Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027139/at2058sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027139/at2058Isup2.hkl |
CCDC reference: 618114
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.038
- wR factor = 0.107
- Data-to-parameter ratio = 13.5
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Fe1 - O1 .. 29.24 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Fe1 - O4 .. 14.77 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Fe1 - O5 .. 29.55 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N3
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. plate CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 - N3 .. 5.02 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 - N1 .. 6.12 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 - N2 .. 5.43 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4 PLAT355_ALERT_3_C Long O-H Bond (0.82A) O1W - H1W ... 1.01 Ang. PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C1 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 N2 -FE1 -O4 -N4 20.40 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 28 O4 -FE1 -N2 -C11 -28.70 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 O4 -FE1 -N2 -C12 151.40 0.50 1.555 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C14 H14 Fe N4 O7
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 5 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003).
[Fe(NO3)2(C14H12N2)(H2O)] | F(000) = 832 |
Mr = 406.14 | Dx = 1.618 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3587 reflections |
a = 11.1447 (13) Å | θ = 2.4–24.8° |
b = 10.8137 (13) Å | µ = 0.95 mm−1 |
c = 15.0625 (14) Å | T = 293 K |
β = 113.306 (7)° | Brown, plate |
V = 1667.1 (3) Å3 | 0.28 × 0.19 × 0.09 mm |
Z = 4 |
Siemens SMART 1000 CCD area-detector diffractometer | 3287 independent reflections |
Radiation source: fine-focus sealed tube | 2747 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
Detector resolution: 8.33 pixels mm-1 | θmax = 26.1°, θmin = 2.0° |
ω scans | h = −13→11 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −12→13 |
Tmin = 0.777, Tmax = 0.919 | l = −17→18 |
9395 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.107 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0646P)2 + 0.2884P] where P = (Fo2 + 2Fc2)/3 |
3287 reflections | (Δ/σ)max < 0.001 |
243 parameters | Δρmax = 0.32 e Å−3 |
0 restraints | Δρmin = −0.37 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.18586 (3) | −0.21765 (3) | −0.03978 (2) | 0.04389 (14) | |
O1W | 0.1224 (2) | −0.2240 (2) | 0.07252 (16) | 0.0665 (5) | |
O1 | 0.2888 (2) | −0.1243 (3) | −0.12013 (14) | 0.1000 (8) | |
O2 | 0.1746 (3) | −0.2632 (2) | −0.2104 (2) | 0.1128 (10) | |
O3 | 0.29007 (19) | −0.1477 (2) | −0.26142 (13) | 0.0713 (5) | |
O4 | −0.0109 (2) | −0.1784 (2) | −0.13457 (15) | 0.0790 (6) | |
O5 | 0.09589 (19) | −0.0221 (2) | −0.05798 (14) | 0.0737 (5) | |
O6 | −0.1064 (2) | −0.0010 (2) | −0.15652 (15) | 0.0917 (7) | |
N1 | 0.21161 (19) | −0.41168 (19) | −0.02963 (13) | 0.0505 (5) | |
N2 | 0.38016 (19) | −0.23061 (18) | 0.06581 (13) | 0.0471 (4) | |
N3 | 0.2513 (2) | −0.1776 (2) | −0.19803 (16) | 0.0620 (6) | |
N4 | −0.0092 (2) | −0.0650 (2) | −0.11710 (15) | 0.0622 (6) | |
C1 | −0.0064 (3) | −0.4612 (3) | −0.1472 (2) | 0.0834 (9) | |
H1A | −0.0123 | −0.3726 | −0.1488 | 0.125* | |
H1B | −0.0718 | −0.4948 | −0.1275 | 0.125* | |
H1C | −0.0200 | −0.4916 | −0.2103 | 0.125* | |
C2 | 0.1257 (3) | −0.4994 (3) | −0.0769 (2) | 0.0621 (6) | |
C3 | 0.1592 (3) | −0.6256 (3) | −0.0607 (3) | 0.0808 (9) | |
H3A | 0.0984 | −0.6856 | −0.0942 | 0.097* | |
C4 | 0.2786 (3) | −0.6602 (3) | 0.0030 (3) | 0.0802 (9) | |
H4A | 0.2999 | −0.7436 | 0.0130 | 0.096* | |
C5 | 0.3708 (3) | −0.5697 (2) | 0.0542 (2) | 0.0614 (6) | |
C6 | 0.5002 (3) | −0.5978 (3) | 0.1212 (2) | 0.0738 (8) | |
H6A | 0.5260 | −0.6799 | 0.1335 | 0.089* | |
C7 | 0.5852 (3) | −0.5077 (3) | 0.1667 (2) | 0.0713 (8) | |
H7A | 0.6694 | −0.5285 | 0.2090 | 0.086* | |
C8 | 0.5482 (2) | −0.3802 (3) | 0.15102 (17) | 0.0577 (6) | |
C9 | 0.6312 (3) | −0.2818 (3) | 0.1978 (2) | 0.0704 (8) | |
H9A | 0.7159 | −0.2977 | 0.2419 | 0.085* | |
C10 | 0.5882 (3) | −0.1636 (3) | 0.17887 (19) | 0.0685 (7) | |
H10A | 0.6435 | −0.0987 | 0.2101 | 0.082* | |
C11 | 0.4603 (2) | −0.1385 (2) | 0.11229 (16) | 0.0548 (6) | |
C12 | 0.4223 (2) | −0.3495 (2) | 0.08496 (15) | 0.0485 (5) | |
C13 | 0.3322 (2) | −0.4459 (2) | 0.03532 (16) | 0.0503 (6) | |
C14 | 0.4097 (3) | −0.0095 (3) | 0.09242 (19) | 0.0665 (7) | |
H14A | 0.3216 | −0.0105 | 0.0449 | 0.100* | |
H14B | 0.4635 | 0.0379 | 0.0686 | 0.100* | |
H14C | 0.4116 | 0.0271 | 0.1510 | 0.100* | |
H2W | 0.106 (4) | −0.160 (5) | 0.097 (3) | 0.138 (17)* | |
H1W | 0.193 (4) | −0.259 (4) | 0.133 (3) | 0.120 (15)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0381 (2) | 0.0428 (2) | 0.0465 (2) | 0.00529 (12) | 0.01216 (14) | 0.00253 (13) |
O1W | 0.0705 (13) | 0.0685 (13) | 0.0679 (12) | 0.0108 (10) | 0.0354 (10) | 0.0050 (10) |
O1 | 0.0888 (15) | 0.159 (3) | 0.0487 (11) | 0.0095 (16) | 0.0233 (10) | −0.0095 (13) |
O2 | 0.135 (2) | 0.0828 (17) | 0.153 (3) | −0.0114 (16) | 0.091 (2) | 0.0156 (16) |
O3 | 0.0768 (12) | 0.0907 (15) | 0.0556 (10) | −0.0085 (11) | 0.0359 (9) | −0.0005 (10) |
O4 | 0.0672 (12) | 0.0735 (13) | 0.0776 (13) | 0.0192 (10) | 0.0087 (10) | −0.0115 (11) |
O5 | 0.0641 (12) | 0.0769 (13) | 0.0686 (12) | 0.0028 (10) | 0.0137 (10) | 0.0057 (10) |
O6 | 0.0738 (13) | 0.0987 (16) | 0.0776 (13) | 0.0471 (13) | 0.0034 (10) | 0.0010 (12) |
N1 | 0.0519 (11) | 0.0484 (11) | 0.0543 (11) | 0.0011 (9) | 0.0242 (9) | 0.0025 (9) |
N2 | 0.0446 (11) | 0.0523 (11) | 0.0434 (10) | 0.0063 (8) | 0.0163 (9) | 0.0026 (8) |
N3 | 0.0638 (13) | 0.0684 (14) | 0.0572 (13) | 0.0226 (12) | 0.0275 (11) | 0.0147 (11) |
N4 | 0.0553 (13) | 0.0703 (15) | 0.0538 (12) | 0.0184 (11) | 0.0139 (10) | 0.0012 (11) |
C1 | 0.0635 (18) | 0.074 (2) | 0.098 (2) | −0.0196 (15) | 0.0167 (16) | −0.0127 (17) |
C2 | 0.0603 (15) | 0.0547 (15) | 0.0758 (17) | −0.0080 (12) | 0.0318 (13) | −0.0033 (13) |
C3 | 0.088 (2) | 0.0537 (17) | 0.110 (2) | −0.0110 (15) | 0.0486 (19) | −0.0081 (17) |
C4 | 0.096 (2) | 0.0469 (16) | 0.114 (2) | 0.0086 (15) | 0.058 (2) | 0.0081 (16) |
C5 | 0.0764 (17) | 0.0526 (15) | 0.0673 (15) | 0.0122 (13) | 0.0415 (14) | 0.0097 (12) |
C6 | 0.082 (2) | 0.0655 (18) | 0.0815 (19) | 0.0349 (16) | 0.0405 (16) | 0.0246 (15) |
C7 | 0.0669 (17) | 0.085 (2) | 0.0629 (16) | 0.0332 (16) | 0.0268 (14) | 0.0197 (15) |
C8 | 0.0519 (14) | 0.0748 (17) | 0.0472 (12) | 0.0185 (12) | 0.0204 (11) | 0.0097 (12) |
C9 | 0.0494 (15) | 0.096 (2) | 0.0539 (15) | 0.0131 (14) | 0.0074 (12) | 0.0013 (14) |
C10 | 0.0510 (14) | 0.085 (2) | 0.0580 (15) | 0.0003 (14) | 0.0089 (12) | −0.0079 (14) |
C11 | 0.0502 (13) | 0.0648 (16) | 0.0455 (12) | 0.0011 (11) | 0.0149 (10) | −0.0036 (11) |
C12 | 0.0493 (13) | 0.0566 (14) | 0.0443 (11) | 0.0113 (11) | 0.0235 (10) | 0.0070 (10) |
C13 | 0.0560 (14) | 0.0526 (13) | 0.0495 (12) | 0.0114 (11) | 0.0287 (11) | 0.0090 (10) |
C14 | 0.0673 (17) | 0.0579 (15) | 0.0656 (16) | −0.0058 (13) | 0.0171 (13) | −0.0092 (13) |
Fe1—O1W | 2.077 (2) | C2—C3 | 1.411 (4) |
Fe1—N1 | 2.115 (2) | C3—C4 | 1.349 (5) |
Fe1—N2 | 2.1244 (19) | C3—H3A | 0.9300 |
Fe1—O4 | 2.133 (2) | C4—C5 | 1.408 (4) |
Fe1—O1 | 2.213 (2) | C4—H4A | 0.9300 |
Fe1—O5 | 2.310 (2) | C5—C13 | 1.400 (3) |
O1W—H2W | 0.84 (5) | C5—C6 | 1.428 (4) |
O1W—H1W | 1.02 (4) | C6—C7 | 1.342 (5) |
O1—N3 | 1.223 (3) | C6—H6A | 0.9300 |
O2—N3 | 1.223 (3) | C7—C8 | 1.432 (4) |
O3—N3 | 1.237 (3) | C7—H7A | 0.9300 |
O4—N4 | 1.252 (3) | C8—C12 | 1.401 (3) |
O5—N4 | 1.247 (3) | C8—C9 | 1.403 (4) |
O6—N4 | 1.223 (3) | C9—C10 | 1.355 (4) |
N1—C2 | 1.335 (3) | C9—H9A | 0.9300 |
N1—C13 | 1.364 (3) | C10—C11 | 1.407 (3) |
N2—C11 | 1.336 (3) | C10—H10A | 0.9300 |
N2—C12 | 1.360 (3) | C11—C14 | 1.489 (4) |
C1—C2 | 1.492 (4) | C12—C13 | 1.435 (3) |
C1—H1A | 0.9600 | C14—H14A | 0.9600 |
C1—H1B | 0.9600 | C14—H14B | 0.9600 |
C1—H1C | 0.9600 | C14—H14C | 0.9600 |
O1W—Fe1—N1 | 89.33 (8) | C3—C2—C1 | 120.7 (3) |
O1W—Fe1—N2 | 87.87 (8) | C4—C3—C2 | 120.7 (3) |
N1—Fe1—N2 | 79.13 (8) | C4—C3—H3A | 119.7 |
O1W—Fe1—O4 | 87.73 (9) | C2—C3—H3A | 119.7 |
N1—Fe1—O4 | 108.66 (8) | C3—C4—C5 | 119.9 (3) |
N2—Fe1—O4 | 171.00 (8) | C3—C4—H4A | 120.1 |
O1W—Fe1—O1 | 151.39 (9) | C5—C4—H4A | 120.1 |
N1—Fe1—O1 | 114.01 (9) | C13—C5—C4 | 117.0 (3) |
N2—Fe1—O1 | 81.03 (8) | C13—C5—C6 | 119.3 (3) |
O4—Fe1—O1 | 99.29 (9) | C4—C5—C6 | 123.6 (3) |
O1W—Fe1—O5 | 81.69 (8) | C7—C6—C5 | 121.2 (3) |
N1—Fe1—O5 | 163.13 (7) | C7—C6—H6A | 119.4 |
N2—Fe1—O5 | 114.54 (7) | C5—C6—H6A | 119.4 |
O4—Fe1—O5 | 56.99 (8) | C6—C7—C8 | 121.0 (3) |
O1—Fe1—O5 | 79.18 (9) | C6—C7—H7A | 119.5 |
Fe1—O1W—H2W | 123 (3) | C8—C7—H7A | 119.5 |
Fe1—O1W—H1W | 111 (2) | C12—C8—C9 | 116.9 (2) |
H2W—O1W—H1W | 97 (4) | C12—C8—C7 | 119.2 (3) |
N3—O1—Fe1 | 104.8 (2) | C9—C8—C7 | 123.9 (2) |
N4—O4—Fe1 | 97.34 (16) | C10—C9—C8 | 120.1 (3) |
N4—O5—Fe1 | 89.11 (15) | C10—C9—H9A | 120.0 |
C2—N1—C13 | 119.0 (2) | C8—C9—H9A | 120.0 |
C2—N1—Fe1 | 128.17 (17) | C9—C10—C11 | 120.5 (3) |
C13—N1—Fe1 | 112.81 (16) | C9—C10—H10A | 119.8 |
C11—N2—C12 | 119.4 (2) | C11—C10—H10A | 119.8 |
C11—N2—Fe1 | 127.95 (16) | N2—C11—C10 | 120.5 (2) |
C12—N2—Fe1 | 112.68 (16) | N2—C11—C14 | 118.2 (2) |
O1—N3—O2 | 117.1 (3) | C10—C11—C14 | 121.3 (2) |
O1—N3—O3 | 121.7 (3) | N2—C12—C8 | 122.6 (2) |
O2—N3—O3 | 121.1 (3) | N2—C12—C13 | 117.66 (19) |
O6—N4—O5 | 122.5 (3) | C8—C12—C13 | 119.7 (2) |
O6—N4—O4 | 121.0 (2) | N1—C13—C5 | 122.8 (2) |
O5—N4—O4 | 116.6 (2) | N1—C13—C12 | 117.7 (2) |
C2—C1—H1A | 109.5 | C5—C13—C12 | 119.5 (2) |
C2—C1—H1B | 109.5 | C11—C14—H14A | 109.5 |
H1A—C1—H1B | 109.5 | C11—C14—H14B | 109.5 |
C2—C1—H1C | 109.5 | H14A—C14—H14B | 109.5 |
H1A—C1—H1C | 109.5 | C11—C14—H14C | 109.5 |
H1B—C1—H1C | 109.5 | H14A—C14—H14C | 109.5 |
N1—C2—C3 | 120.7 (3) | H14B—C14—H14C | 109.5 |
N1—C2—C1 | 118.7 (3) | ||
O1W—Fe1—O1—N3 | −163.61 (17) | Fe1—N1—C2—C3 | −179.52 (19) |
N1—Fe1—O1—N3 | 54.20 (19) | C13—N1—C2—C1 | 179.5 (2) |
N2—Fe1—O1—N3 | 127.98 (19) | Fe1—N1—C2—C1 | 0.5 (4) |
O4—Fe1—O1—N3 | −61.13 (19) | N1—C2—C3—C4 | 0.1 (4) |
O5—Fe1—O1—N3 | −114.75 (18) | C1—C2—C3—C4 | −179.9 (3) |
O1W—Fe1—O4—N4 | 81.21 (17) | C2—C3—C4—C5 | 0.3 (5) |
N1—Fe1—O4—N4 | 169.74 (15) | C3—C4—C5—C13 | −0.2 (4) |
N2—Fe1—O4—N4 | 20.4 (6) | C3—C4—C5—C6 | −178.5 (3) |
O1—Fe1—O4—N4 | −70.89 (18) | C13—C5—C6—C7 | 0.3 (4) |
O5—Fe1—O4—N4 | −0.35 (14) | C4—C5—C6—C7 | 178.6 (3) |
O1W—Fe1—O5—N4 | −92.35 (15) | C5—C6—C7—C8 | 1.3 (4) |
N1—Fe1—O5—N4 | −33.8 (3) | C6—C7—C8—C12 | −1.9 (4) |
N2—Fe1—O5—N4 | −176.15 (14) | C6—C7—C8—C9 | 178.5 (3) |
O4—Fe1—O5—N4 | 0.35 (14) | C12—C8—C9—C10 | 0.5 (4) |
O1—Fe1—O5—N4 | 109.02 (15) | C7—C8—C9—C10 | −179.9 (3) |
O1W—Fe1—N1—C2 | 91.0 (2) | C8—C9—C10—C11 | 0.0 (4) |
N2—Fe1—N1—C2 | 179.0 (2) | C12—N2—C11—C10 | 1.4 (3) |
O4—Fe1—N1—C2 | 3.7 (2) | Fe1—N2—C11—C10 | −178.39 (17) |
O1—Fe1—N1—C2 | −106.0 (2) | C12—N2—C11—C14 | −177.8 (2) |
O5—Fe1—N1—C2 | 33.5 (4) | Fe1—N2—C11—C14 | 2.3 (3) |
O1W—Fe1—N1—C13 | −88.01 (16) | C9—C10—C11—N2 | −1.0 (4) |
N2—Fe1—N1—C13 | −0.05 (14) | C9—C10—C11—C14 | 178.3 (3) |
O4—Fe1—N1—C13 | −175.39 (14) | C11—N2—C12—C8 | −1.0 (3) |
O1—Fe1—N1—C13 | 74.92 (16) | Fe1—N2—C12—C8 | 178.89 (16) |
O5—Fe1—N1—C13 | −145.5 (2) | C11—N2—C12—C13 | 178.5 (2) |
O1W—Fe1—N2—C11 | −89.5 (2) | Fe1—N2—C12—C13 | −1.7 (2) |
N1—Fe1—N2—C11 | −179.2 (2) | C9—C8—C12—N2 | 0.0 (3) |
O4—Fe1—N2—C11 | −28.7 (6) | C7—C8—C12—N2 | −179.7 (2) |
O1—Fe1—N2—C11 | 64.0 (2) | C9—C8—C12—C13 | −179.4 (2) |
O5—Fe1—N2—C11 | −9.7 (2) | C7—C8—C12—C13 | 0.9 (3) |
O1W—Fe1—N2—C12 | 90.66 (15) | C2—N1—C13—C5 | 0.6 (3) |
N1—Fe1—N2—C12 | 0.93 (14) | Fe1—N1—C13—C5 | 179.76 (18) |
O4—Fe1—N2—C12 | 151.4 (5) | C2—N1—C13—C12 | −180.0 (2) |
O1—Fe1—N2—C12 | −115.80 (16) | Fe1—N1—C13—C12 | −0.8 (2) |
O5—Fe1—N2—C12 | 170.52 (14) | C4—C5—C13—N1 | −0.3 (4) |
Fe1—O1—N3—O2 | −1.2 (3) | C6—C5—C13—N1 | 178.2 (2) |
Fe1—O1—N3—O3 | 179.74 (19) | C4—C5—C13—C12 | −179.7 (2) |
Fe1—O5—N4—O6 | 179.4 (2) | C6—C5—C13—C12 | −1.2 (4) |
Fe1—O5—N4—O4 | −0.6 (2) | N2—C12—C13—N1 | 1.7 (3) |
Fe1—O4—N4—O6 | −179.3 (2) | C8—C12—C13—N1 | −178.82 (19) |
Fe1—O4—N4—O5 | 0.6 (3) | N2—C12—C13—C5 | −178.8 (2) |
C13—N1—C2—C3 | −0.5 (4) | C8—C12—C13—C5 | 0.6 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···O2i | 1.01 (4) | 2.46 (4) | 3.089 (4) | 120 (3) |
O1W—H1W···O3i | 1.01 (4) | 1.83 (4) | 2.824 (3) | 166 (4) |
O1W—H2W···O6ii | 0.84 (5) | 1.96 (5) | 2.780 (3) | 167 (5) |
C7—H7A···O6iii | 0.93 | 2.54 | 3.416 (4) | 158 |
Symmetry codes: (i) x, −y−1/2, z+1/2; (ii) −x, −y, −z; (iii) x+1, −y−1/2, z+1/2. |
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