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
CCDC reference: 285506
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.002 Å
- R factor = 0.035
- wR factor = 0.104
- Data-to-parameter ratio = 18.1
checkCIF/PLATON results
No syntax errors found
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
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)2 | F(000) = 616 |
Mr = 295.46 | Dx = 1.646 Mg m−3 |
Monoclinic, P21/n | Melting point: not determined K |
Hall symbol: -P 2yn | Mo Kα radiation, λ = 0.71073 Å |
a = 9.230 (2) Å | Cell parameters from 2806 reflections |
b = 6.779 (1) Å | θ = 4.9–29.4° |
c = 19.052 (4) Å | µ = 0.22 mm−1 |
β = 96.57 (3)° | T = 293 K |
V = 1184.3 (4) Å3 | Prism, colourless |
Z = 4 | 0.08 × 0.05 × 0.04 mm |
Data collection top
Nonius KappaCCD area-detector diffractometer | 3907 independent reflections |
Radiation source: fine-focus sealed tube | 2918 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.015 |
Detector resolution: 9 pixels mm-1 | θmax = 31.5°, θmin = 4.1° |
φ and ω scans | h = −13→13 |
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997) | k = −9→9 |
Tmin = 0.983, Tmax = 0.991 | l = −27→27 |
7524 measured reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.035 | All 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 reflections | Δρmax = 0.35 e Å−3 |
216 parameters | Δρmin = −0.23 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction 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 | x | y | z | Uiso*/Ueq | |
Mg1 | 0.41613 (4) | 0.25303 (6) | 0.197692 (18) | 0.02900 (11) | |
O1 | 0.37720 (9) | 0.21651 (14) | 0.30170 (4) | 0.03343 (19) | |
O2 | 0.18222 (11) | 0.02255 (14) | 0.29621 (4) | 0.0396 (2) | |
C1 | 0.27711 (12) | 0.13080 (17) | 0.32868 (5) | 0.0285 (2) | |
C2 | 0.26763 (13) | 0.1617 (2) | 0.40679 (6) | 0.0346 (3) | |
H1C | 0.2705 (19) | 0.036 (3) | 0.4302 (9) | 0.055 (5)* | |
H2C | 0.173 (2) | 0.221 (3) | 0.4165 (9) | 0.053 (5)* | |
N | 0.38643 (13) | 0.2909 (2) | 0.43892 (6) | 0.0371 (2) | |
H1N | 0.462 (2) | 0.290 (3) | 0.4128 (10) | 0.051 (5)* | |
H2N | 0.420 (2) | 0.239 (3) | 0.4796 (11) | 0.065 (6)* | |
H3N | 0.361 (3) | 0.402 (4) | 0.4401 (12) | 0.075 (7)* | |
O1W | 0.21143 (10) | 0.13522 (15) | 0.15862 (5) | 0.0350 (2) | |
H1W1 | 0.148 (2) | 0.207 (3) | 0.1406 (11) | 0.057 (5)* | |
H2W1 | 0.182 (2) | 0.088 (3) | 0.1929 (11) | 0.064 (6)* | |
O2W | 0.46453 (12) | 0.28650 (18) | 0.09656 (5) | 0.0418 (2) | |
H1W2 | 0.424 (2) | 0.242 (3) | 0.0651 (12) | 0.064 (6)* | |
H2W2 | 0.546 (2) | 0.312 (3) | 0.0837 (11) | 0.063 (6)* | |
O3W | 0.49271 (13) | −0.03497 (18) | 0.19758 (6) | 0.0500 (3) | |
H1W3 | 0.520 (3) | −0.095 (3) | 0.2341 (13) | 0.079 (7)* | |
H2W3 | 0.532 (2) | −0.083 (3) | 0.1701 (11) | 0.064 (6)* | |
O4W | 0.61328 (11) | 0.3698 (2) | 0.23671 (6) | 0.0559 (3) | |
H1W4 | 0.632 (3) | 0.368 (3) | 0.2785 (14) | 0.082 (7)* | |
H2W4 | 0.688 (3) | 0.359 (3) | 0.2179 (13) | 0.084 (7)* | |
N1 | 0.36594 (11) | 0.15942 (19) | 0.60851 (5) | 0.0388 (2) | |
O11 | 0.48449 (10) | 0.1598 (2) | 0.58206 (5) | 0.0518 (3) | |
O12 | 0.36686 (12) | 0.1760 (2) | 0.67312 (5) | 0.0625 (3) | |
O13 | 0.25154 (11) | 0.1466 (2) | 0.56902 (5) | 0.0647 (4) | |
N2 | 0.73154 (12) | −0.15300 (18) | 0.06451 (5) | 0.0390 (2) | |
O21 | 0.60473 (12) | −0.1759 (2) | 0.07600 (7) | 0.0665 (4) | |
O22 | 0.76438 (13) | −0.15543 (19) | 0.00259 (5) | 0.0568 (3) | |
O23 | 0.82996 (13) | −0.1301 (3) | 0.11351 (6) | 0.0750 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mg1 | 0.02672 (19) | 0.0414 (2) | 0.01915 (17) | 0.00116 (15) | 0.00398 (13) | −0.00082 (14) |
O1 | 0.0338 (4) | 0.0470 (5) | 0.0200 (3) | −0.0022 (3) | 0.0051 (3) | 0.0010 (3) |
O2 | 0.0506 (5) | 0.0432 (5) | 0.0251 (4) | −0.0115 (4) | 0.0046 (3) | −0.0013 (3) |
C1 | 0.0329 (5) | 0.0325 (5) | 0.0202 (4) | 0.0049 (4) | 0.0040 (4) | 0.0016 (4) |
C2 | 0.0356 (6) | 0.0484 (7) | 0.0202 (4) | −0.0024 (5) | 0.0050 (4) | −0.0004 (4) |
N | 0.0427 (6) | 0.0452 (7) | 0.0235 (4) | −0.0025 (5) | 0.0042 (4) | −0.0015 (4) |
O1W | 0.0324 (4) | 0.0460 (5) | 0.0259 (4) | −0.0022 (4) | 0.0013 (3) | 0.0046 (4) |
O2W | 0.0365 (5) | 0.0679 (7) | 0.0222 (4) | −0.0055 (4) | 0.0078 (3) | −0.0035 (4) |
O3W | 0.0613 (7) | 0.0571 (7) | 0.0322 (5) | 0.0240 (5) | 0.0070 (4) | 0.0040 (5) |
O4W | 0.0335 (5) | 0.1038 (10) | 0.0306 (5) | −0.0139 (6) | 0.0046 (4) | −0.0114 (5) |
N1 | 0.0307 (5) | 0.0601 (7) | 0.0260 (4) | 0.0029 (5) | 0.0052 (4) | 0.0033 (4) |
O11 | 0.0285 (4) | 0.0956 (9) | 0.0323 (4) | −0.0028 (5) | 0.0067 (3) | −0.0031 (5) |
O12 | 0.0490 (6) | 0.1147 (10) | 0.0245 (4) | 0.0165 (6) | 0.0069 (4) | 0.0090 (5) |
O13 | 0.0290 (4) | 0.1272 (12) | 0.0374 (5) | −0.0058 (6) | 0.0014 (4) | −0.0074 (6) |
N2 | 0.0384 (5) | 0.0525 (7) | 0.0262 (4) | 0.0030 (5) | 0.0038 (4) | −0.0028 (4) |
O21 | 0.0427 (6) | 0.0964 (10) | 0.0633 (7) | −0.0030 (6) | 0.0183 (5) | −0.0178 (7) |
O22 | 0.0636 (7) | 0.0807 (8) | 0.0273 (4) | −0.0103 (6) | 0.0111 (4) | −0.0038 (5) |
O23 | 0.0543 (7) | 0.1363 (14) | 0.0318 (5) | 0.0055 (8) | −0.0066 (4) | −0.0130 (7) |
Geometric parameters (Å, º) top
Mg1—O2W | 2.0397 (10) | O1W—H1W1 | 0.81 (2) |
Mg1—O4W | 2.0447 (12) | O1W—H2W1 | 0.80 (2) |
Mg1—O2i | 2.0494 (10) | O2W—H1W2 | 0.73 (2) |
Mg1—O1 | 2.0688 (9) | O2W—H2W2 | 0.84 (2) |
Mg1—O3W | 2.0764 (12) | O3W—H1W3 | 0.82 (3) |
Mg1—O1W | 2.1071 (11) | O3W—H2W3 | 0.74 (2) |
O1—C1 | 1.2506 (14) | O4W—H1W4 | 0.80 (3) |
O2—C1 | 1.2507 (14) | O4W—H2W4 | 0.82 (3) |
C1—C2 | 1.5152 (15) | N1—O13 | 1.2275 (15) |
C2—N | 1.4802 (17) | N1—O12 | 1.2351 (14) |
C2—H1C | 0.96 (2) | N1—O11 | 1.2560 (13) |
C2—H2C | 1.000 (19) | N2—O21 | 1.2251 (15) |
N—H1N | 0.90 (2) | N2—O23 | 1.2356 (15) |
N—H2N | 0.87 (2) | N2—O22 | 1.2513 (14) |
N—H3N | 0.79 (2) | | |
| | | |
O2W—Mg1—O4W | 91.05 (5) | N—C2—H1C | 110.7 (11) |
O2W—Mg1—O2i | 95.78 (4) | C1—C2—H1C | 109.3 (11) |
O4W—Mg1—O2i | 90.90 (5) | N—C2—H2C | 108.1 (10) |
O2W—Mg1—O1 | 177.34 (4) | C1—C2—H2C | 112.8 (10) |
O4W—Mg1—O1 | 86.73 (5) | H1C—C2—H2C | 104.3 (15) |
O2i—Mg1—O1 | 85.74 (4) | C2—N—H1N | 110.5 (11) |
O2W—Mg1—O3W | 89.56 (5) | C2—N—H2N | 107.5 (14) |
O4W—Mg1—O3W | 94.33 (6) | H1N—N—H2N | 105.4 (17) |
O2i—Mg1—O3W | 172.46 (5) | C2—N—H3N | 111.8 (17) |
O1—Mg1—O3W | 89.14 (5) | H1N—N—H3N | 105.8 (19) |
O2W—Mg1—O1W | 89.59 (5) | H2N—N—H3N | 116 (2) |
O4W—Mg1—O1W | 179.12 (5) | H1W1—O1W—H2W1 | 107.0 (19) |
O2i—Mg1—O1W | 88.44 (4) | H1W2—O2W—H2W2 | 104 (2) |
O1—Mg1—O1W | 92.64 (4) | H1W3—O3W—H2W3 | 104 (2) |
O3W—Mg1—O1W | 86.26 (5) | H1W4—O4W—H2W4 | 109 (2) |
C1—O1—Mg1 | 131.81 (8) | O13—N1—O12 | 121.65 (11) |
C1—O2—Mg1ii | 141.69 (8) | O13—N1—O11 | 118.82 (10) |
O2—C1—O1 | 125.30 (10) | O12—N1—O11 | 119.52 (11) |
O2—C1—C2 | 116.81 (10) | O21—N2—O23 | 121.05 (12) |
O1—C1—C2 | 117.89 (10) | O21—N2—O22 | 120.41 (12) |
N—C2—C1 | 111.39 (10) | O23—N2—O22 | 118.53 (12) |
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) top
D—H···A | D—H | H···A | D···A | D—H···A |
N—H1N···O23iii | 0.90 (2) | 2.108 (19) | 2.9555 (19) | 155.6 (16) |
N—H2N···O11 | 0.87 (2) | 2.05 (2) | 2.9125 (16) | 170.4 (19) |
N—H3N···O22iv | 0.79 (2) | 2.33 (2) | 3.0263 (18) | 148 (2) |
O1W—H1W1···O11v | 0.81 (2) | 1.99 (2) | 2.7833 (16) | 168 (2) |
O1W—H2W1···O2 | 0.80 (2) | 2.02 (2) | 2.7729 (13) | 157 (2) |
O2W—H1W2···O22vi | 0.73 (2) | 2.13 (2) | 2.8122 (17) | 156 (2) |
O2W—H2W2···O13vii | 0.84 (2) | 1.97 (2) | 2.7958 (16) | 170 (2) |
O3W—H1W3···O12viii | 0.82 (3) | 2.02 (3) | 2.8165 (16) | 163 (2) |
O3W—H2W3···O21 | 0.74 (2) | 2.08 (2) | 2.8099 (18) | 166 (2) |
O4W—H1W4···O23iii | 0.80 (3) | 2.05 (3) | 2.8417 (17) | 177 (2) |
O4W—H2W4···O12vii | 0.82 (3) | 1.95 (3) | 2.7732 (17) | 178 (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. |