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Each Cu atom in the centrosymmetric dinuclear title compound, [Cu2(C3H5O5P)2(C12H8N2)2(H2O)2], is chelated by an N-heterocycle and is also coordinated by a mol­ecule of water. The two Cu atoms are bridged by the 3-phospho­no­propionate(2−) unit, giving rise to a square-pyramidal geometry for the metal centre. The mol­ecules are linked by hydrogen bonds into a layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026370/wk6004sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026370/wk6004Isup2.hkl
Contains datablock I

CCDC reference: 227756

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.048
  • wR factor = 0.133
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.539 0.735 Tmin' and Tmax expected: 0.652 0.721 RR' = 0.810 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.79 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.840(10) ...... 4.00 su-Rat O3 -H3O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Rat O1W -H2# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.840(10) ...... 4.00 su-Rat O3 -H3O 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.90(4), Rep 1.910(10) ...... 4.00 su-Rat H1# -O2 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.75(5), Rep 1.76(2) ...... 2.50 su-Rat H3O -O2 1.555 2.666
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[µ-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)] top
Crystal data top
[Cu2(C3H5O5P)2(C12H8N2)2(H2O)2]Z = 1
Mr = 827.60F(000) = 422
Triclinic, P1Dx = 1.706 Mg m3
a = 7.948 (1) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.384 (2) ÅCell parameters from 1568 reflections
c = 11.625 (2) Åθ = 2.8–25.7°
α = 111.707 (2)°µ = 1.49 mm1
β = 96.514 (2)°T = 298 K
γ = 109.965 (2)°Block, blue
V = 805.6 (2) Å30.28 × 0.24 × 0.22 mm
Data collection top
Bruker APEX area-detector
diffractometer
3338 independent reflections
Radiation source: fine-focus sealed tube2651 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
φ and ω scansθmax = 27.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 109
Tmin = 0.539, Tmax = 0.735k = 1311
4524 measured reflectionsl = 1314
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)] = 0.048Hydrogen site location: geom and difmap
wR(F2) = 0.133H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0715P)2]
where P = (Fo2 + 2Fc2)/3
3338 reflections(Δ/σ)max = 0.001
235 parametersΔρmax = 0.74 e Å3
4 restraintsΔρmin = 0.43 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.51748 (6)0.81219 (5)0.25798 (4)0.02660 (17)
P10.5995 (1)0.6427 (1)0.4190 (1)0.0263 (2)
O10.6025 (3)0.6794 (3)0.3049 (2)0.032 (1)
O20.4198 (3)0.6188 (3)0.4588 (3)0.035 (1)
O30.6397 (4)0.4972 (3)0.3813 (3)0.036 (1)
O1W0.3021 (4)0.7936 (3)0.3727 (2)0.034 (1)
O41.2899 (3)1.0020 (3)0.6031 (2)0.032 (1)
O51.1202 (4)1.0273 (3)0.7411 (2)0.040 (1)
N10.3486 (4)0.6337 (3)0.0898 (3)0.028 (1)
N20.4262 (4)0.9266 (3)0.1759 (3)0.030 (1)
C10.7887 (5)0.7916 (4)0.5552 (3)0.030 (1)
C20.9767 (5)0.8229 (4)0.5267 (4)0.033 (1)
C31.1375 (5)0.9609 (4)0.6334 (3)0.029 (1)
C40.3132 (5)0.4865 (4)0.0500 (4)0.034 (1)
C50.1935 (5)0.3763 (4)0.0689 (4)0.038 (1)
C60.1058 (5)0.4157 (4)0.1486 (4)0.039 (1)
C70.1375 (5)0.5694 (4)0.1100 (3)0.035 (1)
C80.2622 (5)0.6742 (4)0.0120 (3)0.028 (1)
C90.0510 (6)0.6251 (5)0.1840 (4)0.047 (1)
C100.0878 (6)0.7739 (5)0.1399 (4)0.047 (1)
C110.2173 (5)0.8847 (5)0.0165 (4)0.037 (1)
C120.3021 (5)0.8334 (4)0.0586 (3)0.031 (1)
C130.2683 (6)1.0421 (5)0.0338 (4)0.045 (1)
C140.3913 (6)1.1359 (5)0.1519 (4)0.045 (1)
C150.4694 (6)1.0757 (4)0.2216 (4)0.038 (1)
H1W10.321 (5)0.729 (3)0.394 (3)0.041*
H1W20.360 (5)0.883 (2)0.429 (3)0.041*
H3O0.641 (6)0.476 (5)0.445 (3)0.043*
H1A0.76870.88420.58210.036*
H1B0.78980.76350.62600.036*
H2A1.00280.73400.51020.039*
H2B0.96940.83730.44870.039*
H40.37080.45720.10380.041*
H50.17310.27490.09430.045*
H60.02510.34150.22840.047*
H90.03250.55680.26440.056*
H100.02840.80610.19020.056*
H130.21811.08210.01340.054*
H140.42371.24020.18640.054*
H150.55391.14140.30210.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0262 (3)0.0220 (3)0.0210 (2)0.0037 (2)0.0006 (2)0.0064 (2)
P10.0240 (5)0.0244 (5)0.0255 (5)0.0054 (4)0.0036 (4)0.0110 (4)
O10.033 (1)0.032 (1)0.030 (1)0.012 (1)0.005 (1)0.014 (1)
O20.025 (1)0.041 (2)0.047 (2)0.011 (1)0.012 (1)0.027 (1)
O30.041 (2)0.028 (1)0.039 (2)0.013 (1)0.012 (1)0.017 (1)
O40.024 (1)0.028 (1)0.028 (1)0.003 (1)0.000 (1)0.006 (1)
O50.047 (2)0.031 (2)0.026 (1)0.007 (1)0.005 (1)0.006 (1)
O1W0.031 (1)0.035 (2)0.032 (1)0.012 (1)0.008 (1)0.012 (1)
N10.026 (2)0.025 (2)0.025 (2)0.006 (1)0.001 (1)0.007 (1)
N20.032 (2)0.024 (2)0.025 (2)0.008 (1)0.001 (1)0.007 (1)
C10.027 (2)0.033 (2)0.022 (2)0.007 (2)0.006 (2)0.008 (2)
C20.028 (2)0.027 (2)0.027 (2)0.003 (2)0.002 (2)0.005 (2)
C30.031 (2)0.022 (2)0.027 (2)0.008 (2)0.001 (2)0.011 (2)
C40.037 (2)0.025 (2)0.032 (2)0.010 (2)0.005 (2)0.008 (2)
C50.036 (2)0.025 (2)0.036 (2)0.007 (2)0.008 (2)0.002 (2)
C60.035 (2)0.034 (2)0.026 (2)0.003 (2)0.002 (2)0.001 (2)
C70.030 (2)0.038 (2)0.021 (2)0.004 (2)0.002 (2)0.007 (2)
C80.027 (2)0.027 (2)0.02192)0.007 (2)0.002 (1)0.006 (1)
C90.045 (3)0.046 (3)0.029 (2)0.004 (2)0.009 (2)0.014 (2)
C100.048 (3)0.056 (3)0.036 (2)0.018 (2)0.001 (2)0.026 (2)
C110.036 (2)0.041 (2)0.033 (2)0.013 (2)0.004 (2)0.021 (2)
C120.030 (2)0.030 (2)0.024 (2)0.006 (2)0.002 (2)0.012 (2)
C130.056 (3)0.045 (3)0.043 (2)0.026 (2)0.009 (2)0.027 (2)
C140.061 (3)0.030 (2)0.044 (2)0.019 (2)0.011 (2)0.016 (2)
C150.045 (2)0.023 (2)0.033 (2)0.006 (2)0.005 (2)0.008 (2)
Geometric parameters (Å, º) top
Cu1—O11.940 (2)C8—C121.437 (5)
Cu1—O4i1.947 (2)C9—C101.344 (6)
Cu1—O1W2.287 (3)C10—C111.441 (6)
Cu1—N12.021 (3)C11—C121.399 (5)
Cu1—N22.029 (3)C11—C131.401 (6)
P1—O11.511 (3)C13—C141.358 (6)
P1—O21.519 (3)C14—C151.400 (6)
P1—O31.564 (3)O1W—H1W10.84 (1)
P1—C11.794 (3)O1W—H1W20.83 (1)
O4—C31.277 (4)O3—H3O0.84 (1)
O5—C31.235 (4)C1—H1A0.97
N1—C41.336 (5)C1—H1B0.97
N1—C81.343 (5)C2—H2A0.97
N2—C151.336 (5)C2—H2B0.97
N2—C121.355 (4)C4—H40.93
C1—C21.519 (5)C5—H50.93
C2—C31.517 (5)C6—H60.93
C4—C51.383 (5)C9—H90.93
C5—C61.356 (6)C10—H100.93
C6—C71.408 (6)C13—H130.93
C7—C81.407 (5)C14—H140.93
C7—C91.432 (6)C15—H150.93
O1—Cu1—O4i93.8 (1)C12—C11—C13116.9 (4)
O1—Cu1—O1W92.6 (1)C12—C11—C10118.3 (4)
O1—Cu1—N190.2 (1)C13—C11—C10124.8 (4)
O1—Cu1—N2169.6 (1)N2—C12—C11123.7 (3)
O4i—Cu1—O1W94.7 (1)N2—C12—C8116.0 (3)
O4i—Cu1—N1167.9 (1)C11—C12—C8120.4 (3)
O4i—Cu1—N293.4 (1)C14—C13—C11119.7 (4)
O1W—Cu1—N196.5 (1)C13—C14—C15120.0 (4)
O1W—Cu1—N294.2 (1)N2—C15—C14122.0 (4)
N1—Cu1—N281.3 (1)Cu1—O1W—H1W195 (3)
O1—P1—O2114.7 (2)Cu1—O1W—H1W294 (3)
O1—P1—O3105.8 (2)H1W1—O1W—H1W2113 (2)
O2—P1—O3111.4 (2)P1—O3—H3O107 (3)
O1—P1—C1109.9 (2)C2—C1—H1A109.0
O2—P1—C1108.4 (2)P1—C1—H1A109.0
O3—P1—C1106.3 (2)C2—C1—H1B109.0
P1—O1—Cu1132.0 (2)P1—C1—H1B109.0
C3—O4—Cu1i111.8 (2)H1A—C1—H1B107.8
C4—N1—C8118.4 (3)C3—C2—H2A108.6
C4—N1—Cu1128.5 (3)C1—C2—H2A108.6
C8—N1—Cu1113.1 (2)C3—C2—H2B108.6
C15—N2—C12117.8 (3)C1—C2—H2B108.6
C15—N2—Cu1129.4 (3)H2A—C2—H2B107.6
C12—N2—Cu1112.8 (2)N1—C4—H4119.0
C2—C1—P1112.8 (2)C5—C4—H4119.0
C3—C2—C1114.5 (3)C6—C5—H5119.9
O5—C3—O4123.2 (3)C4—C5—H5119.9
O5—C3—C2121.9 (3)C5—C6—H6120.1
O4—C3—C2114.9 (3)C7—C6—H6120.1
N1—C4—C5122.0 (4)C10—C9—H9119.2
C6—C5—C4120.2 (4)C7—C9—H9119.2
C5—C6—C7119.7 (3)C9—C10—H10119.3
C8—C7—C6116.4 (4)C11—C10—H10119.3
C8—C7—C9118.5 (4)C14—C13—H13120.2
C6—C7—C9125.1 (3)C11—C13—H13120.2
N1—C8—C7123.3 (3)C13—C14—H14120.0
N1—C8—C12116.8 (3)C15—C14—H14120.0
C7—C8—C12119.9 (3)N2—C15—H15119.0
C10—C9—C7121.5 (4)C14—C15—H15119.0
C9—C10—C11121.4 (4)
O2—P1—O1—Cu142.3 (3)C4—C5—C6—C70.2 (6)
O3—P1—O1—Cu1165.4 (2)C5—C6—C7—C80.3 (6)
C1—P1—O1—Cu180.1 (2)C5—C6—C7—C9178.8 (4)
O4i—Cu1—O1—P169.2 (2)C4—N1—C8—C70.6 (6)
N1—Cu1—O1—P1122.2 (2)Cu1—N1—C8—C7179.8 (3)
N2—Cu1—O1—P1156.8 (5)C4—N1—C8—C12179.3 (3)
O1W—Cu1—O1—P125.7 (2)Cu1—N1—C8—C120.2 (4)
O1—Cu1—N1—C46.0 (3)C6—C7—C8—N10.0 (6)
O4i—Cu1—N1—C4115.4 (5)C9—C7—C8—N1179.1 (4)
N2—Cu1—N1—C4180.0 (3)C6—C7—C8—C12180.0 (3)
O1W—Cu1—N1—C486.7 (3)C9—C7—C8—C120.9 (6)
O1—Cu1—N1—C8175.0 (3)C8—C7—C9—C100.5 (7)
O4i—Cu1—N1—C865.5 (6)C6—C7—C9—C10179.6 (4)
N2—Cu1—N1—C80.9 (3)C7—C9—C10—C110.6 (7)
O1W—Cu1—N1—C892.4 (3)C9—C10—C11—C121.3 (7)
O1—Cu1—N2—C15144.3 (6)C9—C10—C11—C13177.4 (5)
O4i—Cu1—N2—C1510.3 (4)C15—N2—C12—C110.1 (6)
N1—Cu1—N2—C15179.3 (4)Cu1—N2—C12—C11179.2 (3)
O1W—Cu1—N2—C1584.7 (4)C15—N2—C12—C8178.8 (3)
O1—Cu1—N2—C1236.5 (8)Cu1—N2—C12—C81.9 (4)
O4i—Cu1—N2—C12170.6 (3)C13—C11—C12—N21.0 (6)
N1—Cu1—N2—C121.5 (3)C10—C11—C12—N2179.9 (4)
O1W—Cu1—N2—C1294.5 (3)C13—C11—C12—C8177.9 (4)
O1—P1—C1—C255.1 (3)C10—C11—C12—C81.0 (6)
O2—P1—C1—C2178.9 (3)N1—C8—C12—N21.2 (5)
O3—P1—C1—C259.0 (3)C7—C8—C12—N2178.9 (3)
P1—C1—C2—C3172.6 (3)N1—C8—C12—C11179.8 (3)
Cu1i—O4—C3—O53.9 (4)C7—C8—C12—C110.1 (6)
Cu1i—O4—C3—C2176.0 (2)C12—C11—C13—C141.6 (7)
C1—C2—C3—O510.3 (5)C10—C11—C13—C14179.7 (4)
C1—C2—C3—O4169.7 (3)C11—C13—C14—C151.3 (7)
C8—N1—C4—C51.1 (6)C12—N2—C15—C140.3 (6)
Cu1—N1—C4—C5179.9 (3)Cu1—N2—C15—C14179.4 (3)
N1—C4—C5—C60.9 (6)C13—C14—C15—N20.3 (7)
Symmetry code: (i) x+2, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O20.84 (1)1.91 (1)2.732 (4)167 (4)
O1W—H1W2···O4ii0.83 (1)2.19 (3)2.789 (4)129 (4)
O3—H3O···O2iii0.84 (1)1.76 (2)2.569 (4)162 (4)
Symmetry codes: (ii) x1, y, z; (iii) x+1, y+1, z+1.
 

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