)0.0033 (2)0.00107 (19)
Mo100.0312 (2)0.0325 (2)0.0204 (2)0.01307 (18)0.00774 (19)0.00223 (19)
Mo110.0337 (2)0.02575 (19)0.0222 (2)0.00949 (17)0.00527 (19)0.00487 (18)
Mo120.0384 (2)0.0332 (2)0.0211 (2)0.00400 (19)0.0068 (2)0.00184 (19)
O10.0339 (19)0.048 (2)0.062 (2)0.0096 (17)0.0005 (18)0.0014 (19)
O20.0279 (18)0.0418 (18)0.043 (2)0.0140 (15)0.0079 (16)0.0110 (16)
O30.045 (2)0.0454 (19)0.0305 (18)0.0045 (17)0.0177 (16)0.0024 (16)
O40.046 (2)0.0261 (16)0.0391 (19)0.0050 (15)0.0035 (17)0.0027 (16)
O50.0425 (19)0.0278 (16)0.0181 (16)0.0016 (15)0.0018 (15)0.0018 (14)
O60.0332 (17)0.0304 (16)0.0343 (18)0.0122 (14)0.0056 (16)0.0045 (16)
O70.0426 (19)0.0354 (17)0.0291 (17)0.0107 (16)0.0031 (16)0.0061 (15)
O80.0278 (16)0.0379 (17)0.044 (2)0.0034 (15)0.0061 (16)0.0043 (17)
O90.0409 (18)0.0241 (15)0.044 (2)0.0019 (14)0.0034 (17)0.0001 (16)
O100.0443 (19)0.0497 (19)0.0286 (18)0.0187 (17)0.0150 (16)0.0014 (17)
O110.0428 (19)0.0332 (17)0.0313 (18)0.0140 (15)0.0057 (16)0.0098 (16)
O120.056 (2)0.048 (2)0.0339 (19)0.0036 (18)0.0119 (18)0.0060 (18)
O130.0261 (16)0.0281 (15)0.0293 (17)0.0002 (14)0.0059 (15)0.0019 (15)
O140.0277 (17)0.0247 (15)0.0286 (17)0.0003 (13)0.0016 (14)0.0008 (14)
O150.0202 (16)0.0322 (16)0.0342 (18)0.0046 (14)0.0044 (14)0.0032 (15)
O160.0346 (18)0.0272 (15)0.0235 (16)0.0053 (14)0.0001 (14)0.0043 (14)
O170.0319 (17)0.0270 (15)0.0328 (18)0.0029 (14)0.0026 (15)0.0021 (15)
O180.0319 (17)0.0320 (16)0.0234 (16)0.0059 (14)0.0031 (15)0.0018 (15)
O190.0272 (17)0.0276 (15)0.0270 (16)0.0056 (14)0.0043 (14)0.0054 (14)
O200.0333 (18)0.0274 (15)0.0259 (17)0.0058 (15)0.0002 (15)0.0014 (15)
O210.0321 (18)0.0337 (17)0.0278 (17)0.0044 (15)0.0016 (15)0.0038 (15)
O220.0286 (17)0.0276 (16)0.0245 (16)0.0013 (14)0.0015 (14)0.0006 (14)
O230.0297 (17)0.0248 (15)0.0242 (16)0.0015 (14)0.0006 (14)0.0012 (14)
O240.0246 (16)0.0304 (15)0.0245 (16)0.0002 (14)0.0041 (14)0.0040 (15)
O250.0221 (16)0.0273 (15)0.0361 (18)0.0027 (14)0.0079 (14)0.0054 (15)
O260.0296 (17)0.0288 (16)0.0260 (17)0.0010 (14)0.0019 (14)0.0052 (14)
O270.0317 (17)0.0212 (14)0.0233 (16)0.0042 (14)0.0058 (14)0.0031 (13)
O280.0273 (16)0.0265 (15)0.0291 (17)0.0063 (14)0.0066 (14)0.0026 (15)
O290.0327 (17)0.0204 (14)0.0262 (16)0.0056 (14)0.0014 (14)0.0018 (14)
O300.0265 (16)0.0259 (15)0.0317 (17)0.0014 (13)0.0051 (15)0.0036 (15)
O310.0274 (17)0.0198 (14)0.0295 (17)0.0036 (13)0.0056 (14)0.0031 (14)
O320.0302 (16)0.0261 (15)0.0280 (17)0.0041 (13)0.0027 (15)0.0019 (15)
O330.0302 (17)0.0183 (14)0.0289 (17)0.0015 (13)0.0016 (15)0.0017 (14)
O340.0324 (17)0.0235 (15)0.0242 (16)0.0001 (14)0.0011 (14)0.0009 (14)
O350.0247 (16)0.0265 (14)0.0306 (17)0.0015 (13)0.0051 (14)0.0016 (15)
O360.0276 (17)0.0260 (15)0.0251 (16)0.0006 (14)0.0024 (14)0.0032 (14)
O370.0197 (14)0.0216 (14)0.0218 (15)0.0014 (12)0.0080 (14)0.0014 (13)
O380.0218 (15)0.0154 (13)0.0219 (16)0.0007 (12)0.0026 (13)0.0025 (13)
O390.0225 (15)0.0192 (13)0.0163 (15)0.0028 (12)0.0007 (13)0.0007 (13)
O400.0273 (16)0.0222 (14)0.0163 (15)0.0021 (13)0.0030 (13)0.0008 (13)
N10.032 (2)0.037 (2)0.030 (2)0.0112 (19)0.0023 (19)0.0103 (19)
N20.033 (2)0.034 (2)0.025 (2)0.0141 (18)0.0087 (19)0.0005 (19)
N30.031 (2)0.0233 (19)0.022 (2)0.0024 (17)0.0025 (18)0.0031 (17)
N40.028 (2)0.0268 (19)0.029 (2)0.0083 (17)0.0018 (18)0.0060 (18)
N50.042 (2)0.031 (2)0.035 (2)0.0048 (19)0.002 (2)0.0101 (19)
N60.039 (2)0.033 (2)0.035 (2)0.0071 (19)0.009 (2)0.003 (2)
C10.046 (3)0.053 (3)0.043 (3)0.004 (3)0.009 (3)0.017 (3)
C20.054 (4)0.052 (3)0.044 (3)0.006 (3)0.008 (3)0.024 (3)
C30.074 (4)0.051 (3)0.032 (3)0.015 (3)0.007 (3)0.022 (3)
C40.052 (3)0.050 (3)0.031 (3)0.021 (3)0.013 (3)0.000 (3)
C50.043 (3)0.034 (3)0.018 (2)0.015 (2)0.001 (2)0.004 (2)
C60.070 (4)0.060 (3)0.035 (3)0.019 (3)0.015 (3)0.001 (3)
C70.045 (3)0.054 (3)0.050 (3)0.011 (3)0.024 (3)0.015 (3)
C80.037 (3)0.038 (3)0.043 (3)0.013 (2)0.000 (3)0.015 (3)
C90.034 (3)0.024 (2)0.026 (3)0.010 (2)0.001 (2)0.011 (2)
C100.030 (3)0.043 (3)0.059 (4)0.001 (2)0.006 (3)0.027 (3)
C110.050 (3)0.026 (3)0.060 (4)0.002 (3)0.012 (3)0.014 (3)
C120.042 (3)0.031 (3)0.036 (3)0.006 (2)0.006 (3)0.004 (2)
C130.044 (3)0.023 (2)0.034 (3)0.001 (2)0.010 (2)0.005 (2)
C140.064 (4)0.028 (3)0.042 (3)0.015 (3)0.030 (3)0.009 (2)
C150.042 (3)0.034 (3)0.070 (4)0.005 (3)0.028 (3)0.010 (3)
C160.034 (3)0.030 (3)0.063 (4)0.000 (2)0.022 (3)0.004 (3)
C170.022 (2)0.022 (2)0.047 (3)0.003 (2)0.008 (2)0.008 (2)
C180.026 (3)0.043 (3)0.097 (5)0.009 (3)0.012 (3)0.007 (3)
C190.027 (3)0.033 (3)0.112 (5)0.015 (2)0.004 (3)0.013 (4)
C200.029 (3)0.036 (3)0.065 (4)0.005 (2)0.001 (3)0.014 (3)
C210.018 (2)0.022 (2)0.044 (3)0.0016 (19)0.003 (2)0.005 (2)
C220.040 (3)0.048 (3)0.091 (5)0.008 (3)0.029 (3)0.030 (3)
C230.042 (3)0.048 (3)0.052 (3)0.017 (3)0.036 (3)0.015 (3)
C240.033 (3)0.033 (3)0.041 (3)0.012 (2)0.007 (2)0.003 (2)
C250.052 (3)0.056 (3)0.044 (3)0.025 (3)0.010 (3)0.022 (3)
C260.053 (4)0.029 (3)0.082 (4)0.008 (3)0.026 (3)0.025 (3)
C270.040 (3)0.035 (3)0.062 (4)0.000 (3)0.009 (3)0.003 (3)
C280.029 (3)0.024 (2)0.037 (3)0.001 (2)0.002 (2)0.005 (2)
C290.028 (2)0.027 (2)0.030 (3)0.007 (2)0.000 (2)0.002 (2)
C300.023 (3)0.052 (3)0.040 (3)0.001 (2)0.006 (2)0.007 (3)
C310.041 (3)0.048 (3)0.026 (3)0.015 (3)0.012 (2)0.002 (2)
C320.036 (3)0.030 (3)0.027 (3)0.007 (2)0.002 (2)0.003 (2)
C330.037 (3)0.022 (2)0.015 (2)0.008 (2)0.001 (2)0.0001 (19)
C340.053 (3)0.039 (3)0.037 (3)0.013 (3)0.001 (3)0.014 (3)
C350.059 (4)0.033 (3)0.047 (3)0.002 (3)0.016 (3)0.006 (3)
C360.047 (3)0.037 (3)0.042 (3)0.008 (3)0.003 (3)0.001 (3)
Geometric parameters (Å, º) top
Cu—N31.963 (3)Mo12—O211.888 (3)
Cu—N11.968 (4)Mo12—O201.942 (3)
Cu—N22.014 (4)Mo12—O161.972 (3)
Cu—N42.024 (4)Mo12—O402.450 (3)
P—O381.531 (3)N1—C11.311 (6)
P—O401.533 (3)N1—C51.353 (6)
P—O391.534 (3)N2—C121.328 (5)
P—O371.536 (3)N2—C91.378 (5)
Mo1—O11.667 (3)N3—C131.327 (5)
Mo1—O171.898 (3)N3—C171.357 (5)
Mo1—O251.906 (3)N4—C241.305 (5)
Mo1—O211.939 (3)N4—C211.366 (5)
Mo1—O151.952 (3)N5—C251.341 (6)
Mo1—O372.454 (3)N5—C291.378 (5)
Mo2—O21.674 (3)N6—C361.302 (6)
Mo2—O261.851 (3)N6—C331.361 (5)
Mo2—O151.889 (3)C1—C21.402 (7)
Mo2—O351.949 (3)C1—H1A0.9300
Mo2—O281.978 (3)C2—C31.344 (7)
Mo2—O372.419 (3)C2—H2A0.9300
Mo3—O31.665 (3)C3—C41.392 (7)
Mo3—O281.859 (3)C3—H3A0.9300
Mo3—O131.901 (3)C4—C51.412 (6)
Mo3—O251.935 (3)C4—C61.420 (7)
Mo3—O241.990 (3)C5—C91.420 (6)
Mo3—O372.454 (3)C6—C71.327 (7)
Mo4—O41.670 (3)C6—H6B0.9300
Mo4—O201.868 (3)C7—C81.447 (7)
Mo4—O321.894 (3)C7—H7A0.9300
Mo4—O331.940 (3)C8—C91.392 (6)
Mo4—O171.955 (3)C8—C101.398 (7)
Mo4—O392.424 (3)C10—C111.362 (7)
Mo5—O51.685 (3)C10—H10A0.9300
Mo5—O241.847 (3)C11—C121.390 (7)
Mo5—O331.895 (3)C11—H11A0.9300
Mo5—O141.918 (3)C12—H12A0.9300
Mo5—O271.980 (3)C13—C141.384 (6)
Mo5—O392.397 (3)C13—H13A0.9300
Mo6—O61.679 (3)C14—C151.356 (7)
Mo6—O271.873 (3)C14—H14A0.9300
Mo6—O341.873 (3)C15—C161.394 (8)
Mo6—O321.952 (3)C15—H15A0.9300
Mo6—O291.959 (3)C16—C171.399 (6)
Mo6—O392.471 (3)C16—C181.424 (7)
Mo7—O71.664 (3)C17—C211.428 (6)
Mo7—O141.887 (3)C18—C191.334 (8)
Mo7—O361.907 (3)C18—H18A0.9300
Mo7—O131.930 (3)C19—C201.419 (7)
Mo7—O311.940 (3)C19—H19A0.9300
Mo7—O382.429 (3)C20—C211.400 (6)
Mo8—O81.675 (3)C20—C221.424 (8)
Mo8—O301.897 (3)C22—C231.351 (7)
Mo8—O231.918 (3)C22—H22A0.9300
Mo8—O361.926 (3)C23—C241.399 (6)
Mo8—O341.935 (3)C23—H23A0.9300
Mo8—O382.445 (3)C24—H24A0.9300
Mo9—O91.671 (3)C25—C261.392 (7)
Mo9—O311.891 (3)C25—H25A0.9300
Mo9—O351.895 (3)C26—C271.362 (7)
Mo9—O301.935 (3)C26—H26A0.9300
Mo9—O221.941 (3)C27—C281.391 (6)
Mo9—O382.430 (2)C27—H27A0.9300
Mo10—O101.687 (3)C28—C291.397 (6)
Mo10—O291.854 (3)C28—C301.415 (6)
Mo10—O161.907 (3)C29—C331.412 (6)
Mo10—O231.921 (3)C30—C311.349 (6)
Mo10—O191.959 (3)C30—H30A0.9300
Mo10—O402.423 (3)C31—C321.425 (7)
Mo11—O111.674 (3)C31—H31A0.9300
Mo11—O191.871 (3)C32—C341.389 (6)
Mo11—O221.902 (3)C32—C331.407 (6)
Mo11—O181.943 (3)C34—C351.367 (7)
Mo11—O261.965 (3)C34—H34A0.9300
Mo11—O402.428 (3)C35—C361.407 (7)
Mo12—O121.675 (3)C35—H35A0.9300
Mo12—O181.876 (3)C36—H36A0.9300
N3—Cu—N1170.30 (15)O18—Mo12—O20154.78 (12)
N3—Cu—N2101.36 (15)O21—Mo12—O2085.53 (12)
N1—Cu—N283.13 (15)O12—Mo12—O16100.06 (14)
N3—Cu—N483.90 (14)O18—Mo12—O1687.24 (12)
N1—Cu—N499.08 (15)O21—Mo12—O16156.27 (12)
N2—Cu—N4135.06 (14)O20—Mo12—O1684.78 (12)
O38—P—O40109.53 (15)O12—Mo12—O40171.20 (13)
O38—P—O39109.23 (15)O18—Mo12—O4073.26 (11)
O40—P—O39109.64 (15)O21—Mo12—O4085.46 (11)
O38—P—O37109.88 (15)O20—Mo12—O4081.52 (10)
O40—P—O37109.02 (16)O16—Mo12—O4071.72 (10)
O39—P—O37109.53 (15)Mo3—O13—Mo7153.14 (16)
O1—Mo1—O17103.08 (14)Mo7—O14—Mo5150.54 (16)
O1—Mo1—O25102.60 (14)Mo2—O15—Mo1125.78 (15)
O17—Mo1—O2590.35 (12)Mo10—O16—Mo12125.04 (14)
O1—Mo1—O21101.65 (15)Mo1—O17—Mo4150.88 (16)
O17—Mo1—O2185.62 (12)Mo12—O18—Mo11125.61 (15)
O25—Mo1—O21155.70 (12)Mo11—O19—Mo10125.04 (15)
O1—Mo1—O15101.54 (14)Mo4—O20—Mo12152.70 (16)
O17—Mo1—O15155.12 (12)Mo12—O21—Mo1151.29 (17)
O25—Mo1—O1587.75 (12)Mo11—O22—Mo9152.12 (16)
O21—Mo1—O1585.98 (12)Mo8—O23—Mo10150.62 (16)
O1—Mo1—O37171.82 (13)Mo5—O24—Mo3151.93 (16)
O17—Mo1—O3784.08 (10)Mo1—O25—Mo3125.68 (14)
O25—Mo1—O3773.07 (10)Mo2—O26—Mo11151.92 (16)
O21—Mo1—O3782.67 (11)Mo6—O27—Mo5125.00 (14)
O15—Mo1—O3771.65 (10)Mo3—O28—Mo2125.28 (14)
O2—Mo2—O26102.09 (13)Mo10—O29—Mo6151.12 (15)
O2—Mo2—O15102.53 (13)Mo8—O30—Mo9125.54 (14)
O26—Mo2—O1593.76 (12)Mo9—O31—Mo7125.08 (14)
O2—Mo2—O35101.57 (13)Mo4—O32—Mo6125.20 (14)
O26—Mo2—O3586.34 (12)Mo5—O33—Mo4124.95 (14)
O15—Mo2—O35155.32 (12)Mo6—O34—Mo8154.01 (16)
O2—Mo2—O28100.26 (13)Mo9—O35—Mo2150.59 (16)
O26—Mo2—O28157.12 (12)Mo7—O36—Mo8125.04 (15)
O15—Mo2—O2886.11 (12)P—O37—Mo2126.00 (14)
O35—Mo2—O2884.45 (12)P—O37—Mo3126.22 (15)
O2—Mo2—O37171.68 (12)Mo2—O37—Mo388.75 (8)
O26—Mo2—O3785.58 (11)P—O37—Mo1126.31 (14)
O15—Mo2—O3773.45 (10)Mo2—O37—Mo189.10 (9)
O35—Mo2—O3781.96 (10)Mo3—O37—Mo188.26 (8)
O28—Mo2—O3772.43 (10)P—O38—Mo7126.12 (14)
O3—Mo3—O28102.20 (14)P—O38—Mo9125.79 (15)
O3—Mo3—O13102.49 (14)Mo7—O38—Mo988.80 (8)
O28—Mo3—O1392.49 (12)P—O38—Mo8126.70 (14)
O3—Mo3—O25101.71 (14)Mo7—O38—Mo888.47 (9)
O28—Mo3—O2589.57 (12)Mo9—O38—Mo888.73 (8)
O13—Mo3—O25154.68 (12)P—O39—Mo5125.69 (14)
O3—Mo3—O24102.84 (13)P—O39—Mo4126.24 (14)
O28—Mo3—O24154.93 (12)Mo5—O39—Mo489.75 (8)
O13—Mo3—O2483.20 (11)P—O39—Mo6125.69 (15)
O25—Mo3—O2484.31 (11)Mo5—O39—Mo689.17 (8)
O3—Mo3—O37172.65 (13)Mo4—O39—Mo688.47 (8)
O28—Mo3—O3773.43 (10)P—O40—Mo10125.41 (15)
O13—Mo3—O3783.78 (10)P—O40—Mo11126.81 (15)
O25—Mo3—O3772.65 (10)Mo10—O40—Mo1188.92 (9)
O24—Mo3—O3781.54 (10)P—O40—Mo12125.68 (15)
O4—Mo4—O20103.04 (14)Mo10—O40—Mo1289.84 (9)
O4—Mo4—O32100.00 (13)Mo11—O40—Mo1288.26 (9)
O20—Mo4—O3292.28 (12)C1—N1—C5118.2 (4)
O4—Mo4—O33101.18 (13)C1—N1—Cu130.4 (3)
O20—Mo4—O33155.43 (12)C5—N1—Cu111.0 (3)
O32—Mo4—O3387.51 (12)C12—N2—C9117.2 (4)
O4—Mo4—O17103.07 (13)C12—N2—Cu132.1 (3)
O20—Mo4—O1785.51 (12)C9—N2—Cu108.9 (3)
O32—Mo4—O17156.73 (11)C13—N3—C17117.8 (4)
O33—Mo4—O1785.10 (12)C13—N3—Cu130.0 (3)
O4—Mo4—O39170.89 (12)C17—N3—Cu112.1 (3)
O20—Mo4—O3984.36 (10)C24—N4—C21118.4 (4)
O32—Mo4—O3974.13 (10)C24—N4—Cu131.7 (3)
O33—Mo4—O3971.95 (10)C21—N4—Cu109.9 (3)
O17—Mo4—O3982.61 (10)C25—N5—C29120.4 (4)
O5—Mo5—O24104.70 (13)C36—N6—C33116.9 (4)
O5—Mo5—O33101.64 (13)N1—C1—C2123.3 (5)
O24—Mo5—O3392.85 (12)N1—C1—H1A118.3
O5—Mo5—O14101.22 (13)C2—C1—H1A118.3
O24—Mo5—O1486.69 (12)C3—C2—C1117.7 (5)
O33—Mo5—O14156.46 (12)C3—C2—H2A121.1
O5—Mo5—O2797.10 (13)C1—C2—H2A121.1
O24—Mo5—O27157.90 (11)C2—C3—C4122.1 (5)
O33—Mo5—O2786.15 (12)C2—C3—H3A119.0
O14—Mo5—O2785.57 (11)C4—C3—H3A119.0
O5—Mo5—O39168.91 (12)C3—C4—C5115.7 (5)
O24—Mo5—O3985.59 (10)C3—C4—C6127.5 (5)
O33—Mo5—O3973.30 (10)C5—C4—C6116.9 (5)
O14—Mo5—O3983.21 (10)N1—C5—C4122.7 (4)
O27—Mo5—O3972.96 (10)N1—C5—C9117.1 (4)
O6—Mo6—O27102.59 (13)C4—C5—C9120.2 (5)
O6—Mo6—O34104.26 (13)C7—C6—C4123.7 (5)
O27—Mo6—O3492.35 (12)C7—C6—H6B118.1
O6—Mo6—O32100.12 (13)C4—C6—H6B118.1
O27—Mo6—O3287.56 (12)C6—C7—C8120.2 (5)
O34—Mo6—O32155.02 (12)C6—C7—H7A119.9
O6—Mo6—O29102.92 (13)C8—C7—H7A119.9
O27—Mo6—O29154.23 (12)C9—C8—C10116.9 (4)
O34—Mo6—O2984.93 (11)C9—C8—C7117.9 (5)
O32—Mo6—O2984.42 (12)C10—C8—C7125.2 (5)
O6—Mo6—O39170.87 (12)N2—C9—C8123.1 (4)
O27—Mo6—O3972.83 (10)N2—C9—C5115.9 (4)
O34—Mo6—O3984.01 (11)C8—C9—C5120.9 (4)
O32—Mo6—O3972.09 (10)C11—C10—C8120.5 (5)
O29—Mo6—O3981.40 (10)C11—C10—H10A119.7
O7—Mo7—O14102.41 (13)C8—C10—H10A119.7
O7—Mo7—O36101.09 (14)C10—C11—C12119.1 (5)
O14—Mo7—O3690.89 (12)C10—C11—H11A120.5
O7—Mo7—O13102.36 (14)C12—C11—H11A120.5
O14—Mo7—O1385.84 (11)N2—C12—C11123.1 (5)
O36—Mo7—O13156.48 (12)N2—C12—H12A118.4
O7—Mo7—O31101.73 (13)C11—C12—H12A118.4
O14—Mo7—O31155.74 (12)N3—C13—C14122.7 (5)
O36—Mo7—O3186.75 (12)N3—C13—H13A118.7
O13—Mo7—O3186.78 (12)C14—C13—H13A118.7
O7—Mo7—O38172.23 (12)C15—C14—C13119.5 (5)
O14—Mo7—O3883.51 (10)C15—C14—H14A120.3
O36—Mo7—O3873.55 (10)C13—C14—H14A120.3
O13—Mo7—O3882.94 (10)C14—C15—C16120.3 (5)
O31—Mo7—O3872.66 (10)C14—C15—H15A119.8
O8—Mo8—O30101.56 (13)C16—C15—H15A119.8
O8—Mo8—O23102.20 (14)C15—C16—C17116.6 (5)
O30—Mo8—O2390.29 (12)C15—C16—C18125.1 (5)
O8—Mo8—O36101.87 (14)C17—C16—C18118.3 (5)
O30—Mo8—O3687.46 (12)N3—C17—C16123.1 (4)
O23—Mo8—O36155.78 (12)N3—C17—C21117.1 (4)
O8—Mo8—O34103.04 (13)C16—C17—C21119.8 (4)
O30—Mo8—O34155.40 (12)C19—C18—C16121.8 (5)
O23—Mo8—O3484.29 (11)C19—C18—H18A119.1
O36—Mo8—O3487.79 (11)C16—C18—H18A119.1
O8—Mo8—O38172.29 (12)C18—C19—C20121.7 (5)
O30—Mo8—O3872.91 (10)C18—C19—H19A119.2
O23—Mo8—O3883.42 (11)C20—C19—H19A119.2
O36—Mo8—O3872.87 (10)C21—C20—C19118.2 (5)
O34—Mo8—O3882.63 (10)C21—C20—C22116.4 (5)
O9—Mo9—O31101.87 (13)C19—C20—C22125.4 (5)
O9—Mo9—O35101.58 (13)N4—C21—C20122.8 (4)
O31—Mo9—O3591.04 (12)N4—C21—C17116.9 (4)
O9—Mo9—O30102.28 (13)C20—C21—C17120.3 (4)
O31—Mo9—O3087.08 (12)C23—C22—C20119.8 (5)
O35—Mo9—O30155.93 (11)C23—C22—H22A120.1
O9—Mo9—O22101.58 (13)C20—C22—H22A120.1
O31—Mo9—O22156.51 (11)C22—C23—C24119.3 (5)
O35—Mo9—O2285.53 (12)C22—C23—H23A120.3
O30—Mo9—O2286.71 (12)C24—C23—H23A120.3
O9—Mo9—O38173.06 (12)N4—C24—C23123.2 (5)
O31—Mo9—O3873.41 (10)N4—C24—H24A118.4
O35—Mo9—O3883.77 (10)C23—C24—H24A118.4
O30—Mo9—O3872.69 (10)N5—C25—C26121.1 (5)
O22—Mo9—O3883.11 (10)N5—C25—H25A119.4
O10—Mo10—O29102.56 (14)C26—C25—H25A119.4
O10—Mo10—O16101.25 (14)C27—C26—C25118.6 (5)
O29—Mo10—O1691.30 (12)C27—C26—H26A120.7
O10—Mo10—O23101.81 (14)C25—C26—H26A120.7
O29—Mo10—O2387.14 (12)C26—C27—C28121.8 (5)
O16—Mo10—O23156.66 (12)C26—C27—H27A119.1
O10—Mo10—O19100.41 (13)C28—C27—H27A119.1
O29—Mo10—O19156.91 (12)C27—C28—C29117.6 (4)
O16—Mo10—O1986.49 (12)C27—C28—C30124.5 (4)
O23—Mo10—O1985.92 (11)C29—C28—C30117.8 (4)
O10—Mo10—O40170.97 (13)N5—C29—C28120.3 (4)
O29—Mo10—O4084.99 (11)N5—C29—C33117.5 (4)
O16—Mo10—O4073.34 (11)C28—C29—C33122.2 (4)
O23—Mo10—O4083.33 (11)C31—C30—C28121.2 (5)
O19—Mo10—O4072.35 (10)C31—C30—H30A119.4
O11—Mo11—O19102.40 (13)C28—C30—H30A119.4
O11—Mo11—O22102.65 (13)C30—C31—C32121.4 (4)
O19—Mo11—O2291.64 (12)C30—C31—H31A119.3
O11—Mo11—O18100.97 (13)C32—C31—H31A119.3
O19—Mo11—O1888.77 (12)C34—C32—C33116.7 (4)
O22—Mo11—O18155.71 (12)C34—C32—C31124.3 (4)
O11—Mo11—O26101.21 (13)C33—C32—C31119.0 (4)
O19—Mo11—O26156.37 (12)N6—C33—C32124.0 (4)
O22—Mo11—O2684.19 (12)N6—C33—C29117.7 (4)
O18—Mo11—O2685.76 (12)C32—C33—C29118.3 (4)
O11—Mo11—O40172.40 (12)C35—C34—C32119.7 (5)
O19—Mo11—O4073.61 (11)C35—C34—H34A120.1
O22—Mo11—O4084.08 (10)C32—C34—H34A120.1
O18—Mo11—O4072.75 (10)C34—C35—C36119.0 (5)
O26—Mo11—O4082.82 (10)C34—C35—H35A120.5
O12—Mo12—O18103.78 (14)C36—C35—H35A120.5
O12—Mo12—O21103.05 (15)N6—C36—C35123.7 (5)
O18—Mo12—O2192.43 (12)N6—C36—H36A118.1
O12—Mo12—O20101.17 (14)C35—C36—H36A118.1
 

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