The crystalline structure of a new three-dimensional coordination polymer based on LaIII and 1,4-phenylenediacetate ligands is described.
Supporting information
CCDC reference: 1875083
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- R factor = 0.030
- wR factor = 0.068
- Data-to-parameter ratio = 16.2
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT260_ALERT_2_B Large Average Ueq of Residue Including Ow4 0.154 Check
PLAT417_ALERT_2_B Short Inter D-H..H-D Hw1A ..Hw1A . 1.91 Ang.
1-x,-y,1-z = 2_656 Check
PLAT417_ALERT_2_B Short Inter D-H..H-D Hw2B ..Hw4A . 1.90 Ang.
x,y,1+z = 1_556 Check
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.72 Report
PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 --C1 . 5.5 s.u.
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O4 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of La1 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Ow1 0.133 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Ow3 0.133 Check
PLAT417_ALERT_2_C Short Inter D-H..H-D Hw1B ..Hw3B . 2.11 Ang.
1-x,-y,1-z = 2_656 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.165 Check
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 10 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report
PLAT971_ALERT_2_C Check Calcd Resid. Dens. 1.30A From O4 1.83 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens. 1.33A From O6 1.75 eA-3
PLAT976_ALERT_2_C Check Calcd Resid. Dens. 0.85A From Ow3 -0.49 eA-3
PLAT976_ALERT_2_C Check Calcd Resid. Dens. 0.76A From Ow3 -0.42 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density. 0 Info
Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info
PLAT005_ALERT_5_G No Embedded Refinement Details Found in the CIF Please Do !
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 2.00 Check
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note) 0.001 Degree
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check
PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) La1 --O1 . 7.1 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) La1 --O5_b . 14.0 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) La1 --O3_c . 8.0 s.u.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 Note
PLAT794_ALERT_5_G Tentative Bond Valency for La1 (III) . 3.11 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 18 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 6 Note
0 ALERT level A = Most likely a serious problem - resolve or explain
3 ALERT level B = A potentially serious problem, consider carefully
15 ALERT level C = Check. Ensure it is not caused by an omission or oversight
14 ALERT level G = General information/check it is not something unexpected
5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
18 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
3 ALERT type 5 Informative message, check
Data collection: COLLECT (Bruker, 2004); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: WinGX (Farrugia, 2012).
Poly[[tetraaquatris(µ-1,4-phenylenediacetato)dilanthanum(III)] octahydrate]
top
Crystal data top
[La2(C10H8O4)3(H2O)4]·8H2O | Z = 1 |
Mr = 1070.05 | F(000) = 534 |
Triclinic, P1 | Dx = 1.768 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.1197 (2) Å | Cell parameters from 15558 reflections |
b = 11.1231 (2) Å | θ = 2.9–27.5° |
c = 11.9434 (2) Å | µ = 2.18 mm−1 |
α = 107.049 (1)° | T = 293 K |
β = 107.729 (1)° | Prism, colorless |
γ = 106.622 (1)° | 0.08 × 0.06 × 0.05 mm |
V = 1005.21 (3) Å3 | |
Data collection top
Nonius KappaCCD diffractometer | 3751 reflections with I > 2σ(I) |
Radiation source: Enraf Nonius FR590 | Rint = 0.045 |
Horizonally mounted graphite crystal monochromator | θmax = 27.5°, θmin = 3.6° |
Detector resolution: 9 pixels mm-1 | h = −10→11 |
CCD rotation images, thick slices scans | k = −14→14 |
4588 measured reflections | l = −15→15 |
4588 independent reflections | |
Refinement top
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Secondary atom site location: dual |
R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: mixed |
wR(F2) = 0.068 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0308P)2] where P = (Fo2 + 2Fc2)/3 |
4588 reflections | (Δ/σ)max = 0.001 |
283 parameters | Δρmax = 1.76 e Å−3 |
18 restraints | Δρmin = −0.65 e Å−3 |
0 constraints | |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
La1 | 0.75090 (2) | 0.52031 (2) | 0.47969 (2) | 0.02048 (7) | |
O5 | 0.4472 (3) | 0.3677 (2) | 0.4069 (2) | 0.0332 (6) | |
O3 | 1.0575 (3) | 0.5881 (3) | 0.6253 (2) | 0.0323 (6) | |
O1 | 0.7627 (3) | 0.3041 (3) | 0.5311 (2) | 0.0336 (6) | |
O6 | 0.8146 (3) | 0.7579 (3) | 0.6435 (3) | 0.0362 (6) | |
O2 | 0.7422 (3) | 0.4674 (3) | 0.6736 (2) | 0.0351 (6) | |
O4 | 0.6840 (3) | 0.3616 (3) | 0.2490 (2) | 0.0415 (7) | |
O7 | 0.5690 (4) | 0.5882 (4) | 0.3233 (3) | 0.0486 (8) | |
H7A | 0.468 (3) | 0.558 (4) | 0.307 (5) | 0.058* | |
H7B | 0.591 (5) | 0.651 (4) | 0.302 (5) | 0.058* | |
O8 | 0.9316 (4) | 0.7051 (3) | 0.4326 (4) | 0.0503 (8) | |
H8A | 0.947 (6) | 0.785 (3) | 0.470 (4) | 0.060* | |
H8B | 1.026 (4) | 0.712 (4) | 0.435 (5) | 0.060* | |
C6 | 0.6834 (4) | 0.7426 (3) | 0.6621 (3) | 0.0260 (7) | |
C11 | 0.8165 (4) | 0.3436 (3) | 0.2659 (3) | 0.0261 (7) | |
C1 | 0.7640 (4) | 0.3589 (4) | 0.6405 (4) | 0.0315 (8) | |
C13 | 0.6579 (5) | 0.1147 (4) | 0.0739 (4) | 0.0340 (9) | |
C12 | 0.8247 (5) | 0.2382 (4) | 0.1565 (4) | 0.0390 (9) | |
H12A | 0.857342 | 0.281262 | 0.102898 | 0.058* | |
H12B | 0.910563 | 0.207990 | 0.192279 | 0.058* | |
C14 | 0.6017 (5) | 0.0190 (4) | 0.1196 (4) | 0.0427 (10) | |
H14 | 0.669560 | 0.030195 | 0.201149 | 0.051* | |
C8 | 0.8472 (5) | 0.9325 (4) | 0.8881 (4) | 0.0340 (9) | |
C10 | 0.9564 (5) | 1.0646 (4) | 0.9217 (4) | 0.0433 (10) | |
H10 | 0.928413 | 1.109955 | 0.869797 | 0.052* | |
C15 | 0.5547 (5) | 0.0946 (4) | −0.0469 (4) | 0.0412 (10) | |
H15 | 0.589046 | 0.157191 | −0.080797 | 0.049* | |
C7 | 0.6832 (5) | 0.8578 (4) | 0.7675 (4) | 0.0445 (11) | |
H7C | 0.660724 | 0.923722 | 0.734480 | 0.067* | |
H7D | 0.592152 | 0.819798 | 0.789973 | 0.067* | |
C9 | 0.8927 (6) | 0.8687 (4) | 0.9685 (4) | 0.0461 (11) | |
H9 | 0.820475 | 0.779508 | 0.948162 | 0.055* | |
C3 | 0.8997 (5) | 0.3972 (4) | 0.8732 (4) | 0.0392 (9) | |
C4 | 1.0738 (6) | 0.4427 (5) | 0.9267 (4) | 0.0514 (11) | |
H4 | 1.125405 | 0.405378 | 0.878263 | 0.062* | |
C5 | 0.8281 (6) | 0.4561 (5) | 0.9477 (4) | 0.0501 (11) | |
H5 | 0.711419 | 0.427472 | 0.913133 | 0.060* | |
C2 | 0.7931 (6) | 0.2928 (4) | 0.7347 (4) | 0.0460 (10) | |
H2A | 0.684726 | 0.235879 | 0.727251 | 0.069* | |
H2B | 0.848359 | 0.233001 | 0.711571 | 0.069* | |
OW1 | 0.6313 (10) | 0.0072 (5) | 0.4440 (6) | 0.1327 (17) | |
HW1A | 0.589 (11) | −0.025 (9) | 0.491 (8) | 0.159* | |
HW1B | 0.639 (13) | −0.072 (6) | 0.411 (8) | 0.159* | |
OW2 | 0.5351 (5) | 0.6185 (4) | 0.9718 (4) | 0.0741 (11) | |
HW2A | 0.476 (7) | 0.639 (6) | 0.920 (5) | 0.111* | |
HW2B | 0.622 (6) | 0.678 (5) | 1.033 (5) | 0.111* | |
OW3 | 0.0357 (9) | 0.0056 (6) | 0.3870 (6) | 0.1327 (17) | |
HW3A | 0.059 (10) | 0.059 (7) | 0.354 (7) | 0.159* | |
HW3B | 0.122 (7) | 0.023 (10) | 0.447 (6) | 0.159* | |
OW4 | 0.7105 (10) | 0.7873 (7) | 0.2433 (6) | 0.154 (3) | |
HW4A | 0.649 (10) | 0.805 (11) | 0.192 (8) | 0.185* | |
HW4B | 0.810 (5) | 0.831 (11) | 0.255 (10) | 0.185* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
La1 | 0.01729 (10) | 0.02001 (10) | 0.01850 (10) | 0.00633 (7) | 0.00482 (7) | 0.00498 (7) |
O5 | 0.0242 (13) | 0.0258 (13) | 0.0312 (13) | 0.0032 (10) | 0.0034 (11) | 0.0040 (11) |
O3 | 0.0227 (13) | 0.0340 (14) | 0.0229 (12) | 0.0074 (11) | 0.0027 (10) | 0.0011 (11) |
O1 | 0.0352 (14) | 0.0353 (14) | 0.0339 (14) | 0.0161 (12) | 0.0168 (12) | 0.0155 (12) |
O6 | 0.0247 (13) | 0.0283 (13) | 0.0415 (15) | 0.0089 (10) | 0.0129 (12) | −0.0005 (11) |
O2 | 0.0403 (15) | 0.0427 (15) | 0.0332 (14) | 0.0254 (13) | 0.0173 (12) | 0.0200 (12) |
O4 | 0.0267 (14) | 0.0515 (17) | 0.0253 (13) | 0.0175 (12) | 0.0040 (11) | −0.0052 (12) |
O7 | 0.0425 (17) | 0.075 (2) | 0.067 (2) | 0.0390 (17) | 0.0345 (17) | 0.0532 (18) |
O8 | 0.0456 (18) | 0.0523 (18) | 0.088 (2) | 0.0315 (16) | 0.0434 (18) | 0.0469 (19) |
C6 | 0.0228 (17) | 0.0219 (17) | 0.0260 (17) | 0.0100 (14) | 0.0051 (14) | 0.0052 (14) |
C11 | 0.0187 (16) | 0.0250 (17) | 0.0236 (16) | 0.0060 (13) | 0.0062 (14) | 0.0018 (14) |
C1 | 0.0184 (17) | 0.041 (2) | 0.0332 (19) | 0.0099 (15) | 0.0083 (15) | 0.0177 (17) |
C13 | 0.0261 (19) | 0.030 (2) | 0.0297 (19) | 0.0117 (16) | 0.0070 (16) | −0.0041 (16) |
C12 | 0.0233 (18) | 0.040 (2) | 0.0318 (19) | 0.0098 (16) | 0.0074 (16) | −0.0057 (17) |
C14 | 0.039 (2) | 0.044 (2) | 0.028 (2) | 0.0198 (19) | 0.0002 (18) | 0.0047 (18) |
C8 | 0.031 (2) | 0.0293 (19) | 0.0290 (19) | 0.0102 (16) | 0.0138 (16) | −0.0032 (16) |
C10 | 0.042 (2) | 0.033 (2) | 0.037 (2) | 0.0058 (18) | 0.0114 (19) | 0.0059 (18) |
C15 | 0.043 (2) | 0.037 (2) | 0.031 (2) | 0.0133 (19) | 0.0076 (18) | 0.0078 (17) |
C7 | 0.026 (2) | 0.040 (2) | 0.043 (2) | 0.0127 (17) | 0.0102 (18) | −0.0078 (19) |
C9 | 0.042 (2) | 0.0225 (19) | 0.048 (2) | −0.0033 (17) | 0.016 (2) | 0.0006 (18) |
C3 | 0.043 (2) | 0.044 (2) | 0.035 (2) | 0.0206 (19) | 0.0123 (18) | 0.0260 (18) |
C4 | 0.051 (3) | 0.073 (3) | 0.041 (2) | 0.037 (2) | 0.022 (2) | 0.023 (2) |
C5 | 0.032 (2) | 0.077 (3) | 0.042 (2) | 0.024 (2) | 0.0112 (19) | 0.027 (2) |
C2 | 0.055 (3) | 0.040 (2) | 0.039 (2) | 0.017 (2) | 0.012 (2) | 0.0233 (19) |
OW1 | 0.192 (4) | 0.069 (2) | 0.109 (3) | 0.009 (3) | 0.079 (3) | 0.028 (2) |
OW2 | 0.063 (3) | 0.086 (3) | 0.074 (3) | 0.032 (2) | 0.020 (2) | 0.043 (2) |
OW3 | 0.192 (4) | 0.069 (2) | 0.109 (3) | 0.009 (3) | 0.079 (3) | 0.028 (2) |
OW4 | 0.158 (6) | 0.115 (4) | 0.103 (4) | −0.017 (4) | −0.019 (4) | 0.084 (4) |
Geometric parameters (Å, º) top
La1—O5 | 2.507 (2) | C12—H12B | 0.9700 |
La1—O5i | 2.905 (3) | C14—H14 | 0.9300 |
La1—O3ii | 2.781 (2) | C14—C15iii | 1.399 (6) |
La1—O3 | 2.545 (2) | C8—C10 | 1.373 (6) |
La1—O1 | 2.673 (2) | C8—C7 | 1.509 (5) |
La1—O6 | 2.559 (2) | C8—C9 | 1.388 (6) |
La1—O2 | 2.569 (2) | C10—H10 | 0.9300 |
La1—O4 | 2.566 (2) | C10—C9iv | 1.382 (6) |
La1—O7 | 2.543 (3) | C15—H15 | 0.9300 |
La1—O8 | 2.562 (3) | C7—H7C | 0.9700 |
La1—C11 | 3.066 (3) | C7—H7D | 0.9700 |
La1—C1 | 2.988 (4) | C9—H9 | 0.9300 |
O5—C6i | 1.255 (4) | C3—C4 | 1.385 (6) |
O3—C11ii | 1.264 (4) | C3—C5 | 1.381 (6) |
O1—C1 | 1.264 (4) | C3—C2 | 1.509 (6) |
O6—C6 | 1.256 (4) | C4—H4 | 0.9300 |
O2—C1 | 1.248 (4) | C4—C5v | 1.391 (6) |
O4—C11 | 1.246 (4) | C5—H5 | 0.9300 |
O7—H7A | 0.824 (19) | C2—H2A | 0.9700 |
O7—H7B | 0.806 (18) | C2—H2B | 0.9700 |
O8—H8A | 0.815 (19) | OW1—HW1A | 0.87 (2) |
O8—H8B | 0.833 (19) | OW1—HW1B | 0.88 (2) |
C6—C7 | 1.512 (5) | OW2—HW2A | 0.821 (19) |
C11—C12 | 1.516 (5) | OW2—HW2B | 0.81 (2) |
C1—C2 | 1.514 (5) | OW3—HW3A | 0.82 (2) |
C13—C12 | 1.507 (5) | OW3—HW3B | 0.81 (2) |
C13—C14 | 1.376 (6) | OW4—HW4A | 0.81 (2) |
C13—C15 | 1.371 (5) | OW4—HW4B | 0.84 (2) |
C12—H12A | 0.9700 | | |
| | | |
O5—La1—O5i | 61.48 (9) | C11—O4—La1 | 101.3 (2) |
O5—La1—O3 | 146.45 (9) | La1—O7—H7A | 116 (3) |
O5—La1—O3ii | 118.58 (7) | La1—O7—H7B | 133 (3) |
O5—La1—O1 | 75.87 (8) | H7A—O7—H7B | 109 (3) |
O5—La1—O6 | 107.86 (8) | La1—O8—H8A | 118 (3) |
O5—La1—O2 | 75.29 (8) | La1—O8—H8B | 122 (3) |
O5—La1—O4 | 80.33 (8) | H8A—O8—H8B | 104 (3) |
O5—La1—O7 | 71.93 (9) | O5i—C6—La1 | 68.28 (18) |
O5—La1—O8 | 140.13 (9) | O5i—C6—O6 | 120.2 (3) |
O5i—La1—C11 | 156.28 (8) | O5i—C6—C7 | 120.1 (3) |
O5—La1—C11 | 98.48 (8) | O6—C6—La1 | 52.33 (16) |
O5—La1—C1 | 75.84 (9) | O6—C6—C7 | 119.7 (3) |
O5i—La1—C1 | 88.69 (9) | C7—C6—La1 | 169.6 (2) |
O3—La1—O5i | 118.22 (7) | O3ii—C11—La1 | 65.08 (17) |
O3ii—La1—O5i | 179.00 (7) | O3ii—C11—C12 | 120.3 (3) |
O3—La1—O3ii | 61.11 (8) | O4—C11—La1 | 55.16 (17) |
O3—La1—O1 | 73.20 (8) | O4—C11—O3ii | 119.9 (3) |
O3—La1—O6 | 80.93 (8) | O4—C11—C12 | 119.8 (3) |
O3—La1—O2 | 74.87 (8) | C12—C11—La1 | 171.2 (2) |
O3—La1—O4 | 108.82 (8) | O1—C1—La1 | 63.39 (19) |
O3—La1—O8 | 73.39 (9) | O1—C1—C2 | 119.8 (3) |
O3ii—La1—C11 | 24.36 (8) | O2—C1—La1 | 58.58 (18) |
O3—La1—C11 | 85.47 (8) | O2—C1—O1 | 121.5 (3) |
O3—La1—C1 | 70.64 (9) | O2—C1—C2 | 118.7 (3) |
O3ii—La1—C1 | 90.37 (9) | C2—C1—La1 | 172.4 (3) |
O1—La1—O5i | 109.68 (7) | C14—C13—C12 | 120.5 (4) |
O1—La1—O3ii | 69.49 (8) | C15—C13—C12 | 122.1 (4) |
O1—La1—C11 | 74.29 (9) | C15—C13—C14 | 117.4 (4) |
O1—La1—C1 | 25.01 (9) | C11—C12—H12A | 109.2 |
O6—La1—O5i | 46.41 (7) | C11—C12—H12B | 109.2 |
O6—La1—O3ii | 133.56 (8) | C13—C12—C11 | 112.0 (3) |
O6—La1—O1 | 126.21 (9) | C13—C12—H12A | 109.2 |
O6—La1—O2 | 78.86 (9) | C13—C12—H12B | 109.2 |
O6—La1—O4 | 149.49 (10) | H12A—C12—H12B | 107.9 |
O6—La1—O8 | 71.55 (10) | C13—C14—H14 | 119.1 |
O6—La1—C11 | 149.62 (9) | C13—C14—C15iii | 121.8 (4) |
O6—La1—C1 | 101.90 (10) | C15iii—C14—H14 | 119.1 |
O2—La1—O5i | 66.57 (8) | C10—C8—C7 | 121.6 (4) |
O2—La1—O3ii | 112.44 (8) | C10—C8—C9 | 117.8 (4) |
O2—La1—O1 | 49.39 (8) | C9—C8—C7 | 120.6 (4) |
O2—La1—C11 | 123.42 (9) | C8—C10—H10 | 119.5 |
O2—La1—C1 | 24.50 (9) | C8—C10—C9iv | 121.1 (4) |
O4—La1—O5i | 132.95 (7) | C9iv—C10—H10 | 119.5 |
O4—La1—O3ii | 47.75 (7) | C13—C15—C14iii | 120.7 (4) |
O4—La1—O1 | 84.13 (9) | C13—C15—H15 | 119.6 |
O4—La1—O2 | 131.27 (9) | C14iii—C15—H15 | 119.6 |
O4—La1—C11 | 23.49 (8) | C6—C7—H7C | 108.9 |
O4—La1—C1 | 108.61 (10) | C6—C7—H7D | 108.9 |
O7—La1—O5i | 70.81 (9) | C8—C7—C6 | 113.4 (3) |
O7—La1—O3 | 141.53 (10) | C8—C7—H7C | 108.9 |
O7—La1—O3ii | 110.19 (9) | C8—C7—H7D | 108.9 |
O7—La1—O1 | 142.43 (10) | H7C—C7—H7D | 107.7 |
O7—La1—O6 | 82.59 (10) | C8—C9—H9 | 119.4 |
O7—La1—O2 | 134.87 (9) | C10iv—C9—C8 | 121.1 (4) |
O7—La1—O4 | 71.95 (10) | C10iv—C9—H9 | 119.4 |
O7—La1—O8 | 68.46 (10) | C4—C3—C2 | 120.7 (4) |
O7—La1—C11 | 91.69 (10) | C5—C3—C4 | 118.0 (4) |
O7—La1—C1 | 147.21 (10) | C5—C3—C2 | 121.2 (4) |
O8—La1—O5i | 108.04 (8) | C3—C4—H4 | 119.8 |
O8—La1—O3ii | 72.59 (9) | C3—C4—C5v | 120.4 (4) |
O8—La1—O1 | 138.11 (8) | C5v—C4—H4 | 119.8 |
O8—La1—O2 | 139.28 (10) | C3—C5—C4v | 121.6 (4) |
O8—La1—O4 | 83.41 (11) | C3—C5—H5 | 119.2 |
O8—La1—C11 | 78.57 (10) | C4v—C5—H5 | 119.2 |
O8—La1—C1 | 144.03 (10) | C1—C2—H2A | 109.0 |
C1—La1—C11 | 98.95 (10) | C1—C2—H2B | 109.0 |
La1—O5—La1i | 118.52 (9) | C3—C2—C1 | 112.8 (3) |
C6i—O5—La1i | 88.1 (2) | C3—C2—H2A | 109.0 |
C6i—O5—La1 | 153.4 (2) | C3—C2—H2B | 109.0 |
La1—O3—La1ii | 118.89 (8) | H2A—C2—H2B | 107.8 |
C11ii—O3—La1 | 150.5 (2) | HW1A—OW1—HW1B | 88 (7) |
C11ii—O3—La1ii | 90.56 (19) | HW2A—OW2—HW2B | 121 (5) |
C1—O1—La1 | 91.6 (2) | HW3A—OW3—HW3B | 108 (4) |
C6—O6—La1 | 104.8 (2) | HW4A—OW4—HW4B | 107 (4) |
C1—O2—La1 | 96.9 (2) | | |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (iii) −x+1, −y, −z; (iv) −x+2, −y+2, −z+2; (v) −x+2, −y+1, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
OW1—HW1A···OW1vi | 0.87 (9) | 2.40 (11) | 3.067 (13) | 133 (9) |
OW1—HW1B···OW4vii | 0.89 (9) | 2.54 (10) | 3.298 (11) | 145 (7) |
OW2—HW2A···O4i | 0.82 (6) | 2.10 (6) | 2.895 (5) | 164 (6) |
OW2—HW2B···OW4viii | 0.82 (6) | 2.20 (5) | 2.855 (8) | 137 (5) |
OW3—HW3A···O6i | 0.82 (8) | 2.02 (8) | 2.780 (8) | 154 (7) |
OW3—HW3B···OW1vi | 0.81 (7) | 2.40 (8) | 3.162 (11) | 156 (8) |
OW4—HW4A···OW2ix | 0.81 (10) | 2.49 (9) | 2.855 (8) | 109 (9) |
O7—H7A···O2i | 0.82 (4) | 1.95 (4) | 2.741 (5) | 161 (5) |
O7—H7B···OW4 | 0.81 (5) | 2.03 (5) | 2.800 (9) | 160 (5) |
OW4—HW4B···OW3x | 0.84 (9) | 2.11 (10) | 2.824 (11) | 143 (8) |
O8—H8A···OW3i | 0.82 (4) | 2.38 (4) | 3.175 (8) | 165 (4) |
O8—H8B···O1ii | 0.83 (4) | 1.92 (4) | 2.725 (5) | 163 (5) |
C7—H7D···O4i | 0.97 | 2.54 | 3.442 (6) | 154 |
C12—H12B···O6ii | 0.97 | 2.51 | 3.406 (6) | 154 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (vi) −x+1, −y, −z+1; (vii) x, y−1, z; (viii) x, y, z+1; (ix) x, y, z−1; (x) x+1, y+1, z. |