catena-Poly[[[(pyridine-κN)copper(II)]-μ-N-(3-carboxy­salicylidene)glycinato-κ⁴N,O,O′:O′] monohydrate]

In the polymeric title compound, {[Cu(C₁₀H₇NO₅)(C₅H₅N)]·H₂O}_n, the Cu atom adopts square-based pyramidal coordination involving the tridentate N,O,O′-chelated dianionic ligand, a pyridine N atom and an apical, bridging, carboxyl­ate O atom from an adjacent ligand. This results in helical chains propagating along the b axis of the monoclinic unit cell.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.041
• wR factor = 0.095
• Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.74 Ratio
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O1W
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          5
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.854(10) ......       3.00 su-Ra
              O2   -H2      1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2   -H2      1.555   1.555

Alert level G
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
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.

catena-Poly[[(pyridine-κN)copper(II)]-µ-N-3- carboxysalicylideneglycinato- κ⁴N,O,O':O') hydrate]

Crystal data

[Cu(C5H5N)(C10H7NO5)]·H2O	F(000) = 780
Mr = 381.82	Dx = 1.688 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 710 reflections
a = 10.669 (1) Å	θ = 3.3–23.3°
b = 7.340 (1) Å	µ = 1.49 mm^−1
c = 19.851 (2) Å	T = 293 K
β = 104.819 (5)°	Block, green
V = 1502.8 (3) Å^3	0.20 × 0.15 × 0.10 mm
Z = 4

Data collection

Bruker SMART area-detector diffractometer	3298 independent reflections
Radiation source: fine-focus sealed tube	2355 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.042
φ and ω scans	θmax = 27.2°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −13→11
Tmin = 0.755, Tmax = 0.865	k = −8→9
7250 measured reflections	l = −25→25

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.095	H atoms treated by a mixture of independent and constrained refinement
S = 0.90	w = 1/[σ^2(Fo^2) + (0.0475P)^2] where P = (Fo^2 + 2Fc^2)/3
3298 reflections	(Δ/σ)max = 0.001
236 parameters	Δρmax = 0.38 e Å^−3
7 restraints	Δρmin = −0.30 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.57399 (3)	0.59218 (5)	0.670989 (17)	0.03724 (13)
O1	0.45198 (19)	0.6895 (3)	0.58779 (9)	0.0430 (5)
O2	0.2225 (2)	0.7800 (4)	0.54397 (13)	0.0737 (8)
H2	0.2958 (18)	0.746 (5)	0.5695 (15)	0.067 (12)*
O3	0.1476 (3)	0.8646 (6)	0.43600 (15)	0.1178 (14)
O4	0.69983 (19)	0.4395 (3)	0.73826 (10)	0.0436 (5)
O5	0.90706 (19)	0.3502 (3)	0.76554 (10)	0.0455 (5)
O1W	−0.0707 (7)	0.7722 (18)	0.4799 (5)	0.138 (2)	0.50
H1W1	0.002 (5)	0.754 (17)	0.470 (5)	0.166*	0.50
H1W2	−0.056 (10)	0.814 (18)	0.521 (3)	0.166*	0.50
O1W'	−0.0593 (7)	0.6017 (17)	0.4661 (6)	0.138 (2)	0.50
H1W3	−0.002 (8)	0.637 (16)	0.445 (5)	0.166*	0.50
H1W4	−0.021 (10)	0.548 (19)	0.504 (4)	0.166*	0.50
N1	0.7171 (2)	0.6212 (3)	0.62814 (12)	0.0397 (6)
N2	0.4316 (2)	0.5210 (3)	0.71570 (12)	0.0382 (6)
C1	0.2396 (4)	0.8164 (6)	0.48181 (18)	0.0654 (10)
C2	0.3703 (3)	0.7972 (4)	0.47227 (15)	0.0442 (7)
C3	0.3913 (4)	0.8449 (4)	0.40839 (15)	0.0518 (8)
H3	0.3219	0.8848	0.3729	0.062*
C4	0.5110 (4)	0.8346 (4)	0.39644 (16)	0.0528 (9)
H4	0.5230	0.8658	0.3531	0.063*
C5	0.6143 (3)	0.7775 (4)	0.44927 (15)	0.0497 (8)
H5	0.6964	0.7720	0.4413	0.060*
C6	0.5984 (3)	0.7277 (4)	0.51441 (14)	0.0411 (7)
C7	0.4744 (3)	0.7357 (4)	0.52715 (14)	0.0370 (7)
C8	0.7123 (3)	0.6703 (4)	0.56577 (15)	0.0443 (7)
H8	0.7897	0.6686	0.5524	0.053*
C9	0.8402 (3)	0.5637 (4)	0.67451 (16)	0.0475 (8)
H9A	0.8888	0.6696	0.6959	0.057*
H9B	0.8913	0.4997	0.6480	0.057*
C10	0.8146 (3)	0.4394 (4)	0.73058 (15)	0.0386 (7)
C11	0.3103 (3)	0.4825 (4)	0.68086 (17)	0.0460 (7)
H11	0.2893	0.4840	0.6324	0.055*
C12	0.2146 (3)	0.4406 (4)	0.7136 (2)	0.0566 (9)
H12	0.1307	0.4157	0.6876	0.068*
C13	0.2442 (3)	0.4361 (4)	0.7848 (2)	0.0597 (10)
H13	0.1812	0.4080	0.8079	0.072*
C14	0.3689 (3)	0.4738 (5)	0.82131 (19)	0.0570 (9)
H14	0.3920	0.4705	0.8698	0.068*
C15	0.4591 (3)	0.5164 (5)	0.78551 (16)	0.0459 (7)
H15	0.5431	0.5433	0.8108	0.055*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0334 (2)	0.0443 (2)	0.0346 (2)	0.00210 (16)	0.00957 (14)	0.00349 (16)
O1	0.0418 (12)	0.0522 (13)	0.0345 (10)	0.0023 (10)	0.0091 (9)	0.0033 (9)
O2	0.0472 (15)	0.119 (2)	0.0530 (15)	0.0159 (15)	0.0098 (13)	0.0206 (15)
O3	0.0536 (18)	0.224 (4)	0.0670 (18)	0.020 (2)	−0.0013 (15)	0.055 (2)
O4	0.0363 (11)	0.0555 (14)	0.0403 (11)	0.0050 (9)	0.0119 (9)	0.0113 (9)
O5	0.0403 (12)	0.0455 (13)	0.0485 (12)	0.0079 (9)	0.0075 (10)	0.0085 (10)
O1W	0.087 (3)	0.162 (7)	0.168 (6)	−0.014 (5)	0.039 (3)	0.013 (7)
O1W'	0.087 (3)	0.162 (7)	0.168 (6)	−0.014 (5)	0.039 (3)	0.013 (7)
N1	0.0381 (14)	0.0420 (15)	0.0412 (14)	0.0051 (11)	0.0145 (11)	0.0070 (11)
N2	0.0340 (13)	0.0387 (14)	0.0425 (14)	−0.0002 (11)	0.0109 (11)	−0.0003 (11)
C1	0.052 (2)	0.089 (3)	0.048 (2)	0.000 (2)	0.0011 (18)	0.010 (2)
C2	0.0479 (18)	0.0426 (18)	0.0387 (16)	−0.0022 (14)	0.0050 (14)	−0.0034 (14)
C3	0.069 (2)	0.0456 (19)	0.0335 (16)	0.0014 (17)	0.0003 (16)	0.0021 (14)
C4	0.078 (2)	0.047 (2)	0.0359 (17)	0.0063 (17)	0.0204 (17)	0.0043 (14)
C5	0.068 (2)	0.0398 (18)	0.0467 (18)	0.0062 (16)	0.0255 (17)	0.0028 (15)
C6	0.057 (2)	0.0314 (16)	0.0366 (15)	0.0048 (13)	0.0156 (14)	0.0015 (13)
C7	0.0503 (18)	0.0288 (15)	0.0315 (14)	−0.0031 (13)	0.0097 (13)	−0.0042 (12)
C8	0.0492 (18)	0.0408 (18)	0.0493 (18)	0.0040 (14)	0.0243 (15)	0.0036 (14)
C9	0.0378 (17)	0.059 (2)	0.0474 (18)	0.0081 (14)	0.0136 (14)	0.0118 (15)
C10	0.0431 (17)	0.0359 (17)	0.0366 (15)	−0.0002 (13)	0.0101 (13)	−0.0054 (12)
C11	0.0444 (18)	0.0411 (18)	0.0516 (19)	−0.0009 (15)	0.0106 (15)	−0.0025 (15)
C12	0.0343 (18)	0.047 (2)	0.089 (3)	−0.0048 (14)	0.0166 (18)	−0.0016 (18)
C13	0.056 (2)	0.049 (2)	0.086 (3)	−0.0008 (16)	0.041 (2)	0.0056 (19)
C14	0.064 (2)	0.060 (2)	0.054 (2)	−0.0005 (18)	0.0287 (18)	0.0049 (17)
C15	0.0468 (19)	0.0497 (19)	0.0420 (17)	−0.0035 (15)	0.0130 (15)	0.0010 (15)

Geometric parameters (Å, º)

Cu1—O1	1.958 (2)	C2—C7	1.416 (4)
Cu1—O4	1.981 (2)	C3—C4	1.359 (5)
Cu1—O5^i	2.255 (2)	C3—H3	0.9300
Cu1—N1	1.940 (2)	C4—C5	1.378 (4)
Cu1—N2	2.015 (2)	C4—H4	0.9300
O1—C7	1.330 (3)	C5—C6	1.395 (4)
O2—C1	1.320 (4)	C5—H5	0.9300
O2—H2	0.854 (10)	C6—C7	1.410 (4)
O3—C1	1.208 (4)	C6—C8	1.435 (4)
O4—C10	1.273 (3)	C8—H8	0.9300
O5—C10	1.238 (3)	C9—C10	1.517 (4)
O5—Cu1^ii	2.255 (2)	C9—H9A	0.9700
O1W—H1W1	0.856 (10)	C9—H9B	0.9700
O1W—H1W2	0.853 (10)	C11—C12	1.378 (5)
O1W'—H1W3	0.854 (10)	C11—H11	0.9300
O1W'—H1W4	0.854 (10)	C12—C13	1.367 (5)
N1—C8	1.278 (3)	C12—H12	0.9300
N1—C9	1.460 (4)	C13—C14	1.371 (5)
N2—C11	1.333 (3)	C13—H13	0.9300
N2—C15	1.342 (4)	C14—C15	1.370 (4)
C1—C2	1.461 (5)	C14—H14	0.9300
C2—C3	1.388 (4)	C15—H15	0.9300
O1—Cu1—O4	164.8 (1)	C4—C5—H5	119.3
O1—Cu1—O5^i	96.3 (1)	C6—C5—H5	119.3
O1—Cu1—N1	91.0 (1)	C5—C6—C7	119.8 (3)
O1—Cu1—N2	93.0 (1)	C5—C6—C8	117.0 (3)
O4—Cu1—O5^i	98.6 (1)	C7—C6—C8	123.2 (3)
O4—Cu1—N1	83.3 (1)	O1—C7—C6	123.1 (3)
O4—Cu1—N2	90.8 (1)	O1—C7—C2	119.4 (3)
O5^i—Cu1—N1	100.6 (1)	C6—C7—C2	117.6 (3)
O5^i—Cu1—N2	86.7 (1)	N1—C8—C6	126.0 (3)
N1—Cu1—N2	171.2 (1)	N1—C8—H8	117.0
C7—O1—Cu1	128.5 (2)	C6—C8—H8	117.0
C1—O2—H2	107 (2)	N1—C9—C10	109.6 (2)
C10—O4—Cu1	115.25 (18)	N1—C9—H9A	109.8
C10—O5—Cu1^ii	134.6 (2)	C10—C9—H9A	109.8
H1W1—O1W—H1W2	108.8 (18)	N1—C9—H9B	109.8
H1W3—O1W'—H1W4	108.8 (18)	C10—C9—H9B	109.8
C8—N1—C9	120.0 (3)	H9A—C9—H9B	108.2
C8—N1—Cu1	127.9 (2)	O5—C10—O4	125.9 (3)
C9—N1—Cu1	111.94 (18)	O5—C10—C9	117.5 (3)
C11—N2—C15	117.2 (3)	O4—C10—C9	116.6 (3)
C11—N2—Cu1	124.6 (2)	N2—C11—C12	122.8 (3)
C15—N2—Cu1	118.1 (2)	N2—C11—H11	118.6
O3—C1—O2	118.8 (4)	C12—C11—H11	118.6
O3—C1—C2	123.3 (3)	C13—C12—C11	119.3 (3)
O2—C1—C2	117.8 (3)	C13—C12—H12	120.4
C3—C2—C7	120.3 (3)	C11—C12—H12	120.4
C3—C2—C1	118.5 (3)	C12—C13—C14	118.6 (3)
C7—C2—C1	121.2 (3)	C12—C13—H13	120.7
C4—C3—C2	121.6 (3)	C14—C13—H13	120.7
C4—C3—H3	119.2	C15—C14—C13	119.1 (3)
C2—C3—H3	119.2	C15—C14—H14	120.4
C3—C4—C5	119.2 (3)	C13—C14—H14	120.4
C3—C4—H4	120.4	N2—C15—C14	123.0 (3)
C5—C4—H4	120.4	N2—C15—H15	118.5
C4—C5—C6	121.5 (3)	C14—C15—H15	118.5
N1—Cu1—O1—C7	4.9 (2)	Cu1—O1—C7—C6	−2.9 (4)
O4—Cu1—O1—C7	−63.1 (4)	Cu1—O1—C7—C2	177.5 (2)
N2—Cu1—O1—C7	−167.3 (2)	C5—C6—C7—O1	179.6 (3)
O5^i—Cu1—O1—C7	105.8 (2)	C8—C6—C7—O1	−0.5 (4)
N1—Cu1—O4—C10	6.5 (2)	C5—C6—C7—C2	−0.7 (4)
O1—Cu1—O4—C10	75.5 (4)	C8—C6—C7—C2	179.2 (3)
N2—Cu1—O4—C10	180.0 (2)	C3—C2—C7—O1	−179.5 (3)
O5^i—Cu1—O4—C10	−93.3 (2)	C1—C2—C7—O1	2.0 (5)
O1—Cu1—N1—C8	−5.8 (3)	C3—C2—C7—C6	0.8 (4)
O4—Cu1—N1—C8	160.0 (3)	C1—C2—C7—C6	−177.6 (3)
O5^i—Cu1—N1—C8	−102.4 (3)	C9—N1—C8—C6	179.2 (3)
O1—Cu1—N1—C9	179.3 (2)	Cu1—N1—C8—C6	4.7 (5)
O4—Cu1—N1—C9	−14.9 (2)	C5—C6—C8—N1	179.4 (3)
O5^i—Cu1—N1—C9	82.7 (2)	C7—C6—C8—N1	−0.4 (5)
O1—Cu1—N2—C11	26.0 (3)	C8—N1—C9—C10	−155.5 (3)
O4—Cu1—N2—C11	−139.2 (2)	Cu1—N1—C9—C10	19.8 (3)
O5^i—Cu1—N2—C11	122.2 (2)	Cu1^ii—O5—C10—O4	24.1 (5)
O1—Cu1—N2—C15	−152.1 (2)	Cu1^ii—O5—C10—C9	−157.5 (2)
O4—Cu1—N2—C15	42.6 (2)	Cu1—O4—C10—O5	−178.0 (2)
O5^i—Cu1—N2—C15	−56.0 (2)	Cu1—O4—C10—C9	3.6 (3)
O3—C1—C2—C3	3.1 (6)	N1—C9—C10—O5	166.0 (3)
O2—C1—C2—C3	−176.4 (3)	N1—C9—C10—O4	−15.4 (4)
O3—C1—C2—C7	−178.4 (4)	C15—N2—C11—C12	0.5 (5)
O2—C1—C2—C7	2.1 (5)	Cu1—N2—C11—C12	−177.7 (2)
C7—C2—C3—C4	−0.1 (5)	N2—C11—C12—C13	−0.7 (5)
C1—C2—C3—C4	178.4 (3)	C11—C12—C13—C14	0.1 (5)
C2—C3—C4—C5	−0.8 (5)	C12—C13—C14—C15	0.6 (5)
C3—C4—C5—C6	0.9 (5)	C11—N2—C15—C14	0.2 (5)
C4—C5—C6—C7	−0.1 (5)	Cu1—N2—C15—C14	178.5 (3)
C4—C5—C6—C8	−180.0 (3)	C13—C14—C15—N2	−0.8 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O1	0.85 (1)	1.66 (2)	2.471 (3)	156 (3)
O1w—H1w1···O3	0.86 (1)	2.02 (7)	2.77 (1)	146 (12)
O1w'—H1w3···O3	0.85 (1)	2.36 (7)	3.10 (1)	146 (11)