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The title compound, {[Mg(C2H5NO2)(H2O)4](NO3)2}n, contains cis-MgO2(H2O)4 octa­hedra, which are connected by the glycine mol­ecules to form helical chains. It is isostructural with its cobalt and nickel analogues.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805026875/hb6244sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805026875/hb6244Isup2.hkl
Contains datablock I

CCDC reference: 285506

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.035
  • wR factor = 0.104
  • Data-to-parameter ratio = 18.1

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? 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 .... 2.26 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 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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[[[tetraaquamagnesium(II)]-µ-glycine-κ2O:O'] dinitrate] top
Crystal data top
[Mg(C2H5NO2)(H2O)4](NO3)2F(000) = 616
Mr = 295.46Dx = 1.646 Mg m3
Monoclinic, P21/nMelting point: not determined K
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 9.230 (2) ÅCell parameters from 2806 reflections
b = 6.779 (1) Åθ = 4.9–29.4°
c = 19.052 (4) ŵ = 0.22 mm1
β = 96.57 (3)°T = 293 K
V = 1184.3 (4) Å3Prism, colourless
Z = 40.08 × 0.05 × 0.04 mm
Data collection top
Nonius KappaCCD area-detector
diffractometer
3907 independent reflections
Radiation source: fine-focus sealed tube2918 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.015
Detector resolution: 9 pixels mm-1θmax = 31.5°, θmin = 4.1°
φ and ω scansh = 1313
Absorption correction: multi-scan
(DENZO-SMN; Otwinowski & Minor, 1997)
k = 99
Tmin = 0.983, Tmax = 0.991l = 2727
7524 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035All H-atom parameters refined
wR(F2) = 0.104 w = 1/[σ2(Fo2) + (0.0498P)2 + 0.27P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.001
3907 reflectionsΔρmax = 0.35 e Å3
216 parametersΔρmin = 0.23 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0077 (19)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Mg10.41613 (4)0.25303 (6)0.197692 (18)0.02900 (11)
O10.37720 (9)0.21651 (14)0.30170 (4)0.03343 (19)
O20.18222 (11)0.02255 (14)0.29621 (4)0.0396 (2)
C10.27711 (12)0.13080 (17)0.32868 (5)0.0285 (2)
C20.26763 (13)0.1617 (2)0.40679 (6)0.0346 (3)
H1C0.2705 (19)0.036 (3)0.4302 (9)0.055 (5)*
H2C0.173 (2)0.221 (3)0.4165 (9)0.053 (5)*
N0.38643 (13)0.2909 (2)0.43892 (6)0.0371 (2)
H1N0.462 (2)0.290 (3)0.4128 (10)0.051 (5)*
H2N0.420 (2)0.239 (3)0.4796 (11)0.065 (6)*
H3N0.361 (3)0.402 (4)0.4401 (12)0.075 (7)*
O1W0.21143 (10)0.13522 (15)0.15862 (5)0.0350 (2)
H1W10.148 (2)0.207 (3)0.1406 (11)0.057 (5)*
H2W10.182 (2)0.088 (3)0.1929 (11)0.064 (6)*
O2W0.46453 (12)0.28650 (18)0.09656 (5)0.0418 (2)
H1W20.424 (2)0.242 (3)0.0651 (12)0.064 (6)*
H2W20.546 (2)0.312 (3)0.0837 (11)0.063 (6)*
O3W0.49271 (13)0.03497 (18)0.19758 (6)0.0500 (3)
H1W30.520 (3)0.095 (3)0.2341 (13)0.079 (7)*
H2W30.532 (2)0.083 (3)0.1701 (11)0.064 (6)*
O4W0.61328 (11)0.3698 (2)0.23671 (6)0.0559 (3)
H1W40.632 (3)0.368 (3)0.2785 (14)0.082 (7)*
H2W40.688 (3)0.359 (3)0.2179 (13)0.084 (7)*
N10.36594 (11)0.15942 (19)0.60851 (5)0.0388 (2)
O110.48449 (10)0.1598 (2)0.58206 (5)0.0518 (3)
O120.36686 (12)0.1760 (2)0.67312 (5)0.0625 (3)
O130.25154 (11)0.1466 (2)0.56902 (5)0.0647 (4)
N20.73154 (12)0.15300 (18)0.06451 (5)0.0390 (2)
O210.60473 (12)0.1759 (2)0.07600 (7)0.0665 (4)
O220.76438 (13)0.15543 (19)0.00259 (5)0.0568 (3)
O230.82996 (13)0.1301 (3)0.11351 (6)0.0750 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.02672 (19)0.0414 (2)0.01915 (17)0.00116 (15)0.00398 (13)0.00082 (14)
O10.0338 (4)0.0470 (5)0.0200 (3)0.0022 (3)0.0051 (3)0.0010 (3)
O20.0506 (5)0.0432 (5)0.0251 (4)0.0115 (4)0.0046 (3)0.0013 (3)
C10.0329 (5)0.0325 (5)0.0202 (4)0.0049 (4)0.0040 (4)0.0016 (4)
C20.0356 (6)0.0484 (7)0.0202 (4)0.0024 (5)0.0050 (4)0.0004 (4)
N0.0427 (6)0.0452 (7)0.0235 (4)0.0025 (5)0.0042 (4)0.0015 (4)
O1W0.0324 (4)0.0460 (5)0.0259 (4)0.0022 (4)0.0013 (3)0.0046 (4)
O2W0.0365 (5)0.0679 (7)0.0222 (4)0.0055 (4)0.0078 (3)0.0035 (4)
O3W0.0613 (7)0.0571 (7)0.0322 (5)0.0240 (5)0.0070 (4)0.0040 (5)
O4W0.0335 (5)0.1038 (10)0.0306 (5)0.0139 (6)0.0046 (4)0.0114 (5)
N10.0307 (5)0.0601 (7)0.0260 (4)0.0029 (5)0.0052 (4)0.0033 (4)
O110.0285 (4)0.0956 (9)0.0323 (4)0.0028 (5)0.0067 (3)0.0031 (5)
O120.0490 (6)0.1147 (10)0.0245 (4)0.0165 (6)0.0069 (4)0.0090 (5)
O130.0290 (4)0.1272 (12)0.0374 (5)0.0058 (6)0.0014 (4)0.0074 (6)
N20.0384 (5)0.0525 (7)0.0262 (4)0.0030 (5)0.0038 (4)0.0028 (4)
O210.0427 (6)0.0964 (10)0.0633 (7)0.0030 (6)0.0183 (5)0.0178 (7)
O220.0636 (7)0.0807 (8)0.0273 (4)0.0103 (6)0.0111 (4)0.0038 (5)
O230.0543 (7)0.1363 (14)0.0318 (5)0.0055 (8)0.0066 (4)0.0130 (7)
Geometric parameters (Å, º) top
Mg1—O2W2.0397 (10)O1W—H1W10.81 (2)
Mg1—O4W2.0447 (12)O1W—H2W10.80 (2)
Mg1—O2i2.0494 (10)O2W—H1W20.73 (2)
Mg1—O12.0688 (9)O2W—H2W20.84 (2)
Mg1—O3W2.0764 (12)O3W—H1W30.82 (3)
Mg1—O1W2.1071 (11)O3W—H2W30.74 (2)
O1—C11.2506 (14)O4W—H1W40.80 (3)
O2—C11.2507 (14)O4W—H2W40.82 (3)
C1—C21.5152 (15)N1—O131.2275 (15)
C2—N1.4802 (17)N1—O121.2351 (14)
C2—H1C0.96 (2)N1—O111.2560 (13)
C2—H2C1.000 (19)N2—O211.2251 (15)
N—H1N0.90 (2)N2—O231.2356 (15)
N—H2N0.87 (2)N2—O221.2513 (14)
N—H3N0.79 (2)
O2W—Mg1—O4W91.05 (5)N—C2—H1C110.7 (11)
O2W—Mg1—O2i95.78 (4)C1—C2—H1C109.3 (11)
O4W—Mg1—O2i90.90 (5)N—C2—H2C108.1 (10)
O2W—Mg1—O1177.34 (4)C1—C2—H2C112.8 (10)
O4W—Mg1—O186.73 (5)H1C—C2—H2C104.3 (15)
O2i—Mg1—O185.74 (4)C2—N—H1N110.5 (11)
O2W—Mg1—O3W89.56 (5)C2—N—H2N107.5 (14)
O4W—Mg1—O3W94.33 (6)H1N—N—H2N105.4 (17)
O2i—Mg1—O3W172.46 (5)C2—N—H3N111.8 (17)
O1—Mg1—O3W89.14 (5)H1N—N—H3N105.8 (19)
O2W—Mg1—O1W89.59 (5)H2N—N—H3N116 (2)
O4W—Mg1—O1W179.12 (5)H1W1—O1W—H2W1107.0 (19)
O2i—Mg1—O1W88.44 (4)H1W2—O2W—H2W2104 (2)
O1—Mg1—O1W92.64 (4)H1W3—O3W—H2W3104 (2)
O3W—Mg1—O1W86.26 (5)H1W4—O4W—H2W4109 (2)
C1—O1—Mg1131.81 (8)O13—N1—O12121.65 (11)
C1—O2—Mg1ii141.69 (8)O13—N1—O11118.82 (10)
O2—C1—O1125.30 (10)O12—N1—O11119.52 (11)
O2—C1—C2116.81 (10)O21—N2—O23121.05 (12)
O1—C1—C2117.89 (10)O21—N2—O22120.41 (12)
N—C2—C1111.39 (10)O23—N2—O22118.53 (12)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x+1/2, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N—H1N···O23iii0.90 (2)2.108 (19)2.9555 (19)155.6 (16)
N—H2N···O110.87 (2)2.05 (2)2.9125 (16)170.4 (19)
N—H3N···O22iv0.79 (2)2.33 (2)3.0263 (18)148 (2)
O1W—H1W1···O11v0.81 (2)1.99 (2)2.7833 (16)168 (2)
O1W—H2W1···O20.80 (2)2.02 (2)2.7729 (13)157 (2)
O2W—H1W2···O22vi0.73 (2)2.13 (2)2.8122 (17)156 (2)
O2W—H2W2···O13vii0.84 (2)1.97 (2)2.7958 (16)170 (2)
O3W—H1W3···O12viii0.82 (3)2.02 (3)2.8165 (16)163 (2)
O3W—H2W3···O210.74 (2)2.08 (2)2.8099 (18)166 (2)
O4W—H1W4···O23iii0.80 (3)2.05 (3)2.8417 (17)177 (2)
O4W—H2W4···O12vii0.82 (3)1.95 (3)2.7732 (17)178 (2)
Symmetry codes: (iii) x+3/2, y+1/2, z+1/2; (iv) x1/2, y+1/2, z+1/2; (v) x1/2, y+1/2, z1/2; (vi) x+1, y, z; (vii) x+1/2, y+1/2, z1/2; (viii) x+1, y, z+1.
 

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