catena-Poly­[bis[aqua­copper(I)-μ-4,4′-bi­pyridine-κ²N:N′] terephthalate dihydrate]

The 4,4′-bi­pyridine spacer in the crystal structure of the title compound, {[Cu(C₁₀H₈N₂)₂(H₂O)]₂(C₈H₄O₄)·2H₂O}_n, links the water-coordinated Cu^I atoms into a linear chain in which the metal atom exists in a T-shaped environment [N—Cu—N = 156.6 (1)°]. Interacting through the coordinated water mol­ecules, the chains connect with the centrosymmetric terephthalate dianions and uncoordinated water mol­ecules to form a three-dimensional network structure.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.042
• wR factor = 0.113
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.468     0.706
            Tmin' and Tmax expected:      0.558     0.688
            RR' =      0.816
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.80
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.61
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4
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(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W1    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(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H3#     1.555   1.555

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   5 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; 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.

catena-Poly[bis[aquacopper(I)-µ-4,4'-bipyridine-κ²N:N'] terephthalate dihydrate]

Crystal data

[Cu(C10H8N2)2(H2O)]2(C8H4O4)·2H2O	F(000) = 692
Mr = 675.62	Dx = 1.655 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2203 reflections
a = 9.4575 (8) Å	θ = 2.3–27.4°
b = 21.398 (2) Å	µ = 1.63 mm^−1
c = 7.1568 (6) Å	T = 295 K
β = 110.639 (1)°	Block, blue
V = 1355.4 (2) Å^3	0.35 × 0.26 × 0.23 mm
Z = 2

Data collection

Bruker APEX area-detector diffractometer	3062 independent reflections
Radiation source: fine-focus sealed tube	2442 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
φ and ω scans	θmax = 27.5°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −11→12
Tmin = 0.468, Tmax = 0.706	k = −18→27
8085 measured reflections	l = −9→8

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)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.113	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0639P)^2 + 0.208P] where P = (Fo^2 + 2Fc^2)/3
3062 reflections	(Δ/σ)max = 0.001
206 parameters	Δρmax = 0.38 e Å^−3
4 restraints	Δρmin = −0.32 e Å^−3

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

	x	y	z	Uiso*/Ueq
Cu1	0.88949 (4)	0.83021 (1)	0.76404 (5)	0.0394 (2)
O1	0.4665 (2)	0.9004 (1)	0.3968 (3)	0.0444 (5)
O2	0.4039 (3)	0.8427 (1)	0.1232 (4)	0.0710 (7)
O1w	0.6446 (2)	0.8286 (1)	0.6875 (4)	0.0535 (6)
O2w	0.4243 (3)	0.7749 (1)	0.7933 (4)	0.0699 (7)
N1	0.9319 (2)	0.7426 (1)	0.7868 (3)	0.0349 (5)
N2	1.0698 (2)	0.4172 (1)	0.7547 (3)	0.0318 (4)
C1	1.0714 (3)	0.7191 (1)	0.8628 (5)	0.0491 (8)
C2	1.1033 (3)	0.6563 (1)	0.8618 (5)	0.0487 (8)
C3	0.9869 (2)	0.6137 (1)	0.7809 (3)	0.0282 (5)
C4	0.8437 (3)	0.6384 (1)	0.7059 (5)	0.0529 (8)
C5	0.8201 (3)	0.7013 (1)	0.7116 (5)	0.0533 (8)
C6	1.1820 (3)	0.4577 (1)	0.8415 (4)	0.0385 (6)
C7	1.1597 (3)	0.5209 (1)	0.8546 (4)	0.0346 (6)
C8	1.0157 (3)	0.5458 (1)	0.7744 (3)	0.0275 (5)
C9	0.8989 (3)	0.5033 (1)	0.6865 (4)	0.0357 (6)
C10	0.9301 (3)	0.4409 (1)	0.6793 (4)	0.0373 (6)
C11	0.4461 (3)	0.8923 (1)	0.2167 (4)	0.0372 (6)
C12	0.4735 (2)	0.9481 (1)	0.1024 (3)	0.0292 (5)
C13	0.5031 (3)	1.0065 (1)	0.1934 (4)	0.0312 (5)
C14	0.5299 (3)	1.0578 (1)	0.0927 (4)	0.0332 (5)
H1w1	0.584 (3)	0.844 (1)	0.582 (3)	0.04 (1)*
H1w2	0.593 (3)	0.814 (2)	0.750 (4)	0.05 (1)*
H2w1	0.423 (5)	0.782 (2)	0.909 (3)	0.09 (1)*
H2w2	0.425 (4)	0.736 (1)	0.784 (5)	0.05 (1)*
H1	1.1513	0.7466	0.9194	0.059*
H2	1.2028	0.6425	0.9153	0.058*
H4	0.7615	0.6119	0.6505	0.063*
H5	0.7214	0.7161	0.6605	0.064*
H6	1.2800	0.4422	0.8958	0.046*
H7	1.2415	0.5469	0.9172	0.042*
H9	0.7996	0.5174	0.6326	0.043*
H10	0.8503	0.4137	0.6191	0.045*
H13	0.5048	1.0112	0.3234	0.037*
H14	0.5504	1.0964	0.1560	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0460 (2)	0.0180 (2)	0.0513 (2)	0.00002 (12)	0.01356 (17)	0.00079 (12)
O1	0.048 (1)	0.043 (1)	0.041 (1)	0.0056 (8)	0.0144 (9)	0.012 (1)
O2	0.123 (2)	0.033 (1)	0.068 (2)	−0.0126 (12)	0.0481 (16)	0.001 (1)
O1w	0.036 (1)	0.050 (1)	0.071 (2)	0.006 (1)	0.014 (1)	0.026 (1)
O2w	0.11 (1)	0.042 (1)	0.081 (2)	−0.016 (1)	0.056 (2)	−0.009 (1)
N1	0.035 (1)	0.020 (1)	0.049 (1)	0.000 (1)	0.013 (1)	0.000 (1)
N2	0.033 (1)	0.019 (1)	0.043 (1)	0.001 (1)	0.014 (1)	0.001 (1)
C1	0.033 (1)	0.027 (1)	0.080 (2)	−0.005 (1)	0.011 (1)	−0.009 (1)
C2	0.027 (1)	0.027 (1)	0.081 (2)	0.002 (1)	0.006 (1)	−0.006 (1)
C3	0.028 (1)	0.022 (1)	0.035 (1)	0.001 (1)	0.011 (1)	0.002 (1)
C4	0.027 (1)	0.024 (1)	0.092 (2)	0.000 (1)	0.002 (1)	−0.010 (1)
C5	0.029 (1)	0.026 (1)	0.089 (2)	0.004 (1)	0.002 (1)	−0.002 (1)
C6	0.029 (1)	0.025 (1)	0.055 (2)	0.003 (1)	0.006 (1)	0.003 (1)
C7	0.028 (1)	0.022 (1)	0.048 (2)	−0.001 (1)	0.006 (1)	−0.001 (1)
C8	0.029 (1)	0.021 (1)	0.033 (1)	0.001 (1)	0.012 (1)	0.001 (1)
C9	0.025 (1)	0.024 (1)	0.053 (2)	0.001 (1)	0.009 (1)	−0.003 (1)
C10	0.030 (1)	0.025 (1)	0.053 (2)	−0.006 (1)	0.010 (1)	−0.005 (1)
C11	0.036 (1)	0.030 (1)	0.046 (2)	0.007 (1)	0.015 (1)	0.006 (1)
C12	0.023 (1)	0.028 (1)	0.035 (1)	0.007 (1)	0.009 (1)	0.007 (1)
C13	0.027 (1)	0.036 (1)	0.031 (1)	0.006 (1)	0.010 (1)	0.002 (1)
C14	0.030 (1)	0.028 (1)	0.040 (1)	0.003 (1)	0.010 (1)	−0.003 (1)

Geometric parameters (Å, º)

Cu1—O1w	2.185 (2)	C12—C14^ii	1.391 (3)
Cu1—N1	1.912 (2)	C12—C13	1.391 (3)
Cu1—N2^i	1.915 (2)	C13—C14	1.383 (3)
O1—C11	1.246 (3)	C14—C12^ii	1.391 (3)
O2—C11	1.244 (3)	O1w—H1w1	0.84 (1)
N1—C1	1.336 (3)	O1w—H1w2	0.83 (1)
N1—C5	1.337 (3)	O2w—H2w1	0.85 (1)
N2—C10	1.338 (3)	O2w—H2w2	0.84 (1)
N2—C6	1.340 (3)	C1—H1	0.93
C1—C2	1.377 (3)	C2—H2	0.93
C2—C3	1.390 (3)	C4—H4	0.93
C3—C4	1.375 (3)	C5—H5	0.93
C3—C8	1.482 (3)	C6—H6	0.93
C4—C5	1.367 (4)	C7—H7	0.93
C6—C7	1.377 (3)	C9—H9	0.93
C7—C8	1.385 (3)	C10—H10	0.93
C8—C9	1.397 (3)	C13—H13	0.93
C9—C10	1.374 (3)	C14—H14	0.93
C11—C12	1.521 (3)
O1w—Cu1—N1	100.3 (1)	C13—C12—C11	119.9 (2)
O1w—Cu1—N2^i	102.7 (1)	C14—C13—C12	120.8 (2)
N1—Cu1—N2^i	156.6 (1)	C13—C14—C12^ii	120.5 (2)
C1—N1—C5	116.3 (2)	Cu1—O1w—H1w1	123 (2)
C1—N1—Cu1	123.4 (2)	Cu1—O1w—H1w2	130 (2)
C5—N1—Cu1	120.1 (2)	H1w1—O1w—H1w2	107 (3)
C10—N2—C6	116.8 (2)	H2w1—O2w—H2w2	105 (3)
C10—N2—Cu1^iii	122.3 (2)	N1—C1—H1	118.3
C6—N2—Cu1^iii	120.9 (2)	C2—C1—H1	118.3
N1—C1—C2	123.5 (2)	C1—C2—H2	120.0
C1—C2—C3	120.0 (2)	C3—C2—H2	120.0
C4—C3—C2	115.9 (2)	C5—C4—H4	119.5
C4—C3—C8	122.1 (2)	C3—C4—H4	119.5
C2—C3—C8	122.0 (2)	N1—C5—H5	118.4
C5—C4—C3	121.1 (2)	C4—C5—H5	118.4
N1—C5—C4	123.3 (2)	N2—C6—H6	118.3
N2—C6—C7	123.4 (2)	C7—C6—H6	118.3
C6—C7—C8	120.1 (2)	C6—C7—H7	120.0
C7—C8—C9	116.3 (2)	C8—C7—H7	120.0
C7—C8—C3	121.9 (2)	C10—C9—H9	119.9
C9—C8—C3	121.8 (2)	C8—C9—H9	119.9
C10—C9—C8	120.2 (2)	N2—C10—H10	118.4
N2—C10—C9	123.2 (2)	C9—C10—H10	118.4
O2—C11—O1	125.4 (3)	C14—C13—H13	119.6
O2—C11—C12	117.7 (2)	C12—C13—H13	119.6
O1—C11—C12	117.0 (2)	C13—C14—H14	119.7
C14^ii—C12—C13	118.7 (2)	C12^ii—C14—H14	119.7
C14^ii—C12—C11	121.4 (2)
N2^i—Cu1—N1—C1	22.9 (4)	C6—C7—C8—C3	−178.6 (2)
O1w—Cu1—N1—C1	−169.1 (2)	C4—C3—C8—C7	−178.4 (3)
N2^i—Cu1—N1—C5	−152.2 (2)	C2—C3—C8—C7	2.1 (4)
O1w—Cu1—N1—C5	15.9 (3)	C4—C3—C8—C9	1.8 (4)
C5—N1—C1—C2	1.7 (5)	C2—C3—C8—C9	−177.7 (3)
Cu1—N1—C1—C2	−173.5 (3)	C7—C8—C9—C10	−1.2 (4)
N1—C1—C2—C3	−0.8 (5)	C3—C8—C9—C10	178.6 (2)
C1—C2—C3—C4	−0.2 (5)	C6—N2—C10—C9	0.4 (4)
C1—C2—C3—C8	179.3 (3)	Cu1^iii—N2—C10—C9	−178.2 (2)
C2—C3—C4—C5	0.3 (5)	C8—C9—C10—N2	0.4 (4)
C8—C3—C4—C5	−179.3 (3)	O2—C11—C12—C14^ii	−7.9 (4)
C1—N1—C5—C4	−1.6 (5)	O1—C11—C12—C14^ii	172.9 (2)
Cu1—N1—C5—C4	173.8 (3)	O2—C11—C12—C13	172.3 (3)
C3—C4—C5—N1	0.7 (5)	O1—C11—C12—C13	−7.0 (3)
C10—N2—C6—C7	−0.4 (4)	C14^ii—C12—C13—C14	−0.6 (4)
Cu1^iii—N2—C6—C7	178.3 (2)	C11—C12—C13—C14	179.3 (2)
N2—C6—C7—C8	−0.4 (4)	C12—C13—C14—C12^ii	0.6 (4)
C6—C7—C8—C9	1.2 (4)

Symmetry codes: (i) −x+2, y+1/2, −z+3/2; (ii) −x+1, −y+2, −z; (iii) −x+2, y−1/2, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O1	0.84 (1)	1.85 (1)	2.657 (3)	162 (3)
O1w—H1w2···O2w	0.83 (1)	1.92 (2)	2.710 (3)	159 (3)
O2w—H2w1···O2^iv	0.85 (1)	2.07 (2)	2.834 (4)	151 (4)
O2w—H2w2···O2^v	0.84 (1)	2.00 (2)	2.772 (3)	151 (3)

Symmetry codes: (iv) x, y, z+1; (v) x, −y+3/2, z+1/2.