The title coordination polymer, {[Cu2(C6H15N2O)2(C10H8N2)](ClO4)2}n, was synthesized from 4,4′-bipyridine, N-hydroxypropyl-1,3-propanediamine and copper(II) perchlorate. Structural analysis shows that each copper ion is coordinated by the 4,4′-bipyridine molecule through one N atom, and by two N-hydroxypropyl-1,3-propanediamine ligands through the O atom and two N atoms of one, and the O atom from the second, giving a distorted square-pyramidal geometry. There are centres of inversion at the mid-points of the Cu2O2 ring and the bridging ligand.
Supporting information
CCDC reference: 633689
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.015 Å
- Disorder in main residue
- R factor = 0.066
- wR factor = 0.210
- Data-to-parameter ratio = 13.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 45 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2
PLAT301_ALERT_3_C Main Residue Disorder ......................... 16.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 17.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15
PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1 .. N3 .. 2.68 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.15 Ratio
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
19 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
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
8 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
Poly[[dicopper(II)-µ-4,4'-bipyridyl-bis[µ-
N-(hydroxylpropyl)propane-1,3- diamine]] bis(perchlorate)]
top
Crystal data top
[Cu2(C6H15N2O)2(C10H8N2)](ClO4)2 | F(000) = 1536 |
Mr = 744.56 | Dx = 1.575 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 11.989 (2) Å | Cell parameters from 1023 reflections |
b = 19.699 (3) Å | θ = 2.5–17.9° |
c = 13.297 (3) Å | µ = 1.58 mm−1 |
β = 91.175 (3)° | T = 293 K |
V = 3139.7 (10) Å3 | Block, blue |
Z = 4 | 0.40 × 0.32 × 0.28 mm |
Data collection top
Bruker SMART 1000 CCD area-detector diffractometer | 2748 independent reflections |
Radiation source: fine-focus sealed tube | 1223 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.083 |
φ and ω scans | θmax = 25.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −13→14 |
Tmin = 0.570, Tmax = 0.665 | k = −23→21 |
8102 measured reflections | l = −15→14 |
Refinement top
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)] = 0.066 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.210 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.096P)2 + ] where P = (Fo2 + 2Fc2)/3 |
2748 reflections | (Δ/σ)max < 0.001 |
210 parameters | Δρmax = 0.56 e Å−3 |
21 restraints | Δρmin = −0.38 e Å−3 |
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 | Occ. (<1) |
Cu1 | 0.72678 (9) | 0.32492 (5) | 0.01942 (7) | 0.0570 (4) | |
Cl1 | 0.5000 | 0.0801 (3) | 0.2500 | 0.1163 (16) | |
Cl2 | 0.5000 | 0.5154 (3) | 0.2500 | 0.1332 (18) | |
N1 | 0.7316 (9) | 0.3841 (4) | 0.1391 (6) | 0.113 (3) | |
H1 | 0.6580 | 0.3954 | 0.1393 | 0.135* | |
N2 | 0.7357 (7) | 0.4038 (3) | −0.0742 (5) | 0.079 (2) | |
H2A | 0.7704 | 0.3898 | −0.1299 | 0.095* | |
H2B | 0.6656 | 0.4153 | −0.0929 | 0.095* | |
N3 | 0.5274 (6) | 0.3118 (4) | 0.0296 (6) | 0.071 (2) | |
O1 | 0.3963 (9) | 0.1098 (6) | 0.2402 (8) | 0.196 (5) | |
O2 | 0.5053 (19) | 0.0770 (11) | 0.3658 (10) | 0.176 (8) | 0.50 |
O3 | 0.506 (3) | 0.0153 (7) | 0.2172 (13) | 0.160 (12) | 0.50 |
O4 | 0.5899 (12) | 0.5577 (6) | 0.2374 (9) | 0.228 (7) | |
O5 | 0.4805 (12) | 0.4786 (7) | 0.1659 (10) | 0.271 (8) | |
O6 | 0.7677 (5) | 0.2422 (2) | 0.0876 (4) | 0.0579 (15) | |
C1 | 0.8070 (9) | 0.2329 (5) | 0.1867 (7) | 0.084 (3) | |
H1A | 0.8744 | 0.2056 | 0.1859 | 0.101* | |
H1B | 0.7516 | 0.2081 | 0.2240 | 0.101* | |
C2 | 0.8319 (12) | 0.2990 (6) | 0.2397 (7) | 0.106 (4) | |
H2C | 0.8535 | 0.2896 | 0.3090 | 0.127* | |
H2D | 0.8945 | 0.3208 | 0.2078 | 0.127* | |
C3 | 0.7359 (15) | 0.3460 (6) | 0.2381 (8) | 0.130 (5) | |
H3A | 0.7432 | 0.3779 | 0.2934 | 0.156* | |
H3B | 0.6673 | 0.3206 | 0.2462 | 0.156* | |
C4 | 0.774 (2) | 0.4487 (7) | 0.1493 (13) | 0.120 (8) | 0.689 (16) |
H4A | 0.8541 | 0.4452 | 0.1628 | 0.144* | 0.689 (16) |
H4B | 0.7414 | 0.4698 | 0.2074 | 0.144* | 0.689 (16) |
C5 | 0.756 (2) | 0.4940 (8) | 0.0611 (12) | 0.107 (7) | 0.689 (16) |
H5A | 0.7958 | 0.5363 | 0.0739 | 0.128* | 0.689 (16) |
H5B | 0.6776 | 0.5046 | 0.0555 | 0.128* | 0.689 (16) |
C6 | 0.7932 (18) | 0.4665 (8) | −0.0373 (13) | 0.099 (6) | 0.689 (16) |
H6A | 0.8725 | 0.4571 | −0.0320 | 0.119* | 0.689 (16) |
H6B | 0.7828 | 0.5016 | −0.0878 | 0.119* | 0.689 (16) |
C4' | 0.824 (3) | 0.4296 (18) | 0.121 (3) | 0.120 (8) | 0.311 (16) |
H4'1 | 0.8899 | 0.4021 | 0.1132 | 0.144* | 0.311 (16) |
H4'2 | 0.8353 | 0.4566 | 0.1817 | 0.144* | 0.311 (16) |
C5' | 0.816 (4) | 0.478 (2) | 0.032 (3) | 0.107 (7) | 0.311 (16) |
H5'1 | 0.8815 | 0.4724 | −0.0083 | 0.128* | 0.311 (16) |
H5'2 | 0.8176 | 0.5246 | 0.0580 | 0.128* | 0.311 (16) |
C6' | 0.711 (4) | 0.470 (2) | −0.036 (3) | 0.099 (6) | 0.311 (16) |
H6'1 | 0.6429 | 0.4705 | 0.0022 | 0.119* | 0.311 (16) |
H6'2 | 0.7071 | 0.5039 | −0.0886 | 0.119* | 0.311 (16) |
C7 | 0.4961 (9) | 0.2528 (6) | 0.0654 (9) | 0.100 (4) | |
H7 | 0.5492 | 0.2269 | 0.1000 | 0.120* | |
C8 | 0.3899 (8) | 0.2267 (5) | 0.0551 (7) | 0.083 (3) | |
H8 | 0.3739 | 0.1841 | 0.0813 | 0.099* | |
C9 | 0.3074 (7) | 0.2633 (4) | 0.0060 (6) | 0.057 (2) | |
C10 | 0.3401 (8) | 0.3243 (5) | −0.0299 (8) | 0.080 (3) | |
H10 | 0.2885 | 0.3516 | −0.0639 | 0.096* | |
C11 | 0.4494 (9) | 0.3468 (5) | −0.0169 (8) | 0.089 (3) | |
H11 | 0.4681 | 0.3890 | −0.0428 | 0.107* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0587 (7) | 0.0559 (7) | 0.0566 (7) | −0.0017 (5) | 0.0010 (5) | −0.0001 (5) |
Cl1 | 0.089 (3) | 0.097 (3) | 0.164 (5) | 0.000 | 0.030 (3) | 0.000 |
Cl2 | 0.138 (5) | 0.127 (4) | 0.133 (4) | 0.000 | −0.031 (4) | 0.000 |
N1 | 0.188 (11) | 0.064 (5) | 0.086 (6) | −0.026 (6) | −0.009 (6) | −0.007 (5) |
N2 | 0.101 (6) | 0.065 (5) | 0.072 (5) | 0.004 (4) | 0.020 (4) | 0.004 (4) |
N3 | 0.060 (5) | 0.077 (5) | 0.077 (5) | −0.007 (4) | 0.006 (4) | 0.014 (4) |
O1 | 0.175 (8) | 0.206 (8) | 0.210 (8) | 0.064 (7) | 0.044 (7) | 0.064 (7) |
O2 | 0.21 (2) | 0.20 (2) | 0.122 (16) | −0.021 (18) | 0.024 (15) | 0.021 (15) |
O3 | 0.22 (2) | 0.098 (11) | 0.16 (3) | 0.001 (19) | −0.05 (3) | −0.031 (13) |
O4 | 0.301 (18) | 0.211 (11) | 0.170 (10) | −0.100 (11) | −0.056 (13) | 0.022 (10) |
O5 | 0.200 (13) | 0.310 (16) | 0.304 (15) | −0.057 (12) | 0.001 (11) | −0.212 (14) |
O6 | 0.066 (4) | 0.062 (3) | 0.045 (3) | 0.009 (3) | −0.009 (3) | −0.001 (3) |
C1 | 0.115 (9) | 0.072 (6) | 0.063 (6) | −0.008 (6) | −0.018 (6) | 0.007 (5) |
C2 | 0.145 (12) | 0.118 (9) | 0.053 (6) | −0.031 (8) | −0.031 (7) | 0.003 (6) |
C3 | 0.221 (18) | 0.102 (9) | 0.066 (8) | −0.001 (10) | −0.010 (9) | −0.012 (7) |
C4 | 0.23 (2) | 0.056 (10) | 0.076 (13) | 0.014 (12) | −0.011 (12) | −0.024 (8) |
C5 | 0.18 (2) | 0.051 (10) | 0.093 (13) | 0.002 (11) | 0.002 (13) | −0.024 (9) |
C6 | 0.120 (17) | 0.068 (8) | 0.110 (11) | −0.027 (13) | −0.009 (15) | 0.025 (8) |
C4' | 0.23 (2) | 0.056 (10) | 0.076 (13) | 0.014 (12) | −0.011 (12) | −0.024 (8) |
C5' | 0.18 (2) | 0.051 (10) | 0.093 (13) | 0.002 (11) | 0.002 (13) | −0.024 (9) |
C6' | 0.120 (17) | 0.068 (8) | 0.110 (11) | −0.027 (13) | −0.009 (15) | 0.025 (8) |
C7 | 0.046 (7) | 0.118 (9) | 0.134 (10) | −0.001 (6) | 0.001 (6) | 0.048 (7) |
C8 | 0.050 (6) | 0.084 (6) | 0.114 (8) | −0.003 (5) | 0.003 (5) | 0.042 (6) |
C9 | 0.048 (5) | 0.065 (5) | 0.059 (5) | 0.006 (4) | 0.008 (4) | 0.010 (4) |
C10 | 0.062 (7) | 0.068 (6) | 0.110 (8) | −0.009 (5) | −0.013 (5) | 0.022 (6) |
C11 | 0.075 (8) | 0.059 (6) | 0.135 (9) | −0.004 (5) | 0.005 (7) | 0.012 (6) |
Geometric parameters (Å, º) top
Cu1—O6 | 1.923 (5) | C1—H1A | 0.9700 |
Cu1—O6i | 1.944 (5) | C1—H1B | 0.9700 |
Cu1—N1 | 1.973 (8) | C2—C3 | 1.476 (17) |
Cu1—N2 | 1.996 (6) | C2—H2C | 0.9700 |
Cu1—N3 | 2.411 (8) | C2—H2D | 0.9700 |
Cu1—Cu1i | 3.0498 (19) | C3—H3A | 0.9700 |
Cl1—O3 | 1.352 (12) | C3—H3B | 0.9700 |
Cl1—O3ii | 1.352 (12) | C4—C5 | 1.486 (15) |
Cl1—O1ii | 1.378 (9) | C4—H4A | 0.9700 |
Cl1—O1 | 1.378 (9) | C4—H4B | 0.9700 |
Cl1—O2 | 1.541 (13) | C5—C6 | 1.492 (16) |
Cl1—O2ii | 1.541 (13) | C5—H5A | 0.9700 |
Cl2—O5 | 1.349 (9) | C5—H5B | 0.9700 |
Cl2—O5ii | 1.349 (9) | C6—H6A | 0.9700 |
Cl2—O4ii | 1.375 (10) | C6—H6B | 0.9700 |
Cl2—O4 | 1.375 (10) | C4'—C5' | 1.53 (2) |
N1—C4 | 1.378 (14) | C4'—H4'1 | 0.9700 |
N1—C4' | 1.44 (2) | C4'—H4'2 | 0.9700 |
N1—C3 | 1.515 (12) | C5'—C6' | 1.54 (2) |
N1—H1 | 0.9100 | C5'—H5'1 | 0.9700 |
N2—C6' | 1.43 (4) | C5'—H5'2 | 0.9700 |
N2—C6 | 1.492 (19) | C6'—H6'1 | 0.9700 |
N2—H2A | 0.9000 | C6'—H6'2 | 0.9700 |
N2—H2B | 0.9000 | C7—C8 | 1.377 (13) |
N3—C11 | 1.307 (11) | C7—H7 | 0.9300 |
N3—C7 | 1.313 (11) | C8—C9 | 1.377 (11) |
O2—O3ii | 1.65 (2) | C8—H8 | 0.9300 |
O3—O3ii | 0.89 (4) | C9—C10 | 1.355 (11) |
O3—O2ii | 1.65 (2) | C9—C9iii | 1.478 (16) |
O6—C1 | 1.403 (9) | C10—C11 | 1.391 (13) |
O6—Cu1i | 1.944 (5) | C10—H10 | 0.9300 |
C1—C2 | 1.507 (12) | C11—H11 | 0.9300 |
| | | |
O6—Cu1—O6i | 75.9 (2) | O6—C1—H1B | 109.1 |
O6—Cu1—N1 | 96.7 (3) | C2—C1—H1B | 109.1 |
O6i—Cu1—N1 | 172.4 (3) | H1A—C1—H1B | 107.8 |
O6—Cu1—N2 | 159.6 (3) | C3—C2—C1 | 112.9 (10) |
O6i—Cu1—N2 | 94.0 (3) | C3—C2—H2C | 109.0 |
N1—Cu1—N2 | 92.4 (3) | C1—C2—H2C | 109.0 |
O6—Cu1—N3 | 97.2 (3) | C3—C2—H2D | 109.0 |
O6i—Cu1—N3 | 91.0 (2) | C1—C2—H2D | 109.0 |
N1—Cu1—N3 | 91.8 (4) | H2C—C2—H2D | 107.8 |
N2—Cu1—N3 | 100.6 (3) | C2—C3—N1 | 109.6 (11) |
O6—Cu1—Cu1i | 38.19 (14) | C2—C3—H3A | 109.8 |
O6i—Cu1—Cu1i | 37.71 (14) | N1—C3—H3A | 109.8 |
N1—Cu1—Cu1i | 134.9 (3) | C2—C3—H3B | 109.8 |
N2—Cu1—Cu1i | 129.5 (2) | N1—C3—H3B | 109.8 |
N3—Cu1—Cu1i | 95.17 (19) | H3A—C3—H3B | 108.2 |
O3—Cl1—O1ii | 112.3 (17) | N1—C4—C5 | 115.5 (14) |
O3ii—Cl1—O1ii | 115.0 (15) | N1—C4—H4A | 108.4 |
O3—Cl1—O1 | 115.0 (15) | C5—C4—H4A | 108.4 |
O3ii—Cl1—O1 | 112.3 (17) | N1—C4—H4B | 108.4 |
O1ii—Cl1—O1 | 129.7 (12) | C5—C4—H4B | 108.4 |
O3—Cl1—O2 | 106.4 (10) | H4A—C4—H4B | 107.5 |
O3ii—Cl1—O2 | 69.0 (11) | C4—C5—C6 | 115.6 (14) |
O1ii—Cl1—O2 | 84.5 (9) | C4—C5—H5A | 108.4 |
O1—Cl1—O2 | 97.5 (8) | C6—C5—H5A | 108.4 |
O3—Cl1—O2ii | 69.0 (11) | C4—C5—H5B | 108.4 |
O3ii—Cl1—O2ii | 106.4 (10) | C6—C5—H5B | 108.4 |
O1ii—Cl1—O2ii | 97.5 (8) | H5A—C5—H5B | 107.4 |
O1—Cl1—O2ii | 84.5 (9) | C5—C6—N2 | 116.5 (15) |
O2—Cl1—O2ii | 175.4 (16) | C5—C6—H6A | 108.2 |
O5—Cl2—O5ii | 114.9 (15) | N2—C6—H6A | 108.2 |
O5—Cl2—O4ii | 107.7 (8) | C5—C6—H6B | 108.2 |
O5ii—Cl2—O4ii | 110.3 (8) | N2—C6—H6B | 108.2 |
O5—Cl2—O4 | 110.3 (8) | H6A—C6—H6B | 107.3 |
O5ii—Cl2—O4 | 107.7 (8) | N1—C4'—C5' | 119 (4) |
O4ii—Cl2—O4 | 105.4 (13) | N1—C4'—H4'1 | 107.6 |
C4—N1—C3 | 111.5 (10) | C5'—C4'—H4'1 | 107.6 |
C4'—N1—C3 | 116 (2) | N1—C4'—H4'2 | 107.6 |
C4—N1—Cu1 | 129.0 (10) | C5'—C4'—H4'2 | 107.6 |
C4'—N1—Cu1 | 104.2 (18) | H4'1—C4'—H4'2 | 107.0 |
C3—N1—Cu1 | 114.1 (6) | C4'—C5'—C6' | 115 (4) |
C4—N1—H1 | 97.7 | C4'—C5'—H5'1 | 108.5 |
C4'—N1—H1 | 126.3 | C6'—C5'—H5'1 | 108.5 |
C3—N1—H1 | 97.7 | C4'—C5'—H5'2 | 108.5 |
Cu1—N1—H1 | 97.7 | C6'—C5'—H5'2 | 108.5 |
C6'—N2—Cu1 | 118.2 (18) | H5'1—C5'—H5'2 | 107.5 |
C6—N2—Cu1 | 118.0 (8) | N2—C6'—C5' | 98 (3) |
C6'—N2—H2A | 132.4 | N2—C6'—H6'1 | 112.2 |
C6—N2—H2A | 107.8 | C5'—C6'—H6'1 | 112.2 |
Cu1—N2—H2A | 107.8 | N2—C6'—H6'2 | 112.2 |
C6'—N2—H2B | 70.9 | C5'—C6'—H6'2 | 112.2 |
C6—N2—H2B | 107.8 | H6'1—C6'—H6'2 | 109.8 |
Cu1—N2—H2B | 107.8 | N3—C7—C8 | 124.4 (9) |
H2A—N2—H2B | 107.1 | N3—C7—H7 | 117.8 |
C11—N3—C7 | 115.6 (9) | C8—C7—H7 | 117.8 |
C11—N3—Cu1 | 128.1 (7) | C9—C8—C7 | 120.3 (9) |
C7—N3—Cu1 | 114.0 (6) | C9—C8—H8 | 119.8 |
Cl1—O2—O3ii | 50.1 (8) | C7—C8—H8 | 119.8 |
O3ii—O3—Cl1 | 70.9 (8) | C10—C9—C8 | 114.9 (8) |
O3ii—O3—O2ii | 130.4 (16) | C10—C9—C9iii | 123.4 (9) |
Cl1—O3—O2ii | 60.9 (8) | C8—C9—C9iii | 121.7 (9) |
C1—O6—Cu1 | 129.1 (5) | C9—C10—C11 | 121.2 (9) |
C1—O6—Cu1i | 125.6 (5) | C9—C10—H10 | 119.4 |
Cu1—O6—Cu1i | 104.1 (2) | C11—C10—H10 | 119.4 |
O6—C1—C2 | 112.7 (7) | N3—C11—C10 | 123.6 (9) |
O6—C1—H1A | 109.1 | N3—C11—H11 | 118.2 |
C2—C1—H1A | 109.1 | C10—C11—H11 | 118.2 |
Symmetry codes: (i) −x+3/2, −y+1/2, −z; (ii) −x+1, y, −z+1/2; (iii) −x+1/2, −y+1/2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1···N3 | 0.91 | 2.68 | 3.163 (12) | 114 |
N2—H2A···O1iv | 0.90 | 2.32 | 3.173 (14) | 159 |
N2—H2B···O4v | 0.90 | 2.47 | 3.119 (13) | 129 |
Symmetry codes: (iv) x+1/2, −y+1/2, z−1/2; (v) x, −y+1, z−1/2. |