In the title compound, {[Cd(C
3H
5O
3)(H
2O)
3](C
6H
8BO
6)}
n, the Cd atom is seven-coordinate. The Cd—O distances range from 2.290 (3) to 2.518 (2) Å. The structure is stabilized by a network of O—H
O and C—H
O hydrogen bonds involving the H atoms of the lactate in the cation and the O atoms of the borodilactate anion.
Supporting information
CCDC reference: 270454
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.024
- wR factor = 0.052
- Data-to-parameter ratio = 16.5
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.45 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O7
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.07
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.18
From the CIF: _reflns_number_total 3908
Count of symmetry unique reflns 2286
Completeness (_total/calc) 170.95%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1622
Fraction of Friedel pairs measured 0.710
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
6 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 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
1 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Poly[[triaquacadmium(II)-µ
3-lactato] dilactatoboron(1-)]
top
Crystal data top
[Cd(C3H5O3)(H2O)3](C6H8BO6) | F(000) = 888 |
Mr = 442.46 | Dx = 1.636 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 21782 reflections |
a = 8.424 (5) Å | θ = 1.9–27.1° |
b = 10.184 (5) Å | µ = 1.27 mm−1 |
c = 20.943 (5) Å | T = 293 K |
V = 1796.7 (14) Å3 | Block, colorless |
Z = 4 | 0.44 × 0.39 × 0.29 mm |
Data collection top
Stoe IPDS-II diffractometer | 3908 independent reflections |
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus | 3314 reflections with I > 2σ(I) |
Plane graphite monochromator | Rint = 0.048 |
Detector resolution: 6.67 pixels mm-1 | θmax = 27.2°, θmin = 1.9° |
ω scans | h = −10→10 |
Absorption correction: integration (X-RED32; Stoe & Cie, 2002) | k = −13→13 |
Tmin = 0.605, Tmax = 0.710 | l = −26→26 |
23149 measured reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.024 | w = 1/[σ2(Fo2) + (0.0308P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.052 | (Δ/σ)max = 0.001 |
S = 0.93 | Δρmax = 0.42 e Å−3 |
3908 reflections | Δρmin = −0.33 e Å−3 |
237 parameters | Extinction correction: SHELXL97, FC*=KFC[1+0.001XFC2Λ3/SIN(2Θ)]-1/4 |
2 restraints | Extinction coefficient: 0.0266 (7) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack H.D. (1983), 1622 Freidel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: −0.01 (2) |
Special details top
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles |
Refinement. Refinement on F2 for ALL reflections except those flagged by the user
for potential systematic errors. Weighted R-factors wR
and all goodnesses of fit S are based on F2,
conventional R-factors R are based on F, with F
set to zero for negative F2. The observed criterion of F2 >
σ(F2) is used only for calculating -R-factor-obs
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 | |
Cd1 | 0.39565 (3) | 1.16592 (2) | 0.47622 (1) | 0.0470 (1) | |
O7 | 0.5386 (3) | 1.0173 (3) | 0.41388 (14) | 0.0723 (10) | |
O8 | 0.9068 (3) | 1.1581 (3) | 0.45130 (12) | 0.0772 (9) | |
O9 | 0.6659 (2) | 1.20439 (19) | 0.47974 (10) | 0.0512 (6) | |
O10 | 0.3992 (5) | 1.0190 (3) | 0.55945 (13) | 0.0755 (10) | |
O11 | 0.3919 (5) | 1.3086 (3) | 0.39172 (15) | 0.0780 (11) | |
O12 | 0.1930 (3) | 1.0494 (3) | 0.43437 (13) | 0.0612 (9) | |
C7 | 0.7602 (5) | 1.0274 (5) | 0.34145 (19) | 0.0840 (16) | |
C8 | 0.7050 (3) | 1.0202 (3) | 0.40946 (14) | 0.0459 (9) | |
C9 | 0.7612 (3) | 1.1352 (3) | 0.44931 (15) | 0.0472 (10) | |
O1 | 0.1921 (4) | 0.5246 (3) | 0.3802 (2) | 0.1280 (19) | |
O2 | 0.1833 (3) | 0.7044 (2) | 0.32076 (16) | 0.0793 (10) | |
O3 | 0.4110 (3) | 0.80902 (18) | 0.35640 (10) | 0.0570 (7) | |
O4 | 0.3233 (3) | 0.9322 (3) | 0.15389 (12) | 0.0770 (10) | |
O5 | 0.3489 (3) | 0.8163 (2) | 0.24304 (10) | 0.0616 (8) | |
O6 | 0.2017 (3) | 0.9432 (2) | 0.31277 (11) | 0.0610 (8) | |
C1 | 0.4208 (9) | 0.6934 (6) | 0.4566 (2) | 0.137 (3) | |
C2 | 0.4039 (5) | 0.6836 (3) | 0.38512 (17) | 0.0680 (11) | |
C3 | 0.2487 (5) | 0.6289 (4) | 0.3620 (3) | 0.0787 (16) | |
C4 | 0.2292 (7) | 1.1406 (4) | 0.2499 (2) | 0.100 (2) | |
C5 | 0.1861 (4) | 0.9968 (4) | 0.25099 (15) | 0.0615 (11) | |
C6 | 0.2925 (4) | 0.9128 (4) | 0.21004 (16) | 0.0577 (11) | |
B1 | 0.2865 (4) | 0.8221 (4) | 0.31003 (17) | 0.0538 (11) | |
H7 | 0.485 (5) | 0.959 (4) | 0.396 (2) | 0.091 (16)* | |
H7A | 0.72170 | 0.95240 | 0.31840 | 0.1260* | |
H7B | 0.87420 | 1.02830 | 0.34030 | 0.1260* | |
H7C | 0.72020 | 1.10610 | 0.32210 | 0.1260* | |
H8 | 0.74680 | 0.93930 | 0.42840 | 0.0550* | |
H101 | 0.355 (9) | 1.042 (5) | 0.5928 (15) | 0.19 (4)* | |
H102 | 0.483 (5) | 1.003 (4) | 0.5767 (19) | 0.068 (12)* | |
H111 | 0.328 (5) | 1.370 (4) | 0.397 (2) | 0.072 (14)* | |
H112 | 0.471 (5) | 1.334 (5) | 0.3808 (19) | 0.068 (13)* | |
H121 | 0.207 (6) | 1.031 (5) | 0.397 (3) | 0.11 (2)* | |
H122 | 0.102 (6) | 1.090 (4) | 0.435 (2) | 0.089 (14)* | |
H1A | 0.52350 | 0.72820 | 0.46690 | 0.2050* | |
H1B | 0.40950 | 0.60770 | 0.47520 | 0.2050* | |
H1C | 0.34000 | 0.75050 | 0.47320 | 0.2050* | |
H2 | 0.49050 | 0.62950 | 0.36830 | 0.0810* | |
H4A | 0.15700 | 1.18870 | 0.27650 | 0.1500* | |
H4B | 0.22270 | 1.17290 | 0.20690 | 0.1500* | |
H4C | 0.33550 | 1.15170 | 0.26560 | 0.1500* | |
H5 | 0.07600 | 0.98650 | 0.23670 | 0.0740* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0336 (1) | 0.0557 (1) | 0.0517 (1) | 0.0004 (1) | 0.0021 (1) | −0.0106 (1) |
O7 | 0.0356 (11) | 0.0792 (18) | 0.102 (2) | −0.0101 (12) | 0.0109 (12) | −0.0503 (17) |
O8 | 0.0337 (11) | 0.0922 (16) | 0.1057 (17) | −0.0042 (17) | −0.0007 (13) | −0.0489 (16) |
O9 | 0.0338 (9) | 0.0580 (12) | 0.0618 (11) | −0.0008 (8) | 0.0012 (10) | −0.0199 (10) |
O10 | 0.0640 (15) | 0.102 (2) | 0.0606 (14) | 0.020 (2) | 0.0030 (17) | 0.0081 (14) |
O11 | 0.0622 (16) | 0.075 (2) | 0.0968 (19) | 0.0012 (18) | 0.0187 (19) | 0.0189 (14) |
O12 | 0.0377 (13) | 0.0797 (18) | 0.0661 (16) | −0.0007 (12) | 0.0012 (12) | −0.0254 (13) |
C7 | 0.088 (3) | 0.096 (3) | 0.068 (2) | −0.021 (2) | 0.023 (2) | −0.026 (2) |
C8 | 0.0345 (15) | 0.0477 (17) | 0.0556 (17) | 0.0028 (13) | −0.0003 (13) | −0.0078 (14) |
C9 | 0.0296 (13) | 0.056 (2) | 0.0559 (16) | 0.0024 (12) | −0.0031 (12) | −0.0085 (14) |
O1 | 0.0669 (18) | 0.069 (2) | 0.248 (5) | −0.0061 (17) | 0.035 (3) | 0.055 (3) |
O2 | 0.0550 (14) | 0.0548 (15) | 0.128 (2) | −0.0093 (12) | −0.0011 (16) | 0.0053 (15) |
O3 | 0.0690 (14) | 0.0446 (12) | 0.0575 (11) | −0.0100 (12) | −0.0042 (11) | 0.0036 (9) |
O4 | 0.0696 (15) | 0.113 (2) | 0.0485 (14) | 0.0093 (16) | 0.0004 (12) | −0.0037 (14) |
O5 | 0.0683 (16) | 0.0637 (14) | 0.0529 (11) | 0.0126 (11) | −0.0003 (10) | −0.0126 (11) |
O6 | 0.0743 (16) | 0.0559 (13) | 0.0527 (13) | 0.0115 (12) | 0.0088 (12) | −0.0041 (10) |
C1 | 0.207 (7) | 0.125 (4) | 0.079 (3) | −0.017 (5) | −0.015 (4) | 0.049 (3) |
C2 | 0.071 (2) | 0.0530 (19) | 0.080 (2) | −0.002 (2) | 0.012 (2) | 0.0152 (17) |
C3 | 0.057 (2) | 0.056 (2) | 0.123 (4) | −0.0026 (18) | 0.025 (2) | 0.013 (2) |
C4 | 0.147 (5) | 0.058 (3) | 0.096 (3) | 0.008 (3) | 0.020 (3) | 0.007 (2) |
C5 | 0.0605 (18) | 0.071 (2) | 0.0531 (18) | 0.013 (2) | 0.0011 (16) | −0.0006 (17) |
C6 | 0.0493 (19) | 0.074 (2) | 0.0497 (19) | −0.0024 (17) | −0.0039 (15) | −0.0103 (17) |
B1 | 0.055 (2) | 0.050 (2) | 0.0565 (19) | −0.0040 (19) | 0.0019 (16) | −0.0066 (19) |
Geometric parameters (Å, º) top
Cd1—O7 | 2.334 (3) | O5—C6 | 1.292 (4) |
Cd1—O9 | 2.311 (2) | O5—B1 | 1.499 (4) |
Cd1—O10 | 2.297 (3) | O6—B1 | 1.426 (5) |
Cd1—O11 | 2.290 (3) | O6—C5 | 1.410 (4) |
Cd1—O12 | 2.256 (3) | C7—C8 | 1.500 (5) |
Cd1—O8i | 2.351 (3) | C8—C9 | 1.514 (4) |
Cd1—O9i | 2.518 (2) | C7—H7A | 0.9600 |
O7—C8 | 1.405 (4) | C7—H7B | 0.9600 |
O8—C9 | 1.249 (4) | C7—H7C | 0.9600 |
O9—C9 | 1.244 (4) | C8—H8 | 0.9800 |
O7—H7 | 0.84 (4) | C1—C2 | 1.507 (6) |
O10—H101 | 0.83 (4) | C2—C3 | 1.501 (6) |
O10—H102 | 0.81 (4) | C4—C5 | 1.509 (6) |
O11—H112 | 0.75 (4) | C5—C6 | 1.507 (5) |
O11—H111 | 0.83 (4) | C1—H1A | 0.9600 |
O12—H122 | 0.87 (5) | C1—H1B | 0.9600 |
O12—H121 | 0.81 (6) | C1—H1C | 0.9600 |
O1—C3 | 1.225 (5) | C2—H2 | 0.9800 |
O2—C3 | 1.281 (6) | C4—H4A | 0.9600 |
O2—B1 | 1.498 (5) | C4—H4B | 0.9600 |
O3—C2 | 1.413 (4) | C4—H4C | 0.9600 |
O3—B1 | 1.436 (4) | C5—H5 | 0.9800 |
O4—C6 | 1.220 (4) | | |
| | | |
Cd1···O8ii | 4.152 (4) | O7···H121 | 2.82 (5) |
Cd1···H122iii | 3.56 (4) | O8···H7B | 2.6900 |
O1···O11iv | 2.780 (5) | O8···H122viii | 1.82 (5) |
O1···O10v | 2.808 (6) | O9···H122iii | 2.80 (4) |
O2···O3 | 2.318 (4) | O12···H7 | 2.75 (4) |
O3···O7 | 2.665 (4) | C1···H7 | 3.04 (4) |
O3···O2 | 2.318 (4) | C2···H7 | 2.90 (4) |
O4···O10vi | 2.770 (5) | C3···H102v | 2.91 (4) |
O4···O11vii | 2.873 (5) | C3···H111iv | 2.82 (4) |
O5···O6 | 2.311 (3) | C5···H121 | 3.08 (6) |
O6···O12 | 2.768 (4) | C6···H101vi | 2.79 (4) |
O6···O5 | 2.311 (3) | C6···H112vii | 2.87 (4) |
O7···C9 | 2.347 (4) | C9···H122viii | 2.92 (5) |
O7···O3 | 2.665 (4) | B1···H7 | 2.83 (4) |
O7···O12 | 2.961 (4) | B1···H121 | 2.88 (6) |
O7···O9 | 2.585 (4) | H1B···H8v | 2.4900 |
O8···Cd1viii | 4.152 (4) | H1B···O1 | 2.8300 |
O8···O12viii | 2.677 (4) | H2···O4vii | 2.5900 |
O8···O9iii | 2.968 (4) | H4B···O4 | 2.8200 |
O9···O7 | 2.585 (4) | H7···C2 | 2.90 (4) |
O9···C8 | 2.407 (4) | H7···O3 | 1.85 (4) |
O9···O11 | 3.139 (5) | H7···C1 | 3.04 (4) |
O9···O8i | 2.968 (4) | H7···H121 | 2.45 (7) |
O9···O12iii | 3.094 (4) | H7···B1 | 2.83 (4) |
O10···O4ix | 2.770 (5) | H7···H7A | 2.5700 |
O10···O12 | 3.158 (5) | H7A···H7 | 2.5700 |
O10···O1x | 2.808 (6) | H7B···O8 | 2.6900 |
O11···O9 | 3.139 (5) | H7C···O5xi | 2.6000 |
O11···O4xi | 2.873 (5) | H8···H1Bx | 2.4900 |
O11···O1xii | 2.780 (5) | H101···C6ix | 2.79 (5) |
O12···O10 | 3.158 (5) | H101···O4ix | 1.99 (6) |
O12···O6 | 2.768 (4) | H102···C3x | 2.91 (4) |
O12···O8ii | 2.677 (4) | H102···O1x | 2.00 (4) |
O12···O9i | 3.094 (4) | H111···O1xii | 1.98 (4) |
O12···O7 | 2.961 (4) | H111···C3xii | 2.82 (4) |
O1···H102v | 2.00 (4) | H112···C6xi | 2.87 (4) |
O1···H1B | 2.8300 | H112···O4xi | 2.13 (4) |
O1···H111iv | 1.98 (4) | H121···B1 | 2.88 (6) |
O3···H7 | 1.85 (4) | H121···H7 | 2.45 (7) |
O4···H112vii | 2.13 (4) | H121···O6 | 1.98 (6) |
O4···H101vi | 1.99 (6) | H121···C5 | 3.08 (6) |
O4···H4B | 2.8200 | H122···Cd1i | 3.56 (4) |
O4···H2xi | 2.5900 | H122···O8ii | 1.82 (5) |
O5···H7Cvii | 2.6000 | H122···C9ii | 2.92 (5) |
O6···H121 | 1.98 (6) | | |
| | | |
O7—Cd1—O9 | 67.64 (8) | O9—C9—C8 | 121.3 (2) |
O7—Cd1—O10 | 89.73 (11) | C8—C7—H7A | 110.00 |
O7—Cd1—O11 | 89.22 (11) | C8—C7—H7B | 110.00 |
O7—Cd1—O12 | 80.33 (10) | C8—C7—H7C | 109.00 |
O7—Cd1—O8i | 146.64 (9) | H7A—C7—H7B | 109.00 |
O7—Cd1—O9i | 160.35 (8) | H7A—C7—H7C | 109.00 |
O9—Cd1—O10 | 94.21 (12) | H7B—C7—H7C | 109.00 |
O9—Cd1—O11 | 86.03 (12) | C7—C8—H8 | 108.00 |
O9—Cd1—O12 | 147.87 (9) | C9—C8—H8 | 108.00 |
O8i—Cd1—O9 | 79.09 (8) | O7—C8—H8 | 108.00 |
O9—Cd1—O9i | 131.03 (7) | O3—C2—C1 | 111.0 (3) |
O10—Cd1—O11 | 178.75 (11) | O3—C2—C3 | 103.6 (3) |
O10—Cd1—O12 | 87.83 (12) | C1—C2—C3 | 115.3 (4) |
O8i—Cd1—O10 | 90.35 (10) | O1—C3—O2 | 124.3 (4) |
O9i—Cd1—O10 | 94.23 (10) | O1—C3—C2 | 124.1 (4) |
O11—Cd1—O12 | 91.32 (12) | O2—C3—C2 | 111.7 (3) |
O8i—Cd1—O11 | 90.91 (10) | O6—C5—C4 | 111.5 (3) |
O9i—Cd1—O11 | 86.54 (11) | O6—C5—C6 | 104.3 (3) |
O8i—Cd1—O12 | 133.01 (9) | C4—C5—C6 | 113.5 (3) |
O9i—Cd1—O12 | 80.60 (8) | O4—C6—O5 | 124.1 (3) |
O8i—Cd1—O9i | 52.72 (8) | O4—C6—C5 | 125.7 (3) |
Cd1—O7—C8 | 122.6 (2) | O5—C6—C5 | 110.3 (3) |
Cd1iii—O8—C9 | 97.2 (2) | C2—C1—H1B | 109.00 |
Cd1—O9—C9 | 121.56 (18) | C2—C1—H1C | 109.00 |
Cd1—O9—Cd1iii | 149.06 (9) | H1A—C1—H1B | 110.00 |
Cd1iii—O9—C9 | 89.35 (15) | H1A—C1—H1C | 110.00 |
C8—O7—H7 | 122 (3) | H1B—C1—H1C | 109.00 |
Cd1—O7—H7 | 116 (3) | C2—C1—H1A | 109.00 |
Cd1—O10—H101 | 117 (3) | O3—C2—H2 | 109.00 |
Cd1—O10—H102 | 119 (3) | C3—C2—H2 | 109.00 |
H101—O10—H102 | 94 (6) | C1—C2—H2 | 109.00 |
Cd1—O11—H111 | 113 (3) | C5—C4—H4B | 109.00 |
Cd1—O11—H112 | 116 (3) | C5—C4—H4C | 109.00 |
H111—O11—H112 | 111 (5) | H4A—C4—H4C | 109.00 |
H121—O12—H122 | 105 (5) | H4B—C4—H4C | 110.00 |
Cd1—O12—H122 | 114 (3) | H4A—C4—H4B | 109.00 |
Cd1—O12—H121 | 113 (4) | C5—C4—H4A | 110.00 |
C3—O2—B1 | 109.4 (3) | C4—C5—H5 | 109.00 |
C2—O3—B1 | 109.9 (3) | C6—C5—H5 | 109.00 |
C6—O5—B1 | 110.0 (3) | O6—C5—H5 | 109.00 |
C5—O6—B1 | 110.1 (3) | O2—B1—O6 | 113.3 (3) |
O7—C8—C9 | 107.0 (2) | O3—B1—O6 | 114.8 (3) |
O7—C8—C7 | 111.9 (3) | O5—B1—O6 | 104.3 (3) |
C7—C8—C9 | 112.9 (3) | O3—B1—O5 | 111.9 (3) |
O8—C9—C8 | 118.0 (3) | O2—B1—O3 | 104.4 (3) |
O8—C9—O9 | 120.7 (3) | O2—B1—O5 | 108.2 (3) |
| | | |
O9—Cd1—O7—C8 | 1.0 (2) | Cd1—O9—C9—C8 | −1.3 (4) |
O10—Cd1—O7—C8 | −93.6 (3) | Cd1iii—O9—C9—C8 | 177.2 (3) |
O11—Cd1—O7—C8 | 87.1 (3) | Cd1—O9—C9—O8 | 179.4 (2) |
O12—Cd1—O7—C8 | 178.5 (3) | Cd1iii—O9—C9—O8 | −2.1 (3) |
O8i—Cd1—O7—C8 | −3.4 (4) | C3—O2—B1—O6 | −131.7 (4) |
O9—Cd1iii—O8—C9 | −1.22 (18) | C3—O2—B1—O3 | −6.2 (4) |
O7iii—Cd1iii—O8—C9 | 173.7 (2) | C3—O2—B1—O5 | 113.2 (4) |
O9iii—Cd1iii—O8—C9 | 169.5 (2) | B1—O2—C3—C2 | 0.1 (5) |
O10iii—Cd1iii—O8—C9 | −96.3 (2) | B1—O2—C3—O1 | −179.7 (5) |
O11iii—Cd1iii—O8—C9 | 83.7 (2) | B1—O3—C2—C1 | −134.3 (4) |
O12iii—Cd1iii—O8—C9 | −8.9 (3) | B1—O3—C2—C3 | −10.0 (4) |
O7—Cd1—O9—C9 | 0.2 (2) | C2—O3—B1—O2 | 10.1 (3) |
O10—Cd1—O9—C9 | 88.2 (2) | C2—O3—B1—O5 | −106.7 (3) |
O11—Cd1—O9—C9 | −90.6 (2) | C2—O3—B1—O6 | 134.7 (3) |
O12—Cd1—O9—C9 | −4.4 (3) | C6—O5—B1—O6 | −6.5 (3) |
O8i—Cd1—O9—C9 | 177.7 (2) | B1—O5—C6—C5 | 0.6 (4) |
O9i—Cd1—O9—C9 | −172.5 (2) | C6—O5—B1—O3 | −131.1 (3) |
O7—Cd1—O9—Cd1iii | −176.9 (2) | B1—O5—C6—O4 | −179.9 (3) |
O10—Cd1—O9—Cd1iii | −88.97 (19) | C6—O5—B1—O2 | 114.4 (3) |
O11—Cd1—O9—Cd1iii | 92.27 (19) | C5—O6—B1—O5 | 10.1 (3) |
O12—Cd1—O9—Cd1iii | 178.42 (17) | C5—O6—B1—O3 | 132.9 (3) |
O8i—Cd1—O9—Cd1iii | 0.58 (18) | B1—O6—C5—C6 | −9.7 (4) |
O9i—Cd1—O9—Cd1iii | 10.4 (2) | B1—O6—C5—C4 | −132.6 (3) |
O8—Cd1iii—O9—Cd1 | 178.8 (2) | C5—O6—B1—O2 | −107.4 (3) |
O9iii—Cd1iii—O9—Cd1 | 166.68 (15) | C7—C8—C9—O8 | −55.2 (4) |
O10iii—Cd1iii—O9—Cd1 | −94.0 (2) | C7—C8—C9—O9 | 125.5 (3) |
O11iii—Cd1iii—O9—Cd1 | 85.0 (2) | O7—C8—C9—O9 | 2.0 (4) |
O12iii—Cd1iii—O9—Cd1 | −6.92 (18) | O7—C8—C9—O8 | −178.7 (3) |
O8—Cd1iii—O9—C9 | 1.21 (18) | C1—C2—C3—O2 | 127.6 (5) |
O9iii—Cd1iii—O9—C9 | −10.9 (2) | C1—C2—C3—O1 | −52.7 (6) |
O10iii—Cd1iii—O9—C9 | 88.43 (19) | O3—C2—C3—O2 | 6.1 (5) |
O11iii—Cd1iii—O9—C9 | −92.57 (19) | O3—C2—C3—O1 | −174.2 (5) |
O12iii—Cd1iii—O9—C9 | 175.52 (19) | O6—C5—C6—O4 | −173.9 (3) |
Cd1—O7—C8—C9 | −1.8 (3) | O6—C5—C6—O5 | 5.6 (4) |
Cd1—O7—C8—C7 | −125.9 (3) | C4—C5—C6—O4 | −52.3 (5) |
Cd1iii—O8—C9—O9 | 2.3 (3) | C4—C5—C6—O5 | 127.2 (3) |
Cd1iii—O8—C9—C8 | −177.1 (2) | | |
Symmetry codes: (i) x−1/2, −y+5/2, −z+1; (ii) x−1, y, z; (iii) x+1/2, −y+5/2, −z+1; (iv) x, y−1, z; (v) x−1/2, −y+3/2, −z+1; (vi) −x+1/2, −y+2, z−1/2; (vii) −x+1, y−1/2, −z+1/2; (viii) x+1, y, z; (ix) −x+1/2, −y+2, z+1/2; (x) x+1/2, −y+3/2, −z+1; (xi) −x+1, y+1/2, −z+1/2; (xii) x, y+1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O7—H7···O3 | 0.84 (4) | 1.85 (4) | 2.665 (4) | 167 (4) |
O10—H101···O4ix | 0.83 (4) | 1.99 (6) | 2.770 (5) | 157 (7) |
O10—H102···O1x | 0.81 (4) | 2.00 (4) | 2.808 (6) | 177 (4) |
O11—H111···O1xii | 0.83 (4) | 1.98 (4) | 2.780 (5) | 162 (4) |
O11—H112···O4xi | 0.75 (4) | 2.13 (4) | 2.873 (5) | 171 (5) |
O12—H121···O6 | 0.81 (6) | 1.98 (6) | 2.768 (4) | 164 (5) |
O12—H122···O8ii | 0.87 (5) | 1.82 (5) | 2.677 (4) | 169 (4) |
C2—H2···O4vii | 0.98 | 2.59 | 3.536 (5) | 162 |
Symmetry codes: (ii) x−1, y, z; (vii) −x+1, y−1/2, −z+1/2; (ix) −x+1/2, −y+2, z+1/2; (x) x+1/2, −y+3/2, −z+1; (xi) −x+1, y+1/2, −z+1/2; (xii) x, y+1, z. |