catena-Poly[[[tetra­aqua­nickel(II)]-μ-glycine-κ²O:O′] dinitrate]

The title compound, {[Ni(C₂H₅NO₂)(H₂O)₄](NO₃)₂}_n, contains cis-NiO₂(H₂O)₄ octa­hedra linked by the glycine mol­ecules into helical chains. Its structural relationship to other glycine metal nitrates is discussed.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.030
• wR factor = 0.082
• Data-to-parameter ratio = 20.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          2
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.50
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O2W    -   H1W2   ...       0.70 Ang.
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O4W    -   H1W4   ...       0.71 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8

   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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 322
              'C~2~H~5~N~~2~.Li(NO~3~)'      5.59  5.90  8.66  92.1 92.79 97.1 'P\=1'     (a)
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 323
              'C~2~H~5~N~~2~.Na(NO~3~)'     14.32  5.26  9.11  90 119.07 90    'Cc'
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 325
              'C~2~H~5~N~~2~.Ag(NO~3~)'     5.45 19.49  5.54  90 100.20 90    'P2~1~'   (c)
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 326
               'C~2~H~5~N~~2~.Ca(NO~3~)~2~.2H~2~O' 6.87 11.27 13.25  90 90 90
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 328
               'C~2~H~5~N~~2~.Mg(NO~3~)~2~.4H~2~O' 9.23  6.78 19.05
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 330
               'C~2~H~5~N~~2~.Ni(NO~3~)~2~.4H~2~O' 9.20  6.77 18.97
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 332
               'C~2~H~5~N~~2~.Co(NO~3~)~2~.4H~2~O' 9.24  6.72 19.04
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 334
               'C~2~H~4~N~~2~.Cu(NO~3~).H~2~O'     9.28  5.18 13.97
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   8 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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Computing details

Data collection: COLLECT (Nonius, 2003); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff et al., 1996); software used to prepare material for publication: SHELXL97.

catena-Poly[[[tetraaquanickel(II)]-µ-glycine-κ²O:O'] dinitrate]

Crystal data

[Ni(C2H5NO2)(H2O)4](NO3)2	F(000) = 680
Mr = 329.86	Dx = 1.867 Mg m^−3
Monoclinic, P21/n	Melting point: not determined K
Hall symbol: -P 2yn	Mo Kα radiation, λ = 0.71073 Å
a = 9.201 (1) Å	Cell parameters from 4780 reflections
b = 6.773 (1) Å	θ = 4.1–33.1°
c = 18.966 (2) Å	µ = 1.72 mm^−1
β = 96.775 (1)°	T = 293 K
V = 1173.7 (2) Å^3	Fragment, green
Z = 4	0.08 × 0.05 × 0.04 mm

Data collection

Nonius KappaCCD area-detector diffractometer	5086 independent reflections
Radiation source: fine-focus sealed tube	3240 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
Detector resolution: 9 pixels mm^-1	θmax = 35.0°, θmin = 4.2°
φ and ω scans	h = −14→14
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997)	k = −10→8
Tmin = 0.875, Tmax = 0.934	l = −30→30
7769 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	All H-atom parameters refined
wR(F^2) = 0.082	w = 1/[σ^2(Fo^2) + (0.04P)^2 + 0.25P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.001
4462 reflections	Δρmax = 0.47 e Å^−3
216 parameters	Δρmin = −0.35 e Å^−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0081 (10)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ni1	0.411640 (17)	0.25127 (3)	0.197452 (8)	0.02787 (7)
O1	0.37858 (11)	0.21945 (15)	0.30182 (5)	0.0323 (2)
O2	0.18504 (13)	0.02103 (16)	0.29216 (5)	0.0392 (2)
C1	0.27806 (15)	0.1287 (2)	0.32710 (6)	0.0284 (3)
C2	0.26708 (16)	0.1541 (2)	0.40565 (7)	0.0332 (3)
H1C	0.270 (2)	0.035 (3)	0.4287 (10)	0.053 (5)*
H2C	0.179 (2)	0.206 (3)	0.4104 (11)	0.049 (6)*
N	0.38356 (17)	0.2870 (2)	0.43890 (7)	0.0384 (3)
H1N	0.468 (3)	0.288 (3)	0.4135 (13)	0.060 (6)*
H2N	0.410 (3)	0.246 (3)	0.4839 (14)	0.057 (7)*
H3N	0.348 (3)	0.398 (4)	0.4353 (15)	0.094 (10)*
O1W	0.21035 (12)	0.13233 (18)	0.15725 (6)	0.0339 (2)
H1W1	0.142 (3)	0.215 (4)	0.1422 (14)	0.067 (7)*
H2W1	0.181 (3)	0.087 (4)	0.1906 (14)	0.066 (7)*
O2W	0.45825 (14)	0.2966 (2)	0.09664 (6)	0.0406 (3)
H1W2	0.413 (3)	0.245 (3)	0.0709 (14)	0.061 (8)*
H2W2	0.551 (3)	0.299 (3)	0.0894 (12)	0.061 (6)*
O3W	0.48894 (16)	−0.0338 (2)	0.19652 (7)	0.0514 (3)
H1W3	0.517 (3)	−0.092 (3)	0.2300 (13)	0.060 (7)*
H2W3	0.537 (3)	−0.073 (3)	0.1689 (13)	0.061 (7)*
O4W	0.60775 (14)	0.3709 (3)	0.23605 (7)	0.0580 (4)
H1W4	0.628 (3)	0.368 (3)	0.2734 (13)	0.059 (7)*
H2W4	0.691 (3)	0.349 (4)	0.2190 (14)	0.079 (8)*
N1	0.36222 (13)	0.1590 (2)	0.61003 (6)	0.0393 (3)
O11	0.48135 (12)	0.1542 (2)	0.58396 (6)	0.0502 (3)
O12	0.36288 (15)	0.1729 (3)	0.67493 (6)	0.0640 (4)
O13	0.24724 (13)	0.1545 (3)	0.56985 (7)	0.0647 (4)
N2	0.73309 (15)	−0.1503 (2)	0.06446 (7)	0.0398 (3)
O21	0.60498 (15)	−0.1645 (3)	0.07543 (8)	0.0692 (4)
O22	0.76622 (15)	−0.1551 (2)	0.00246 (6)	0.0567 (3)
O23	0.83308 (17)	−0.1348 (3)	0.11381 (7)	0.0810 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.02467 (9)	0.04154 (12)	0.01771 (9)	0.00183 (7)	0.00383 (6)	−0.00132 (6)
O1	0.0327 (5)	0.0463 (6)	0.0184 (4)	−0.0007 (4)	0.0050 (3)	0.0000 (4)
O2	0.0518 (6)	0.0438 (6)	0.0219 (4)	−0.0123 (5)	0.0039 (4)	0.0002 (4)
C1	0.0341 (6)	0.0325 (6)	0.0189 (5)	0.0057 (5)	0.0042 (4)	0.0018 (5)
C2	0.0351 (7)	0.0462 (9)	0.0188 (5)	−0.0009 (6)	0.0054 (5)	−0.0009 (6)
N	0.0452 (8)	0.0478 (8)	0.0222 (5)	−0.0041 (6)	0.0049 (5)	−0.0014 (5)
O1W	0.0324 (5)	0.0453 (6)	0.0238 (4)	−0.0031 (5)	0.0024 (4)	0.0030 (4)
O2W	0.0329 (5)	0.0685 (8)	0.0213 (5)	−0.0051 (5)	0.0076 (4)	−0.0037 (5)
O3W	0.0625 (8)	0.0617 (8)	0.0305 (6)	0.0285 (7)	0.0071 (6)	0.0033 (6)
O4W	0.0323 (6)	0.1132 (13)	0.0287 (6)	−0.0157 (7)	0.0047 (5)	−0.0124 (7)
N1	0.0304 (6)	0.0617 (9)	0.0264 (5)	0.0031 (6)	0.0055 (4)	0.0040 (6)
O11	0.0279 (5)	0.0894 (10)	0.0341 (6)	−0.0002 (6)	0.0066 (4)	−0.0016 (6)
O12	0.0493 (7)	0.1185 (12)	0.0248 (5)	0.0195 (8)	0.0074 (5)	0.0105 (7)
O13	0.0281 (5)	0.1306 (13)	0.0347 (6)	−0.0048 (7)	0.0014 (4)	−0.0035 (8)
N2	0.0396 (7)	0.0535 (8)	0.0261 (5)	0.0039 (6)	0.0036 (5)	−0.0026 (5)
O21	0.0449 (7)	0.1016 (12)	0.0640 (9)	−0.0007 (8)	0.0189 (7)	−0.0177 (9)
O22	0.0615 (8)	0.0827 (10)	0.0275 (5)	−0.0093 (7)	0.0123 (5)	−0.0036 (6)
O23	0.0570 (8)	0.1509 (18)	0.0317 (6)	0.0068 (10)	−0.0092 (6)	−0.0108 (9)

Geometric parameters (Å, º)

Ni1—O2W	2.0316 (12)	O1W—H1W1	0.86 (3)
Ni1—O4W	2.0339 (13)	O1W—H2W1	0.78 (3)
Ni1—O1	2.0491 (11)	O2W—H1W2	0.70 (3)
Ni1—O2^i	2.0518 (11)	O2W—H2W2	0.88 (3)
Ni1—O3W	2.0584 (14)	O3W—H1W3	0.77 (3)
Ni1—O1W	2.0803 (11)	O3W—H2W3	0.77 (2)
O1—C1	1.2520 (17)	O4W—H1W4	0.71 (2)
O2—C1	1.2530 (17)	O4W—H2W4	0.88 (3)
C1—C2	1.5148 (18)	N1—O13	1.2292 (17)
C2—N	1.482 (2)	N1—O12	1.2336 (17)
C2—H1C	0.92 (2)	N1—O11	1.2549 (16)
C2—H2C	0.90 (2)	N2—O21	1.2247 (18)
N—H1N	0.96 (3)	N2—O23	1.2371 (18)
N—H2N	0.90 (3)	N2—O22	1.2496 (17)
N—H3N	0.82 (3)
O2W—Ni1—O4W	90.11 (6)	N—C2—H1C	110.8 (12)
O2W—Ni1—O1	175.46 (5)	C1—C2—H1C	111.6 (12)
O4W—Ni1—O1	85.45 (6)	N—C2—H2C	109.7 (13)
O2W—Ni1—O2^i	95.62 (5)	C1—C2—H2C	108.0 (14)
O4W—Ni1—O2^i	89.25 (6)	H1C—C2—H2C	105.5 (18)
O1—Ni1—O2^i	83.42 (4)	C2—N—H1N	112.4 (14)
O2W—Ni1—O3W	91.27 (6)	C2—N—H2N	108.3 (14)
O4W—Ni1—O3W	94.82 (7)	H1N—N—H2N	110 (2)
O1—Ni1—O3W	90.03 (5)	C2—N—H3N	105 (2)
O2^i—Ni1—O3W	172.00 (5)	H1N—N—H3N	107 (2)
O2W—Ni1—O1W	89.49 (5)	H2N—N—H3N	115 (2)
O4W—Ni1—O1W	179.25 (6)	H1W1—O1W—H2W1	103 (2)
O1—Ni1—O1W	94.95 (5)	H1W2—O2W—H2W2	114 (3)
O2^i—Ni1—O1W	90.15 (5)	H1W3—O3W—H2W3	103 (2)
O3W—Ni1—O1W	85.83 (5)	H1W4—O4W—H2W4	103 (2)
C1—O1—Ni1	128.47 (9)	O13—N1—O12	121.54 (13)
C1—O2—Ni1^ii	138.11 (9)	O13—N1—O11	118.88 (13)
O1—C1—O2	124.92 (12)	O12—N1—O11	119.55 (13)
O1—C1—C2	117.32 (12)	O21—N2—O23	121.54 (15)
O2—C1—C2	117.75 (12)	O21—N2—O22	120.28 (15)
N—C2—C1	111.01 (12)	O23—N2—O22	118.17 (15)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N—H1N···O23^iii	0.96 (3)	2.03 (3)	2.948 (2)	160 (2)
N—H2N···O11	0.90 (3)	2.03 (3)	2.933 (2)	176 (2)
N—H3N···O22^iv	0.82 (3)	2.34 (3)	3.024 (2)	142 (3)
O1W—H1W1···O11^v	0.86 (3)	1.95 (3)	2.7876 (18)	163 (2)
O1W—H2W1···O2	0.78 (3)	1.97 (3)	2.7037 (15)	156 (2)
O2W—H1W2···O22^vi	0.70 (3)	2.12 (3)	2.793 (2)	163 (3)
O2W—H2W2···O13^vii	0.88 (3)	1.91 (3)	2.7851 (18)	171 (2)
O3W—H1W3···O12^viii	0.77 (3)	2.07 (3)	2.812 (2)	162 (2)
O3W—H2W3···O21	0.77 (2)	2.04 (3)	2.788 (2)	162 (2)
O4W—H1W4···O23^iii	0.71 (2)	2.13 (2)	2.836 (2)	174 (3)
O4W—H2W4···O12^vii	0.88 (3)	1.88 (3)	2.754 (2)	173 (2)

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