Bis­[μ-3-phosphonopropionato(2–)]bis[aqua(1,10-phenanthroline)copper(II)]

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.

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

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)]

Crystal data

[Cu2(C3H5O5P)2(C12H8N2)2(H2O)2]	Z = 1
Mr = 827.60	F(000) = 422
Triclinic, P1	Dx = 1.706 Mg m^−3
a = 7.948 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.384 (2) Å	Cell parameters from 1568 reflections
c = 11.625 (2) Å	θ = 2.8–25.7°
α = 111.707 (2)°	µ = 1.49 mm^−1
β = 96.514 (2)°	T = 298 K
γ = 109.965 (2)°	Block, blue
V = 805.6 (2) Å^3	0.28 × 0.24 × 0.22 mm

Data collection

Bruker APEX area-detector diffractometer	3338 independent reflections
Radiation source: fine-focus sealed tube	2651 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
φ and ω scans	θmax = 27.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→9
Tmin = 0.539, Tmax = 0.735	k = −13→11
4524 measured reflections	l = −13→14

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.048	Hydrogen site location: geom and difmap
wR(F^2) = 0.133	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0715P)^2] where P = (Fo^2 + 2Fc^2)/3
3338 reflections	(Δ/σ)max = 0.001
235 parameters	Δρmax = 0.74 e Å^−3
4 restraints	Δρmin = −0.43 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.51748 (6)	0.81219 (5)	0.25798 (4)	0.02660 (17)
P1	0.5995 (1)	0.6427 (1)	0.4190 (1)	0.0263 (2)
O1	0.6025 (3)	0.6794 (3)	0.3049 (2)	0.032 (1)
O2	0.4198 (3)	0.6188 (3)	0.4588 (3)	0.035 (1)
O3	0.6397 (4)	0.4972 (3)	0.3813 (3)	0.036 (1)
O1W	0.3021 (4)	0.7936 (3)	0.3727 (2)	0.034 (1)
O4	1.2899 (3)	1.0020 (3)	0.6031 (2)	0.032 (1)
O5	1.1202 (4)	1.0273 (3)	0.7411 (2)	0.040 (1)
N1	0.3486 (4)	0.6337 (3)	0.0898 (3)	0.028 (1)
N2	0.4262 (4)	0.9266 (3)	0.1759 (3)	0.030 (1)
C1	0.7887 (5)	0.7916 (4)	0.5552 (3)	0.030 (1)
C2	0.9767 (5)	0.8229 (4)	0.5267 (4)	0.033 (1)
C3	1.1375 (5)	0.9609 (4)	0.6334 (3)	0.029 (1)
C4	0.3132 (5)	0.4865 (4)	0.0500 (4)	0.034 (1)
C5	0.1935 (5)	0.3763 (4)	−0.0689 (4)	0.038 (1)
C6	0.1058 (5)	0.4157 (4)	−0.1486 (4)	0.039 (1)
C7	0.1375 (5)	0.5694 (4)	−0.1100 (3)	0.035 (1)
C8	0.2622 (5)	0.6742 (4)	0.0120 (3)	0.028 (1)
C9	0.0510 (6)	0.6251 (5)	−0.1840 (4)	0.047 (1)
C10	0.0878 (6)	0.7739 (5)	−0.1399 (4)	0.047 (1)
C11	0.2173 (5)	0.8847 (5)	−0.0165 (4)	0.037 (1)
C12	0.3021 (5)	0.8334 (4)	0.0586 (3)	0.031 (1)
C13	0.2683 (6)	1.0421 (5)	0.0338 (4)	0.045 (1)
C14	0.3913 (6)	1.1359 (5)	0.1519 (4)	0.045 (1)
C15	0.4694 (6)	1.0757 (4)	0.2216 (4)	0.038 (1)
H1W1	0.321 (5)	0.729 (3)	0.394 (3)	0.041*
H1W2	0.360 (5)	0.883 (2)	0.429 (3)	0.041*
H3O	0.641 (6)	0.476 (5)	0.445 (3)	0.043*
H1A	0.7687	0.8842	0.5821	0.036*
H1B	0.7898	0.7635	0.6260	0.036*
H2A	1.0028	0.7340	0.5102	0.039*
H2B	0.9694	0.8373	0.4487	0.039*
H4	0.3708	0.4572	0.1038	0.041*
H5	0.1731	0.2749	−0.0943	0.045*
H6	0.0251	0.3415	−0.2284	0.047*
H9	−0.0325	0.5568	−0.2644	0.056*
H10	0.0284	0.8061	−0.1902	0.056*
H13	0.2181	1.0821	−0.0134	0.054*
H14	0.4237	1.2402	0.1864	0.054*
H15	0.5539	1.1414	0.3021	0.046*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0262 (3)	0.0220 (3)	0.0210 (2)	0.0037 (2)	−0.0006 (2)	0.0064 (2)
P1	0.0240 (5)	0.0244 (5)	0.0255 (5)	0.0054 (4)	0.0036 (4)	0.0110 (4)
O1	0.033 (1)	0.032 (1)	0.030 (1)	0.012 (1)	0.005 (1)	0.014 (1)
O2	0.025 (1)	0.041 (2)	0.047 (2)	0.011 (1)	0.012 (1)	0.027 (1)
O3	0.041 (2)	0.028 (1)	0.039 (2)	0.013 (1)	0.012 (1)	0.017 (1)
O4	0.024 (1)	0.028 (1)	0.028 (1)	0.003 (1)	0.000 (1)	0.006 (1)
O5	0.047 (2)	0.031 (2)	0.026 (1)	0.007 (1)	0.005 (1)	0.006 (1)
O1W	0.031 (1)	0.035 (2)	0.032 (1)	0.012 (1)	0.008 (1)	0.012 (1)
N1	0.026 (2)	0.025 (2)	0.025 (2)	0.006 (1)	−0.001 (1)	0.007 (1)
N2	0.032 (2)	0.024 (2)	0.025 (2)	0.008 (1)	−0.001 (1)	0.007 (1)
C1	0.027 (2)	0.033 (2)	0.022 (2)	0.007 (2)	0.006 (2)	0.008 (2)
C2	0.028 (2)	0.027 (2)	0.027 (2)	0.003 (2)	0.002 (2)	0.005 (2)
C3	0.031 (2)	0.022 (2)	0.027 (2)	0.008 (2)	−0.001 (2)	0.011 (2)
C4	0.037 (2)	0.025 (2)	0.032 (2)	0.010 (2)	0.005 (2)	0.008 (2)
C5	0.036 (2)	0.025 (2)	0.036 (2)	0.007 (2)	0.008 (2)	0.002 (2)
C6	0.035 (2)	0.034 (2)	0.026 (2)	0.003 (2)	0.002 (2)	0.001 (2)
C7	0.030 (2)	0.038 (2)	0.021 (2)	0.004 (2)	0.002 (2)	0.007 (2)
C8	0.027 (2)	0.027 (2)	0.02192)	0.007 (2)	0.002 (1)	0.006 (1)
C9	0.045 (3)	0.046 (3)	0.029 (2)	0.004 (2)	−0.009 (2)	0.014 (2)
C10	0.048 (3)	0.056 (3)	0.036 (2)	0.018 (2)	−0.001 (2)	0.026 (2)
C11	0.036 (2)	0.041 (2)	0.033 (2)	0.013 (2)	0.004 (2)	0.021 (2)
C12	0.030 (2)	0.030 (2)	0.024 (2)	0.006 (2)	0.002 (2)	0.012 (2)
C13	0.056 (3)	0.045 (3)	0.043 (2)	0.026 (2)	0.009 (2)	0.027 (2)
C14	0.061 (3)	0.030 (2)	0.044 (2)	0.019 (2)	0.011 (2)	0.016 (2)
C15	0.045 (2)	0.023 (2)	0.033 (2)	0.006 (2)	0.005 (2)	0.008 (2)

Geometric parameters (Å, º)

Cu1—O1	1.940 (2)	C8—C12	1.437 (5)
Cu1—O4^i	1.947 (2)	C9—C10	1.344 (6)
Cu1—O1W	2.287 (3)	C10—C11	1.441 (6)
Cu1—N1	2.021 (3)	C11—C12	1.399 (5)
Cu1—N2	2.029 (3)	C11—C13	1.401 (6)
P1—O1	1.511 (3)	C13—C14	1.358 (6)
P1—O2	1.519 (3)	C14—C15	1.400 (6)
P1—O3	1.564 (3)	O1W—H1W1	0.84 (1)
P1—C1	1.794 (3)	O1W—H1W2	0.83 (1)
O4—C3	1.277 (4)	O3—H3O	0.84 (1)
O5—C3	1.235 (4)	C1—H1A	0.97
N1—C4	1.336 (5)	C1—H1B	0.97
N1—C8	1.343 (5)	C2—H2A	0.97
N2—C15	1.336 (5)	C2—H2B	0.97
N2—C12	1.355 (4)	C4—H4	0.93
C1—C2	1.519 (5)	C5—H5	0.93
C2—C3	1.517 (5)	C6—H6	0.93
C4—C5	1.383 (5)	C9—H9	0.93
C5—C6	1.356 (6)	C10—H10	0.93
C6—C7	1.408 (6)	C13—H13	0.93
C7—C8	1.407 (5)	C14—H14	0.93
C7—C9	1.432 (6)	C15—H15	0.93
O1—Cu1—O4^i	93.8 (1)	C12—C11—C13	116.9 (4)
O1—Cu1—O1W	92.6 (1)	C12—C11—C10	118.3 (4)
O1—Cu1—N1	90.2 (1)	C13—C11—C10	124.8 (4)
O1—Cu1—N2	169.6 (1)	N2—C12—C11	123.7 (3)
O4^i—Cu1—O1W	94.7 (1)	N2—C12—C8	116.0 (3)
O4^i—Cu1—N1	167.9 (1)	C11—C12—C8	120.4 (3)
O4^i—Cu1—N2	93.4 (1)	C14—C13—C11	119.7 (4)
O1W—Cu1—N1	96.5 (1)	C13—C14—C15	120.0 (4)
O1W—Cu1—N2	94.2 (1)	N2—C15—C14	122.0 (4)
N1—Cu1—N2	81.3 (1)	Cu1—O1W—H1W1	95 (3)
O1—P1—O2	114.7 (2)	Cu1—O1W—H1W2	94 (3)
O1—P1—O3	105.8 (2)	H1W1—O1W—H1W2	113 (2)
O2—P1—O3	111.4 (2)	P1—O3—H3O	107 (3)
O1—P1—C1	109.9 (2)	C2—C1—H1A	109.0
O2—P1—C1	108.4 (2)	P1—C1—H1A	109.0
O3—P1—C1	106.3 (2)	C2—C1—H1B	109.0
P1—O1—Cu1	132.0 (2)	P1—C1—H1B	109.0
C3—O4—Cu1^i	111.8 (2)	H1A—C1—H1B	107.8
C4—N1—C8	118.4 (3)	C3—C2—H2A	108.6
C4—N1—Cu1	128.5 (3)	C1—C2—H2A	108.6
C8—N1—Cu1	113.1 (2)	C3—C2—H2B	108.6
C15—N2—C12	117.8 (3)	C1—C2—H2B	108.6
C15—N2—Cu1	129.4 (3)	H2A—C2—H2B	107.6
C12—N2—Cu1	112.8 (2)	N1—C4—H4	119.0
C2—C1—P1	112.8 (2)	C5—C4—H4	119.0
C3—C2—C1	114.5 (3)	C6—C5—H5	119.9
O5—C3—O4	123.2 (3)	C4—C5—H5	119.9
O5—C3—C2	121.9 (3)	C5—C6—H6	120.1
O4—C3—C2	114.9 (3)	C7—C6—H6	120.1
N1—C4—C5	122.0 (4)	C10—C9—H9	119.2
C6—C5—C4	120.2 (4)	C7—C9—H9	119.2
C5—C6—C7	119.7 (3)	C9—C10—H10	119.3
C8—C7—C6	116.4 (4)	C11—C10—H10	119.3
C8—C7—C9	118.5 (4)	C14—C13—H13	120.2
C6—C7—C9	125.1 (3)	C11—C13—H13	120.2
N1—C8—C7	123.3 (3)	C13—C14—H14	120.0
N1—C8—C12	116.8 (3)	C15—C14—H14	120.0
C7—C8—C12	119.9 (3)	N2—C15—H15	119.0
C10—C9—C7	121.5 (4)	C14—C15—H15	119.0
C9—C10—C11	121.4 (4)
O2—P1—O1—Cu1	42.3 (3)	C4—C5—C6—C7	0.2 (6)
O3—P1—O1—Cu1	165.4 (2)	C5—C6—C7—C8	0.3 (6)
C1—P1—O1—Cu1	−80.1 (2)	C5—C6—C7—C9	−178.8 (4)
O4^i—Cu1—O1—P1	69.2 (2)	C4—N1—C8—C7	−0.6 (6)
N1—Cu1—O1—P1	−122.2 (2)	Cu1—N1—C8—C7	−179.8 (3)
N2—Cu1—O1—P1	−156.8 (5)	C4—N1—C8—C12	179.3 (3)
O1W—Cu1—O1—P1	−25.7 (2)	Cu1—N1—C8—C12	0.2 (4)
O1—Cu1—N1—C4	6.0 (3)	C6—C7—C8—N1	0.0 (6)
O4^i—Cu1—N1—C4	115.4 (5)	C9—C7—C8—N1	179.1 (4)
N2—Cu1—N1—C4	−180.0 (3)	C6—C7—C8—C12	−180.0 (3)
O1W—Cu1—N1—C4	−86.7 (3)	C9—C7—C8—C12	−0.9 (6)
O1—Cu1—N1—C8	−175.0 (3)	C8—C7—C9—C10	0.5 (7)
O4^i—Cu1—N1—C8	−65.5 (6)	C6—C7—C9—C10	179.6 (4)
N2—Cu1—N1—C8	−0.9 (3)	C7—C9—C10—C11	0.6 (7)
O1W—Cu1—N1—C8	92.4 (3)	C9—C10—C11—C12	−1.3 (7)
O1—Cu1—N2—C15	−144.3 (6)	C9—C10—C11—C13	177.4 (5)
O4^i—Cu1—N2—C15	−10.3 (4)	C15—N2—C12—C11	−0.1 (6)
N1—Cu1—N2—C15	−179.3 (4)	Cu1—N2—C12—C11	179.2 (3)
O1W—Cu1—N2—C15	84.7 (4)	C15—N2—C12—C8	178.8 (3)
O1—Cu1—N2—C12	36.5 (8)	Cu1—N2—C12—C8	−1.9 (4)
O4^i—Cu1—N2—C12	170.6 (3)	C13—C11—C12—N2	1.0 (6)
N1—Cu1—N2—C12	1.5 (3)	C10—C11—C12—N2	179.9 (4)
O1W—Cu1—N2—C12	−94.5 (3)	C13—C11—C12—C8	−177.9 (4)
O1—P1—C1—C2	−55.1 (3)	C10—C11—C12—C8	1.0 (6)
O2—P1—C1—C2	178.9 (3)	N1—C8—C12—N2	1.2 (5)
O3—P1—C1—C2	59.0 (3)	C7—C8—C12—N2	−178.9 (3)
P1—C1—C2—C3	172.6 (3)	N1—C8—C12—C11	−179.8 (3)
Cu1^i—O4—C3—O5	−3.9 (4)	C7—C8—C12—C11	0.1 (6)
Cu1^i—O4—C3—C2	176.0 (2)	C12—C11—C13—C14	−1.6 (7)
C1—C2—C3—O5	10.3 (5)	C10—C11—C13—C14	179.7 (4)
C1—C2—C3—O4	−169.7 (3)	C11—C13—C14—C15	1.3 (7)
C8—N1—C4—C5	1.1 (6)	C12—N2—C15—C14	−0.3 (6)
Cu1—N1—C4—C5	−179.9 (3)	Cu1—N2—C15—C14	−179.4 (3)
N1—C4—C5—C6	−0.9 (6)	C13—C14—C15—N2	−0.3 (7)

Symmetry code: (i) −x+2, −y+2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O2	0.84 (1)	1.91 (1)	2.732 (4)	167 (4)
O1W—H1W2···O4^ii	0.83 (1)	2.19 (3)	2.789 (4)	129 (4)
O3—H3O···O2^iii	0.84 (1)	1.76 (2)	2.569 (4)	162 (4)

Symmetry codes: (ii) x−1, y, z; (iii) −x+1, −y+1, −z+1.