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Both carboxyl­ate groups chelate to the Cd atom in the title compound, [Cd(C9H7O3)2(C6H12N4)2(H2O)]·3H2O. The four O atoms involved in chelation and one water mol­ecule form a penta­gonal plane around the Cd atom, while the N atoms of the hexamethylenetetra­mine ligands occupy the axial sites of the penta­gonal bipyramid. Hydrogen bonds link the mol­ecules of the complex with the solvent water mol­ecules to form a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805016545/ac6174sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805016545/ac6174Isup2.hkl
Contains datablock I

CCDC reference: 274319

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in solvent or counterion
  • R factor = 0.042
  • wR factor = 0.103
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??) <H3'1 PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??) <H3'2
Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.585 0.901 Tmin' and Tmax expected: 0.782 0.899 RR' = 0.746 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.74 PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O3' .. 2.79 Ang. PLAT731_ALERT_1_B Bond Calc 0.87(7), Rep 0.860(10) ...... 7.00 su-Rat O4W -H4W1 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.86(6), Rep 0.860(10) ...... 6.00 su-Rat O4W -H4W2 1.555 1.555 PLAT732_ALERT_1_B Angle Calc 127(2), Rep 127.2(3) ...... 6.67 su-Rat C11 -C12 -C13 1.555 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.87(7), Rep 0.860(10) ...... 7.00 su-Rat O4W -H9# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(6), Rep 0.860(10) ...... 6.00 su-Rat O4W -H10# 1.555 1.555 PLAT736_ALERT_1_B H...A Calc 1.86(7), Rep 1.860(10) ...... 7.00 su-Rat H9# -O4 1.555 1.555 PLAT736_ALERT_1_B H...A Calc 2.08(7), Rep 2.080(10) ...... 7.00 su-Rat H10# -N4 1.555 4.575
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O3' PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10 PLAT731_ALERT_1_C Bond Calc 1.309(16), Rep 1.309(4) ...... 4.00 su-Rat C11 -C12 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.466(11), Rep 1.466(4) ...... 2.75 su-Rat C12 -C13 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O3 -H3O 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O6 -H6O 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 123.9(12), Rep 123.9(3) ...... 4.00 su-Rat C12 -C11 -C10 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 119.2(11), Rep 119.2(3) ...... 3.67 su-Rat C14 -C13 -C12 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 122.9(12), Rep 122.9(3) ...... 4.00 su-Rat C18 -C13 -C12 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 109(6), Rep 109(2) ...... 3.00 su-Rat H4W1 -O4W -H4W2 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O3 -H3O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O6 -H6O 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.98(3), Rep 1.990(10) ...... 3.00 su-Rat H3O -N7 1.555 3.767 PLAT736_ALERT_1_C H...A Calc 1.88(4), Rep 1.870(10) ...... 4.00 su-Rat H6O -O5 1.555 3.566
2 ALERT level A = In general: serious problem 10 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 22 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Aquabis(hexamethylenetetramine-κN)bis(2-hydroxy-trans-cinnamato- κ2O,O')cadmium trihydrate top
Crystal data top
[Cd(C9H7O3)2(C6H12N4)2(H2O)]·3H2OF(000) = 1640
Mr = 791.15Dx = 1.538 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5924 reflections
a = 11.1249 (6) Åθ = 2.2–26.7°
b = 21.926 (1) ŵ = 0.71 mm1
c = 14.6557 (7) ÅT = 295 K
β = 107.096 (1)°Block, colourless
V = 3416.9 (3) Å30.34 × 0.25 × 0.15 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
7680 independent reflections
Radiation source: fine-focus sealed tube6442 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 27.5°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1414
Tmin = 0.585, Tmax = 0.901k = 2428
21045 measured reflectionsl = 1718
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.103H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0538P)2 + 1.0651P]
where P = (Fo2 + 2Fc2)/3
7680 reflections(Δ/σ)max = 0.001
482 parametersΔρmax = 0.70 e Å3
17 restraintsΔρmin = 0.46 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.48061 (2)0.58514 (1)0.79186 (1)0.02887 (8)
O10.5960 (2)0.6730 (1)0.8734 (1)0.0413 (5)
O20.6538 (2)0.5819 (1)0.9326 (2)0.0410 (5)
O31.0148 (2)0.5560 (1)1.1987 (2)0.0453 (5)
O40.3594 (2)0.6482 (1)0.6789 (2)0.0488 (5)
O50.2852 (2)0.5552 (1)0.6530 (2)0.0474 (5)
O60.0950 (2)0.5264 (1)0.3902 (2)0.0571 (6)
O1W0.4938 (2)0.4812 (1)0.8077 (1)0.0359 (4)
O2W0.4998 (3)0.4136 (1)0.6524 (2)0.0557 (6)
O3W0.4825 (5)0.2923 (2)0.6023 (5)0.0815 (15)0.564 (6)
O3'0.5023 (7)0.2836 (3)0.7094 (6)0.0815 (15)0.44
O4W0.4380 (5)0.7312 (2)0.5705 (6)0.179 (2)
N10.3363 (2)0.5948 (1)0.8884 (2)0.0283 (5)
N20.1259 (2)0.5867 (1)0.9082 (2)0.0402 (6)
N30.3094 (2)0.5690 (1)1.0440 (2)0.0388 (6)
N40.2619 (2)0.6719 (1)0.9802 (2)0.0424 (6)
N50.6340 (2)0.5811 (1)0.7002 (2)0.0311 (5)
N60.8007 (3)0.6368 (1)0.6573 (2)0.0486 (7)
N70.8165 (2)0.5264 (1)0.6792 (2)0.0422 (6)
N80.6607 (3)0.5695 (1)0.5407 (2)0.0434 (6)
C10.6704 (3)0.6387 (1)0.9332 (2)0.0336 (6)
C20.7797 (3)0.6669 (1)1.0036 (2)0.0390 (7)
C30.8626 (3)0.6351 (1)1.0678 (2)0.0357 (6)
C40.9776 (3)0.6565 (1)1.1386 (2)0.0335 (6)
C51.0528 (3)0.6153 (1)1.2035 (2)0.0347 (6)
C61.1631 (3)0.6351 (2)1.2697 (2)0.0428 (7)
C71.1991 (3)0.6943 (2)1.2717 (2)0.0515 (8)
C81.1265 (3)0.7356 (2)1.2082 (2)0.0538 (9)
C91.0173 (3)0.7170 (1)1.1431 (2)0.0460 (8)
C100.2788 (3)0.6105 (2)0.6311 (2)0.0408 (7)
C110.1768 (3)0.6367 (2)0.5507 (2)0.0462 (7)
C120.0808 (3)0.6053 (14)0.4989 (2)0.0382 (7)
C130.0251 (3)0.6280 (1)0.4210 (2)0.0363 (6)
C140.1141 (3)0.5867 (1)0.3684 (2)0.0397 (7)
C150.2172 (3)0.6070 (2)0.2954 (2)0.0491 (8)
C160.2321 (3)0.6676 (2)0.2750 (2)0.0607 (10)
C170.1444 (4)0.7095 (2)0.3255 (3)0.0629 (10)
C180.0424 (3)0.6896 (2)0.3973 (2)0.0468 (8)
C190.2036 (3)0.5767 (1)0.8442 (2)0.0360 (6)
C200.3841 (3)0.5589 (1)0.9774 (2)0.0367 (6)
C210.3377 (3)0.6598 (1)0.9154 (2)0.0386 (7)
C220.1790 (3)0.5516 (1)0.9956 (2)0.0402 (7)
C230.1322 (3)0.6516 (1)0.9327 (2)0.0455 (8)
C240.3120 (3)0.6344 (1)1.0656 (2)0.0461 (8)
C250.5710 (3)0.5723 (1)0.5967 (2)0.0352 (6)
C260.7235 (3)0.5301 (1)0.7324 (2)0.0378 (6)
C270.7085 (3)0.6382 (1)0.7109 (2)0.0422 (7)
C280.7328 (3)0.6271 (2)0.5566 (2)0.0507 (8)
C290.8840 (3)0.5849 (2)0.6908 (3)0.0528 (9)
C300.7478 (3)0.5191 (2)0.5776 (2)0.0457 (7)
H3O1.065 (3)0.532 (1)1.237 (2)0.054*
H6O0.162 (2)0.506 (2)0.369 (3)0.069*
H1W10.486 (2)0.464 (1)0.754 (1)0.043*
H1W20.561 (2)0.468 (1)0.848 (1)0.043*
H2W10.493 (3)0.376 (1)0.661 (2)0.067*
H2W20.453 (3)0.424 (1)0.598 (1)0.067*
H3W10.426 (6)0.268 (3)0.611 (5)0.098*0.564 (6)
H3W20.494 (7)0.284 (3)0.549 (3)0.098*0.564 (6)
H3'10.444 (7)0.262 (4)0.672 (5)0.098*0.436 (6)
H3'20.520 (9)0.268 (4)0.765 (3)0.098*0.436 (6)
H4W10.409 (6)0.705 (3)0.603 (5)0.215*
H4W20.381 (5)0.758 (3)0.547 (5)0.215*
H20.78990.70891.00210.047*
H30.84650.59351.06870.043*
H61.21250.60751.31290.051*
H71.27310.70701.31620.062*
H81.15170.77621.20950.065*
H90.96840.74541.10100.055*
H110.18160.67780.53640.055*
H120.07970.56400.51320.046*
H150.27590.57920.26060.059*
H160.30180.68100.22680.073*
H170.15450.75080.31080.076*
H180.01650.71780.43090.056*
H19A0.16920.60000.78610.043*
H19B0.20050.53390.82710.043*
H20A0.38220.51590.96150.044*
H20B0.47090.57011.00840.044*
H21A0.42380.67220.94600.046*
H21B0.30570.68410.85810.046*
H22A0.17590.50850.98000.048*
H22B0.12830.55801.03850.048*
H23A0.08060.65920.97450.055*
H23B0.09810.67520.87500.055*
H24A0.26300.64171.10950.055*
H24B0.39800.64661.09720.055*
H25A0.52260.53480.58750.042*
H25B0.51290.60570.57340.042*
H26A0.76700.53510.79980.045*
H26B0.67690.49210.72470.045*
H27A0.65190.67230.68890.051*
H27B0.75210.64470.77800.051*
H28A0.79240.62650.51980.061*
H28B0.67560.66090.53390.061*
H29A0.92910.59070.75770.063*
H29B0.94550.58340.65570.063*
H30A0.80770.51660.54120.055*
H30B0.70110.48120.56880.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0258 (1)0.0348 (1)0.0239 (1)0.0010 (1)0.0040 (1)0.0004 (1)
O10.036 (1)0.046 (1)0.036 (1)0.003 (1)0.001 (1)0.000 (1)
O20.040 (1)0.037 (1)0.039 (1)0.004 (1)0.000 (1)0.005 (1)
O30.040 (1)0.038 (1)0.049 (1)0.003 (1)0.000 (1)0.002 (1)
O40.043 (1)0.056 (1)0.038 (1)0.004 (1)0.003 (1)0.007 (1)
O50.046 (1)0.052 (1)0.038 (1)0.007 (1)0.003 (1)0.008 (1)
O60.056 (2)0.055 (2)0.053 (1)0.009 (1)0.004 (1)0.014 (1)
O1W0.037 (1)0.036 (1)0.028 (1)0.001 (1)0.001 (1)0.002 (1)
O2W0.062 (2)0.056 (2)0.042 (1)0.012 (1)0.005 (1)0.012 (1)
O3W0.069 (3)0.050 (2)0.118 (4)0.007 (2)0.016 (3)0.012 (3)
O3'0.069 (3)0.050 (2)0.118 (4)0.007 (2)0.016 (3)0.012 (3)
O4W0.134 (4)0.123 (4)0.303 (8)0.035 (3)0.097 (5)0.107 (4)
N10.029 (1)0.030 (1)0.024 (1)0.005 (1)0.005 (1)0.0022 (1)
N20.032 (1)0.051 (2)0.039 (1)0.002 (1)0.012 (1)0.003 (1)
N30.043 (2)0.044 (1)0.032 (1)0.005 (1)0.014 (1)0.007 (1)
N40.054 (2)0.034 (1)0.045 (2)0.000 (1)0.024 (1)0.004 (1)
N50.028 (1)0.036 (1)0.029 (1)0.002 (1)0.007 (1)0.001 (1)
N60.044 (2)0.058 (2)0.049 (2)0.016 (1)0.023 (1)0.008 (1)
N70.031 (1)0.055 (2)0.042 (1)0.004 (1)0.013 (1)0.005 (1)
N80.044 (2)0.056 (2)0.032 (1)0.002 (1)0.014 (1)0.003 (1)
C10.030 (2)0.045 (2)0.025 (1)0.001 (1)0.007 (1)0.004 (1)
C20.040 (2)0.033 (1)0.039 (2)0.005 (1)0.003 (1)0.004 (1)
C30.036 (2)0.032 (1)0.037 (2)0.005 (1)0.006 (1)0.005 (1)
C40.033 (2)0.040 (2)0.027 (1)0.003 (2)0.008 (1)0.002 (1)
C50.031 (2)0.044 (2)0.030 (1)0.000 (1)0.012 (1)0.004 (1)
C60.034 (2)0.055 (2)0.035 (2)0.004 (1)0.005 (1)0.006 (1)
C70.038 (2)0.063 (2)0.045 (2)0.014 (2)0.000 (1)0.013 (2)
C80.060 (2)0.048 (2)0.046 (2)0.022 (2)0.004 (2)0.010 (2)
C90.049 (2)0.045 (2)0.037 (2)0.010 (1)0.001 (1)0.003 (1)
C100.034 (2)0.063 (2)0.026 (1)0.015 (2)0.010 (1)0.005 (1)
C110.045 (2)0.050 (2)0.037 (2)0.007 (2)0.003 (1)0.008 (1)
C120.038 (2)0.048 (2)0.030 (2)0.010 (1)0.011 (1)0.006 (1)
C130.031 (2)0.051 (2)0.028 (1)0.008 (1)0.011 (1)0.004 (1)
C140.034 (2)0.056 (2)0.031 (2)0.002 (1)0.012 (1)0.007 (1)
C150.031 (2)0.075 (2)0.039 (2)0.000 (2)0.008 (1)0.001 (2)
C160.041 (2)0.084 (3)0.047 (2)0.024 (2)0.002 (2)0.009 (2)
C170.066 (3)0.056 (2)0.058 (2)0.028 (2)0.004 (2)0.009 (2)
C180.046 (2)0.050 (2)0.040 (2)0.010 (2)0.005 (1)0.001 (1)
C190.031 (2)0.047 (2)0.029 (1)0.001 (1)0.006 (1)0.003 (1)
C200.034 (2)0.045 (2)0.030 (1)0.010 (1)0.007 (1)0.007 (1)
C210.043 (2)0.035 (2)0.040 (2)0.002 (1)0.010 (1)0.002 (1)
C220.044 (2)0.039 (2)0.042 (2)0.000 (1)0.020 (1)0.004 (1)
C230.046 (2)0.051 (2)0.046 (2)0.018 (2)0.023 (2)0.008 (2)
C240.052 (2)0.056 (2)0.033 (2)0.004 (2)0.017 (1)0.011 (1)
C250.031 (2)0.046 (2)0.027 (1)0.001 (1)0.007 (1)0.004 (1)
C260.031 (2)0.049 (2)0.033 (2)0.004 (1)0.008 (1)0.002 (1)
C270.042 (2)0.043 (2)0.045 (2)0.013 (1)0.016 (1)0.010 (1)
C280.052 (2)0.063 (2)0.045 (2)0.006 (2)0.027 (2)0.003 (2)
C290.028 (2)0.083 (3)0.048 (2)0.007 (2)0.011 (1)0.007 (2)
C300.042 (2)0.058 (2)0.041 (2)0.004 (2)0.018 (1)0.008 (2)
Geometric parameters (Å, º) top
Cd1—O12.426 (2)C15—C161.361 (5)
Cd1—O22.375 (2)C16—C171.386 (5)
Cd1—O42.272 (2)C17—C181.373 (5)
Cd1—O52.588 (2)O3—H3O0.85 (1)
Cd1—O1W2.290 (2)O6—H6O0.85 (1)
Cd1—N12.441 (2)O1W—H1W10.85 (1)
Cd1—N52.465 (2)O1W—H1W20.85 (1)
O1—C11.262 (3)O2W—H2W10.85 (1)
O2—C11.258 (3)O2W—H2W20.85 (1)
O3—C51.363 (4)O3W—H3W10.86 (1)
O4—C101.269 (4)O3W—H3W20.85 (1)
O5—C101.250 (4)O3'—H3'10.86 (1)
O6—C141.362 (4)O3'—H3'20.86 (1)
N1—C211.477 (3)O4W—H4W10.86 (1)
N1—C191.481 (4)O4W—H4W20.86 (1)
N1—C201.483 (3)C2—H20.93
N2—C231.463 (4)C3—H30.93
N2—C221.462 (4)C6—H60.93
N2—C191.467 (4)C7—H70.93
N3—C221.466 (4)C8—H80.93
N3—C241.466 (4)C9—H90.93
N3—C201.473 (3)C11—H110.93
N4—C241.465 (4)C12—H120.93
N4—C211.469 (3)C15—H150.93
N4—C231.475 (4)C16—H160.93
N5—C261.479 (3)C17—H170.93
N5—C251.484 (3)C18—H180.93
N5—C271.485 (3)C19—H19A0.97
N6—C291.459 (4)C19—H19B0.97
N6—C271.464 (4)C20—H20A0.97
N6—C281.462 (4)C20—H20B0.97
N7—C261.469 (4)C21—H21A0.97
N7—C291.469 (4)C21—H21B0.97
N7—C301.469 (4)C22—H22A0.97
N8—C301.463 (4)C22—H22B0.97
N8—C251.468 (4)C23—H23A0.97
N8—C281.479 (4)C23—H23B0.97
C1—C21.479 (4)C24—H24A0.97
C2—C31.309 (4)C24—H24B0.97
C3—C41.468 (4)C25—H25A0.97
C4—C91.394 (4)C25—H25B0.97
C4—C51.397 (4)C26—H26A0.97
C5—C61.392 (4)C26—H26B0.97
C6—C71.356 (4)C27—H27A0.97
C7—C81.379 (5)C27—H27B0.97
C8—C91.367 (4)C28—H28A0.97
C10—C111.490 (4)C28—H28B0.97
C11—C121.309 (4)C29—H29A0.97
C12—C131.466 (4)C29—H29B0.97
C13—C141.394 (4)C30—H30A0.97
C13—C181.395 (4)C30—H30B0.97
C14—C151.391 (4)
O1—Cd1—O254.48 (6)N6—C29—N7112.8 (3)
O1—Cd1—O489.43 (8)N8—C30—N7112.5 (2)
O1—Cd1—O5142.11 (7)C5—O3—H3O115 (2)
O1—Cd1—O1W136.98 (7)C14—O6—H6O112 (3)
O1—Cd1—N189.36 (7)Cd1—O1W—H1W1111 (2)
O1—Cd1—N586.90 (7)Cd1—O1W—H1W2116 (2)
O2—Cd1—O4143.87 (7)H1W1—O1W—H1W2108 (2)
O2—Cd1—O5162.81 (7)H2W1—O2W—H2W2110 (2)
O2—Cd1—O1W82.56 (7)H3W1—O3W—H3W2109 (2)
O2—Cd1—N190.19 (8)H3'1—O3'—H3'2108 (2)
O2—Cd1—N587.56 (8)H4W1—O4W—H4W2109 (2)
O4—Cd1—O553.12 (7)C3—C2—H2118.7
O4—Cd1—O1W133.34 (8)C1—C2—H2118.7
O4—Cd1—N191.09 (8)C2—C3—H3115.8
O4—Cd1—N588.97 (8)C4—C3—H3115.8
O5—Cd1—N186.22 (7)C7—C6—H6119.7
O5—Cd1—N596.79 (7)C5—C6—H6119.7
O5—Cd1—O1W80.89 (7)C6—C7—H7119.9
O1W—Cd1—N193.50 (7)C8—C7—H7119.9
O1W—Cd1—N589.17 (7)C9—C8—H8120.0
N1—Cd1—N5176.26 (7)C7—C8—H8120.0
C1—O1—Cd190.70 (17)C8—C9—H9119.3
C1—O2—Cd193.20 (17)C4—C9—H9119.3
C10—O4—Cd1100.18 (18)C12—C11—H11118.1
C10—O5—Cd185.81 (18)C10—C11—H11118.1
C21—N1—C19107.8 (2)C11—C12—H12116.4
C21—N1—C20107.7 (2)C13—C12—H12116.4
C19—N1—C20107.2 (2)C16—C15—H15120.0
C21—N1—Cd1106.40 (15)C14—C15—H15120.0
C19—N1—Cd1117.69 (16)C15—C16—H16119.7
C20—N1—Cd1109.69 (15)C17—C16—H16119.7
C23—N2—C22108.6 (2)C18—C17—H17120.3
C23—N2—C19107.9 (2)C16—C17—H17120.3
C22—N2—C19108.6 (2)C17—C18—H18119.3
C22—N3—C24108.3 (2)C13—C18—H18119.3
C22—N3—C20108.1 (2)N2—C19—H19A109.1
C24—N3—C20108.2 (2)N1—C19—H19A109.1
C24—N4—C21107.7 (2)N2—C19—H19B109.1
C24—N4—C23107.9 (2)N1—C19—H19B109.1
C21—N4—C23107.9 (2)H19A—C19—H19B107.9
C26—N5—C25107.4 (2)N3—C20—H20A109.2
C26—N5—C27107.6 (2)N1—C20—H20A109.2
C25—N5—C27107.4 (2)N3—C20—H20B109.2
C26—N5—Cd1111.20 (15)N1—C20—H20B109.2
C25—N5—Cd1111.50 (16)H20A—C20—H20B107.9
C27—N5—Cd1111.46 (16)N4—C21—H21A109.1
C29—N6—C27108.2 (3)N1—C21—H21A109.1
C29—N6—C28108.4 (3)N4—C21—H21B109.1
C27—N6—C28108.1 (2)N1—C21—H21B109.1
C26—N7—C29107.9 (2)H21A—C21—H21B107.8
C26—N7—C30107.8 (2)N2—C22—H22A109.2
C29—N7—C30107.9 (3)N3—C22—H22A109.2
C30—N8—C25108.1 (2)N2—C22—H22B109.2
C30—N8—C28108.5 (3)N3—C22—H22B109.2
C25—N8—C28107.6 (2)H22A—C22—H22B107.9
O2—C1—O1121.4 (3)N2—C23—H23A109.1
O2—C1—C2120.5 (3)N4—C23—H23A109.1
O1—C1—C2118.1 (3)N2—C23—H23B109.1
C3—C2—C1122.7 (3)N4—C23—H23B109.1
C2—C3—C4128.4 (3)H23A—C23—H23B107.9
C9—C4—C5117.8 (3)N4—C24—H24A109.1
C9—C4—C3122.4 (3)N3—C24—H24A109.1
C5—C4—C3119.8 (3)N4—C24—H24B109.1
O3—C5—C6122.0 (3)N3—C24—H24B109.1
O3—C5—C4117.9 (2)H24A—C24—H24B107.8
C6—C5—C4120.1 (3)N8—C25—H25A109.1
C7—C6—C5120.5 (3)N5—C25—H25A109.1
C6—C7—C8120.3 (3)N8—C25—H25B109.1
C9—C8—C7119.9 (3)N5—C25—H25B109.1
C8—C9—C4121.4 (3)H25A—C25—H25B107.9
O5—C10—O4120.9 (3)N7—C26—H26A109.1
O5—C10—C11123.3 (3)N5—C26—H26A109.1
O4—C10—C11115.8 (3)N7—C26—H26B109.1
C12—C11—C10123.9 (3)N5—C26—H26B109.1
C11—C12—C13127.2 (3)H26A—C26—H26B107.8
C14—C13—C18117.8 (3)N6—C27—H27A109.1
C14—C13—C12119.2 (3)N5—C27—H27A109.1
C18—C13—C12122.9 (3)N6—C27—H27B109.1
O6—C14—C15121.8 (3)N5—C27—H27B109.1
O6—C14—C13117.6 (3)H27A—C27—H27B107.9
C15—C14—C13120.6 (3)N6—C28—H28A109.2
C16—C15—C14120.1 (3)N8—C28—H28A109.2
C15—C16—C17120.6 (3)N6—C28—H28B109.2
C18—C17—C16119.5 (3)N8—C28—H28B109.2
C17—C18—C13121.5 (3)H28A—C28—H28B107.9
N2—C19—N1112.3 (2)N6—C29—H29A109.0
N3—C20—N1112.1 (2)N7—C29—H29A109.0
N4—C21—N1112.7 (2)N6—C29—H29B109.0
N2—C22—N3111.9 (2)N7—C29—H29B109.0
N2—C23—N4112.3 (2)H29A—C29—H29B107.8
N4—C24—N3112.7 (2)N8—C30—H30A109.1
N8—C25—N5112.4 (2)N7—C30—H30A109.1
N7—C26—N5112.6 (2)N8—C30—H30B109.1
N6—C27—N5112.4 (2)N7—C30—H30B109.1
N6—C28—N8112.2 (2)H30A—C30—H30B107.8
O4—Cd1—O1—C1175.6 (2)Cd1—O5—C10—O41.0 (3)
O1W—Cd1—O1—C11.1 (2)Cd1—O5—C10—C11177.3 (3)
O2—Cd1—O1—C12.6 (2)Cd1—O4—C10—O51.2 (3)
N1—Cd1—O1—C193.3 (2)Cd1—O4—C10—C11177.3 (2)
N5—Cd1—O1—C186.6 (2)O5—C10—C11—C124.0 (5)
O5—Cd1—O1—C1176.3 (2)O4—C10—C11—C12174.5 (3)
O4—Cd1—O2—C10.4 (2)C10—C11—C12—C13177.8 (3)
O1W—Cd1—O2—C1174.8 (2)C11—C12—C13—C14174.8 (3)
O1—Cd1—O2—C12.6 (2)C11—C12—C13—C186.0 (5)
N1—Cd1—O2—C191.7 (2)C18—C13—C14—O6178.3 (3)
N5—Cd1—O2—C185.3 (2)C12—C13—C14—O62.5 (4)
O5—Cd1—O2—C1169.5 (2)C18—C13—C14—C150.7 (4)
O1W—Cd1—O4—C1012.0 (2)C12—C13—C14—C15178.6 (3)
O2—Cd1—O4—C10175.7 (2)O6—C14—C15—C16179.1 (3)
O1—Cd1—O4—C10173.2 (2)C13—C14—C15—C160.2 (5)
N1—Cd1—O4—C1083.8 (2)C14—C15—C16—C170.9 (5)
N5—Cd1—O4—C1099.9 (2)C15—C16—C17—C180.7 (6)
O5—Cd1—O4—C100.6 (2)C16—C17—C18—C130.2 (5)
O4—Cd1—O5—C100.6 (2)C14—C13—C18—C170.9 (5)
O1W—Cd1—O5—C10172.3 (2)C12—C13—C18—C17178.3 (3)
O2—Cd1—O5—C10171.9 (2)C23—N2—C19—N158.9 (3)
O1—Cd1—O5—C109.5 (2)C22—N2—C19—N158.7 (3)
N1—Cd1—O5—C1093.6 (2)C21—N1—C19—N257.7 (3)
N5—Cd1—O5—C1084.2 (2)C20—N1—C19—N257.9 (3)
O4—Cd1—N1—C2162.7 (2)Cd1—N1—C19—N2178.0 (2)
O1W—Cd1—N1—C21163.8 (2)C22—N3—C20—N159.1 (3)
O2—Cd1—N1—C2181.2 (2)C24—N3—C20—N158.0 (3)
O1—Cd1—N1—C2126.7 (2)C21—N1—C20—N357.5 (3)
O5—Cd1—N1—C21115.6 (2)C19—N1—C20—N358.2 (3)
O4—Cd1—N1—C1958.3 (2)Cd1—N1—C20—N3172.9 (2)
O1W—Cd1—N1—C1975.3 (2)C24—N4—C21—N158.5 (3)
O2—Cd1—N1—C19157.8 (2)C23—N4—C21—N157.8 (3)
O1—Cd1—N1—C19147.7 (2)C19—N1—C21—N457.3 (3)
O5—Cd1—N1—C195.36 (18)C20—N1—C21—N458.1 (3)
O4—Cd1—N1—C20178.9 (2)Cd1—N1—C21—N4175.6 (2)
O1W—Cd1—N1—C2047.6 (2)C23—N2—C22—N358.4 (3)
O2—Cd1—N1—C2035.0 (2)C19—N2—C22—N358.7 (3)
O1—Cd1—N1—C2089.5 (2)C24—N3—C22—N258.2 (3)
O5—Cd1—N1—C20128.2 (2)C20—N3—C22—N258.8 (3)
O4—Cd1—N5—C26164.7 (2)C22—N2—C23—N458.2 (3)
O1W—Cd1—N5—C2631.3 (2)C19—N2—C23—N459.4 (3)
O2—Cd1—N5—C2651.3 (2)C24—N4—C23—N257.4 (3)
O1—Cd1—N5—C26105.8 (2)C21—N4—C23—N258.8 (3)
O5—Cd1—N5—C26112.0 (2)C21—N4—C24—N358.7 (3)
O4—Cd1—N5—C2544.8 (2)C23—N4—C24—N357.6 (3)
O1W—Cd1—N5—C2588.6 (2)C22—N3—C24—N458.2 (3)
O2—Cd1—N5—C25171.2 (2)C20—N3—C24—N458.7 (3)
O1—Cd1—N5—C25134.3 (2)C30—N8—C25—N558.3 (3)
O5—Cd1—N5—C257.9 (2)C28—N8—C25—N558.7 (3)
O4—Cd1—N5—C2775.3 (2)C26—N5—C25—N857.6 (3)
O1W—Cd1—N5—C27151.4 (2)C27—N5—C25—N857.9 (3)
O2—Cd1—N5—C2768.8 (2)Cd1—N5—C25—N8179.7 (2)
O1—Cd1—N5—C2714.2 (2)C29—N7—C26—N557.8 (3)
O5—Cd1—N5—C27127.9 (2)C30—N7—C26—N558.5 (3)
Cd1—O2—C1—O14.9 (3)C25—N5—C26—N757.9 (3)
Cd1—O2—C1—C2174.1 (2)C27—N5—C26—N757.6 (3)
Cd1—O1—C1—O24.7 (3)Cd1—N5—C26—N7179.9 (2)
Cd1—O1—C1—C2174.2 (2)C29—N6—C27—N558.3 (3)
O2—C1—C2—C30.4 (5)C28—N6—C27—N558.9 (3)
O1—C1—C2—C3179.4 (3)C26—N5—C27—N657.6 (3)
C1—C2—C3—C4177.0 (3)C25—N5—C27—N657.8 (3)
C2—C3—C4—C93.0 (5)Cd1—N5—C27—N6179.8 (2)
C2—C3—C4—C5178.2 (3)C29—N6—C28—N857.6 (3)
C9—C4—C5—O3179.5 (2)C27—N6—C28—N859.5 (3)
C3—C4—C5—O30.6 (4)C30—N8—C28—N657.4 (3)
C9—C4—C5—C60.0 (4)C25—N8—C28—N659.4 (3)
C3—C4—C5—C6178.9 (2)C27—N6—C29—N758.7 (3)
O3—C5—C6—C7179.1 (3)C28—N6—C29—N758.3 (3)
C4—C5—C6—C70.3 (4)C26—N7—C29—N658.3 (3)
C5—C6—C7—C80.1 (5)C30—N7—C29—N658.0 (3)
C6—C7—C8—C90.4 (5)C25—N8—C30—N758.9 (3)
C7—C8—C9—C40.7 (5)C28—N8—C30—N757.5 (3)
C5—C4—C9—C80.5 (5)C26—N7—C30—N858.8 (3)
C3—C4—C9—C8178.3 (3)C29—N7—C30—N857.5 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3O···N7i0.85 (1)1.99 (1)2.831 (3)176 (3)
O6—H6O···O5ii0.85 (1)1.87 (1)2.701 (3)164 (4)
O1W—H1W1···O2W0.85 (1)1.90 (1)2.735 (3)167 (2)
O1W—H1W2···N3iii0.85 (1)1.98 (1)2.817 (3)168 (3)
O2W—H2W1···O3W0.85 (1)2.01 (2)2.751 (5)145 (3)
O2W—H2W2···N8iv0.85 (1)2.06 (1)2.892 (4)169 (3)
O3W—H3W1···O1v0.86 (1)2.12 (6)2.812 (5)138 (7)
O3W—H3W2···O4Wiv0.85 (1)2.12 (2)2.96 (1)168 (7)
O3—H31···O1v0.86 (1)2.07 (7)2.787 (7)141 (9)
O4W—H4W1···O40.86 (1)1.86 (1)2.722 (5)176 (7)
O4W—H4W2···N4vi0.86 (1)2.08 (1)2.929 (5)171 (6)
Symmetry codes: (i) x+2, y+1, z+2; (ii) x, y+1, z+1; (iii) x+1, y+1, z+2; (iv) x+1, y+1, z+1; (v) x+1, y1/2, z+3/2; (vi) x, y+3/2, z1/2.
 

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