Bis(4-formyl­benzoato-κ2O,O′)(1,10-phenanthroline-κ2N,N′)cadmium(II)–bis­(μ2-4-formyl­benzoato-κ2O:O′)­bis­[(4-formyl­benzoato-κ2O,O′)(1,10-phenanthroline-κ2N,N′)cadmium(II)] (1/1)

Deng, Z.-P.; Gao, S.; Ng, S.W.

doi:10.1107/S1600536806048082

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Bis(4-formylbenzoato-κ²O,O′)(1,10-phenanthroline-κ²N,N′)cadmium(II)–bis(μ₂-4-formylbenzoato-κ²O:O′)bis[(4-formylbenzoato-κ²O,O′)(1,10-phenanthroline-κ²N,N′)cadmium(II)] (1/1)

Z.-P. Deng, S. Gao and S. W. Ng

The title compound, [Cd(C₈H₅O₃)₂(C₁₂H₈N₂)][Cd₂(C₈H₅O₃)₄(C₁₂H₈N₂)₂], having the empirical formulation bis(4-formylbenzoato)(1,10-phenanthroline)cadmium(II), is a 1/1 cocrystal consisting of mononuclear and dinuclear molecules. In the monomeric molecule that lies on a special position of site symmetry 2, cadmium is chelated by the N-heterocycle as well as by both carboxylate units in a cis-octahedral geometry. The dimeric molecule lies on another special position of site symmetry 2 that relates two monomeric units; the octahedral Cd atom is chelated by one carboxylate group and the N-heterocycle; the other carboxylate group functions as a carboxylate bridge between the two metal atoms.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048082/xu2164sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048082/xu2164Isup2.hkl Contains datablock I

CCDC reference: 630530

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.006 Å
R factor = 0.033
wR factor = 0.069
Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd2    -   O7_b    ..      26.35 su

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.585     0.850
            Tmin(prime) and Tmax expected:      0.709     0.845
            RR(prime) =      0.820
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.81
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C40    -   C41     ..       5.24 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd2    -   O4      ..       7.88 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd2    -   O5      ..       6.14 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O1      ..       6.03 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O2      ..       6.72 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
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5

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           27.50
           From the CIF: _reflns_number_total               8434
           Count of symmetry unique reflns         4733
           Completeness (_total/calc)            178.20%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3701
           Fraction of Friedel pairs measured     0.782
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  13 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
  12 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Bis(4-formylbenzoato-κ²O,O')(1,10-phenanthroline-κ²N,N')cadmium(II)–bis(µ₂-4-formylbenzoato-κ²O:O')bis[(4-formylbenzoato-κ²O,O')(1,10-phenanthroline-κ²N,N')cadmium(II)] (1/1) top

Crystal data top

[Cd(C₈H₅O₃)₂(C₁₂H₈N₂)][Cd₂(C₈H₅O₃)₄(C₁₂H₈N₂)₂]	F(000) = 1776
M_r = 1772.53	D_x = 1.597 Mg m⁻³
Orthorhombic, P2₁2₁2	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2 2ab	Cell parameters from 28763 reflections
a = 16.082 (3) Å	θ = 3.0–27.5°
b = 23.602 (5) Å	µ = 0.94 mm⁻¹
c = 9.710 (2) Å	T = 295 K
V = 3685.6 (13) Å³	Prism, colorless
Z = 2	0.36 × 0.25 × 0.18 mm

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	8434 independent reflections
Radiation source: fine-focus sealed tube	6532 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.042
ω scan	θ_max = 27.5°, θ_min = 3.0°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −20→20
T_min = 0.585, T_max = 0.850	k = −30→30
35764 measured reflections	l = −12→12

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.033	H-atom parameters constrained
wR(F²) = 0.069	w = 1/[σ²(F_o²) + (0.0353P)²] where P = (F_o² + 2F_c²)/3
S = 0.99	(Δ/σ)_max = 0.001
8434 reflections	Δρ_max = 0.34 e Å⁻³
502 parameters	Δρ_min = −0.23 e Å⁻³
324 restraints	Absolute structure: Flack (1983), 3774 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.30 (2)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cd1	1.0000	0.5000	0.46452 (4)	0.06874 (12)
Cd2	0.616248 (14)	0.472156 (10)	0.41917 (2)	0.04846 (7)
O1	0.96079 (19)	0.41482 (13)	0.5850 (4)	0.0835 (8)
O2	1.09004 (17)	0.44148 (12)	0.5717 (3)	0.0790 (8)
O3	1.2095 (3)	0.19482 (16)	0.9209 (5)	0.1347 (16)
O4	0.67160 (18)	0.41834 (11)	0.5965 (3)	0.0711 (7)
O5	0.68777 (18)	0.38202 (12)	0.3925 (3)	0.0790 (8)
O6	0.8638 (2)	0.17257 (14)	0.8689 (4)	0.0964 (11)
O7	0.48329 (15)	0.43500 (10)	0.4347 (3)	0.0641 (6)
O8	0.38509 (19)	0.45684 (10)	0.5816 (3)	0.0754 (7)
O9	0.5222 (3)	0.17470 (17)	0.7905 (6)	0.1523 (19)
N1	0.93567 (19)	0.46271 (13)	0.2736 (3)	0.0640 (8)
N2	0.59300 (16)	0.46266 (11)	0.1829 (3)	0.0472 (6)
N3	0.71243 (16)	0.52849 (13)	0.3001 (3)	0.0517 (6)
C1	1.0356 (3)	0.40685 (17)	0.6072 (4)	0.0641 (10)
C2	1.0629 (3)	0.35495 (16)	0.6827 (4)	0.0621 (10)
C3	1.0048 (3)	0.3175 (2)	0.7329 (6)	0.0962 (15)
H3	0.9484	0.3241	0.7182	0.115*
C4	1.0302 (4)	0.2703 (2)	0.8048 (7)	0.1112 (19)
H4	0.9907	0.2457	0.8408	0.133*
C5	1.1136 (4)	0.25918 (18)	0.8242 (5)	0.0844 (13)
C6	1.1714 (3)	0.29677 (19)	0.7752 (5)	0.0791 (13)
H6	1.2278	0.2901	0.7892	0.095*
C7	1.1461 (3)	0.34401 (19)	0.7060 (5)	0.0731 (11)
H7	1.1858	0.3694	0.6737	0.088*
C8	1.1393 (5)	0.2084 (2)	0.8999 (7)	0.121 (2)
H8	1.0976	0.1851	0.9342	0.145*
C9	0.8736 (3)	0.42630 (19)	0.2759 (6)	0.0873 (13)
H9	0.8527	0.4148	0.3607	0.105*
C10	0.8382 (4)	0.4045 (2)	0.1571 (8)	0.1061 (19)
H10	0.7942	0.3790	0.1624	0.127*
C11	0.8681 (4)	0.4205 (2)	0.0351 (7)	0.107 (2)
H11	0.8451	0.4058	−0.0451	0.128*
C12	0.9343 (3)	0.4596 (2)	0.0266 (5)	0.0885 (15)
C13	0.9667 (2)	0.47992 (18)	0.1510 (4)	0.0652 (11)
C14	0.9691 (3)	0.4812 (3)	−0.0977 (5)	0.116 (2)
H14	0.9479	0.4687	−0.1815	0.139*
C15	0.6965 (2)	0.37964 (15)	0.5196 (4)	0.0552 (9)
C16	0.7371 (2)	0.32863 (14)	0.5819 (4)	0.0519 (8)
C17	0.7438 (3)	0.32233 (17)	0.7227 (4)	0.0651 (10)
H17	0.7245	0.3508	0.7807	0.078*
C18	0.7789 (3)	0.27400 (17)	0.7783 (4)	0.0680 (11)
H18	0.7827	0.2699	0.8734	0.082*
C19	0.8083 (2)	0.23179 (16)	0.6927 (4)	0.0585 (9)
C20	0.8011 (3)	0.23832 (17)	0.5542 (4)	0.0757 (12)
H20	0.8195	0.2095	0.4964	0.091*
C21	0.7670 (3)	0.28678 (16)	0.4971 (4)	0.0736 (12)
H21	0.7643	0.2910	0.4019	0.088*
C22	0.8480 (3)	0.18045 (17)	0.7510 (5)	0.0714 (11)
H22	0.8618	0.1517	0.6895	0.086*
C23	0.4393 (2)	0.42364 (14)	0.5379 (4)	0.0539 (8)
C24	0.4496 (2)	0.36763 (13)	0.6087 (4)	0.0487 (8)
C25	0.4033 (2)	0.35592 (14)	0.7255 (3)	0.0512 (8)
H25	0.3660	0.3826	0.7593	0.061*
C26	0.4125 (2)	0.30439 (14)	0.7918 (4)	0.0587 (9)
H26	0.3813	0.2964	0.8701	0.070*
C27	0.4674 (3)	0.26525 (16)	0.7422 (5)	0.0697 (11)
C28	0.5134 (3)	0.27651 (17)	0.6262 (5)	0.0805 (14)
H28	0.5503	0.2495	0.5926	0.097*
C29	0.5050 (2)	0.32804 (14)	0.5590 (4)	0.0662 (10)
H29	0.5366	0.3358	0.4810	0.079*
C30	0.4757 (4)	0.2104 (2)	0.8182 (7)	0.1096 (19)
H30	0.4409	0.2045	0.8934	0.132*
C31	0.64849 (19)	0.48754 (12)	0.1003 (3)	0.0456 (8)
C32	0.5348 (2)	0.43054 (16)	0.1264 (4)	0.0568 (9)
H32	0.4960	0.4132	0.1836	0.068*
C33	0.5292 (2)	0.42158 (16)	−0.0140 (4)	0.0632 (10)
H33	0.4870	0.3990	−0.0495	0.076*
C34	0.5850 (3)	0.44562 (16)	−0.0992 (4)	0.0663 (10)
H34	0.5821	0.4394	−0.1937	0.080*
C35	0.6478 (2)	0.48024 (15)	−0.0439 (3)	0.0549 (9)
C36	0.7088 (3)	0.50861 (19)	−0.1254 (4)	0.0708 (12)
H36	0.7093	0.5031	−0.2202	0.085*
C37	0.7654 (2)	0.54292 (17)	−0.0684 (4)	0.0701 (11)
H37	0.8039	0.5610	−0.1246	0.084*
C38	0.7679 (2)	0.55237 (15)	0.0768 (4)	0.0578 (8)
C39	0.8254 (3)	0.58766 (18)	0.1409 (5)	0.0710 (12)
H39	0.8633	0.6081	0.0883	0.085*
C40	0.8261 (3)	0.59218 (18)	0.2795 (5)	0.0762 (12)
H40	0.8647	0.6155	0.3228	0.091*
C41	0.7686 (2)	0.56183 (16)	0.3572 (4)	0.0638 (10)
H41	0.7698	0.5651	0.4526	0.077*
C42	0.7110 (2)	0.52326 (15)	0.1613 (3)	0.0484 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0896 (3)	0.0668 (2)	0.0498 (2)	0.0026 (2)	0.000	0.000
Cd2	0.05776 (13)	0.04819 (12)	0.03943 (11)	0.00322 (12)	−0.00090 (11)	−0.00378 (10)
O1	0.0758 (19)	0.091 (2)	0.084 (2)	0.0063 (15)	0.0006 (19)	0.0165 (19)
O2	0.0801 (17)	0.0757 (16)	0.0811 (19)	−0.0020 (14)	0.0196 (16)	0.0175 (16)
O3	0.191 (4)	0.100 (3)	0.114 (3)	0.056 (3)	−0.057 (3)	−0.016 (2)
O4	0.0943 (19)	0.0564 (15)	0.0627 (17)	0.0219 (14)	−0.0021 (15)	−0.0053 (14)
O5	0.101 (2)	0.0843 (19)	0.0513 (18)	0.0359 (16)	0.0065 (14)	0.0071 (14)
O6	0.116 (3)	0.089 (2)	0.083 (2)	0.0148 (19)	−0.0245 (19)	0.0211 (17)
O7	0.0709 (15)	0.0698 (14)	0.0517 (14)	−0.0162 (13)	0.0047 (13)	0.0087 (12)
O8	0.117 (2)	0.0590 (14)	0.0503 (13)	0.0308 (15)	0.0152 (17)	0.0100 (12)
O9	0.128 (3)	0.086 (2)	0.243 (5)	0.036 (3)	0.014 (4)	0.056 (3)
N1	0.0664 (19)	0.064 (2)	0.062 (2)	0.0050 (17)	−0.0010 (15)	−0.0065 (16)
N2	0.0507 (15)	0.0466 (15)	0.0441 (14)	−0.0017 (13)	−0.0039 (12)	−0.0060 (12)
N3	0.0535 (16)	0.0501 (14)	0.0514 (16)	−0.0002 (16)	−0.0101 (12)	−0.0009 (15)
C1	0.074 (3)	0.065 (2)	0.054 (2)	0.002 (2)	0.014 (2)	−0.0021 (18)
C2	0.070 (3)	0.061 (2)	0.056 (2)	−0.004 (2)	0.0019 (19)	−0.0016 (18)
C3	0.073 (3)	0.095 (3)	0.121 (4)	−0.017 (3)	−0.014 (3)	0.032 (3)
C4	0.106 (4)	0.087 (3)	0.140 (5)	−0.031 (3)	−0.024 (3)	0.048 (3)
C5	0.097 (3)	0.061 (2)	0.095 (3)	0.001 (3)	−0.031 (3)	−0.002 (2)
C6	0.070 (3)	0.075 (3)	0.092 (3)	0.007 (2)	−0.017 (3)	−0.009 (3)
C7	0.066 (3)	0.074 (3)	0.079 (3)	−0.007 (2)	0.008 (2)	−0.003 (2)
C8	0.159 (5)	0.076 (3)	0.129 (5)	0.002 (3)	−0.042 (4)	0.010 (3)
C9	0.079 (3)	0.075 (3)	0.108 (4)	0.001 (3)	−0.004 (3)	−0.012 (3)
C10	0.086 (3)	0.087 (3)	0.146 (5)	0.012 (3)	−0.028 (4)	−0.037 (4)
C11	0.100 (4)	0.100 (4)	0.120 (4)	0.037 (3)	−0.044 (3)	−0.057 (3)
C12	0.089 (3)	0.107 (4)	0.070 (3)	0.043 (3)	−0.021 (2)	−0.029 (3)
C13	0.068 (2)	0.074 (3)	0.054 (2)	0.0241 (19)	−0.0046 (16)	−0.0119 (18)
C14	0.127 (5)	0.159 (6)	0.061 (3)	0.072 (4)	−0.020 (2)	−0.030 (3)
C15	0.054 (2)	0.053 (2)	0.059 (2)	0.0033 (17)	0.0049 (17)	0.0024 (18)
C16	0.0508 (18)	0.0535 (18)	0.0513 (18)	0.0060 (15)	0.0056 (18)	−0.0028 (18)
C17	0.075 (3)	0.067 (2)	0.054 (2)	0.015 (2)	0.0034 (19)	−0.0103 (18)
C18	0.080 (3)	0.075 (3)	0.049 (2)	0.012 (2)	−0.003 (2)	0.0056 (19)
C19	0.057 (2)	0.058 (2)	0.060 (2)	0.0060 (17)	−0.0023 (17)	0.0001 (18)
C20	0.099 (3)	0.068 (2)	0.061 (3)	0.028 (2)	−0.006 (2)	−0.010 (2)
C21	0.102 (3)	0.072 (3)	0.047 (2)	0.030 (2)	0.001 (2)	−0.0064 (18)
C22	0.070 (2)	0.060 (2)	0.084 (3)	0.007 (2)	−0.003 (2)	0.005 (2)
C23	0.067 (2)	0.0491 (18)	0.0461 (19)	−0.0037 (17)	−0.0068 (17)	−0.0026 (16)
C24	0.0491 (18)	0.0430 (16)	0.054 (2)	−0.0056 (15)	−0.0030 (16)	−0.0019 (15)
C25	0.058 (2)	0.0484 (18)	0.0476 (18)	−0.0025 (16)	−0.0003 (16)	−0.0019 (15)
C26	0.065 (2)	0.0521 (19)	0.059 (2)	−0.0126 (18)	−0.0049 (17)	0.0065 (17)
C27	0.061 (2)	0.050 (2)	0.098 (3)	−0.0080 (19)	−0.012 (2)	0.015 (2)
C28	0.063 (2)	0.054 (2)	0.124 (4)	0.008 (2)	0.009 (3)	−0.006 (2)
C29	0.061 (2)	0.0516 (19)	0.086 (3)	0.0022 (18)	0.022 (2)	−0.0043 (19)
C30	0.105 (4)	0.069 (3)	0.155 (5)	0.005 (3)	−0.002 (4)	0.022 (3)
C31	0.0486 (16)	0.0444 (18)	0.0438 (18)	0.0073 (13)	−0.0062 (14)	0.0011 (13)
C32	0.059 (2)	0.056 (2)	0.055 (2)	−0.0055 (17)	−0.0003 (16)	−0.0067 (16)
C33	0.070 (2)	0.062 (2)	0.058 (2)	−0.0034 (19)	−0.0164 (19)	−0.0132 (18)
C34	0.078 (2)	0.076 (2)	0.045 (2)	0.010 (2)	−0.0166 (19)	−0.0131 (19)
C35	0.062 (2)	0.060 (2)	0.0427 (18)	0.0117 (17)	−0.0048 (15)	0.0017 (15)
C36	0.078 (3)	0.089 (3)	0.045 (2)	0.019 (2)	0.0007 (18)	0.013 (2)
C37	0.063 (2)	0.082 (3)	0.065 (2)	−0.002 (2)	0.007 (2)	0.028 (2)
C38	0.0538 (19)	0.0571 (18)	0.063 (2)	0.0053 (16)	−0.0038 (19)	0.0143 (19)
C39	0.059 (2)	0.065 (2)	0.089 (3)	−0.007 (2)	−0.006 (2)	0.016 (2)
C40	0.060 (2)	0.071 (3)	0.098 (3)	−0.013 (2)	−0.023 (2)	−0.002 (2)
C41	0.059 (2)	0.067 (2)	0.065 (2)	−0.009 (2)	−0.0101 (19)	−0.0028 (19)
C42	0.0503 (18)	0.0447 (17)	0.0501 (19)	0.0065 (17)	−0.0036 (14)	0.0057 (15)

Geometric parameters (Å, º) top

Cd1—O1	2.410 (3)	C14—C14ⁱ	1.333 (11)
Cd1—O1ⁱ	2.410 (3)	C14—H14	0.9300
Cd1—O2	2.256 (3)	C15—C16	1.497 (5)
Cd1—O2ⁱ	2.256 (3)	C16—C21	1.372 (5)
Cd1—N1	2.298 (3)	C16—C17	1.380 (6)
Cd1—N1ⁱ	2.298 (3)	C17—C18	1.383 (5)
Cd2—O4	2.317 (3)	C17—H17	0.9300
Cd2—O5	2.432 (3)	C18—C19	1.381 (5)
Cd2—O7	2.316 (2)	C18—H18	0.9300
Cd2—O8ⁱⁱ	2.301 (2)	C19—C20	1.359 (6)
Cd2—N2	2.335 (3)	C19—C22	1.482 (5)
Cd2—N3	2.345 (3)	C20—C21	1.384 (5)
O1—C1	1.237 (5)	C20—H20	0.9300
O2—C1	1.246 (5)	C21—H21	0.9300
O3—C8	1.192 (7)	C22—H22	0.9300
O4—C15	1.246 (4)	C23—C24	1.499 (5)
O5—C15	1.244 (5)	C24—C29	1.378 (5)
O6—C22	1.187 (5)	C24—C25	1.386 (5)
O7—C23	1.256 (4)	C25—C26	1.384 (5)
O8—C23	1.246 (4)	C25—H25	0.9300
O9—C30	1.158 (6)	C26—C27	1.366 (5)
N1—C9	1.317 (5)	C26—H26	0.9300
N1—C13	1.354 (5)	C27—C28	1.374 (6)
N2—C32	1.323 (4)	C27—C30	1.497 (6)
N2—C31	1.336 (4)	C28—C29	1.387 (5)
N3—C41	1.320 (4)	C28—H28	0.9300
N3—C42	1.353 (4)	C29—H29	0.9300
C1—C2	1.494 (5)	C30—H30	0.9300
C2—C3	1.375 (6)	C31—C35	1.411 (5)
C2—C7	1.382 (6)	C31—C42	1.440 (5)
C3—C4	1.377 (7)	C32—C33	1.382 (5)
C3—H3	0.9300	C32—H32	0.9300
C4—C5	1.380 (7)	C33—C34	1.346 (5)
C4—H4	0.9300	C33—H33	0.9300
C5—C6	1.370 (7)	C34—C35	1.405 (5)
C5—C8	1.465 (7)	C34—H34	0.9300
C6—C7	1.364 (6)	C35—C36	1.427 (5)
C6—H6	0.9300	C36—C37	1.338 (6)
C7—H7	0.9300	C36—H36	0.9300
C8—H8	0.9300	C37—C38	1.428 (6)
C9—C10	1.386 (7)	C37—H37	0.9300
C9—H9	0.9300	C38—C39	1.391 (6)
C10—C11	1.334 (8)	C38—C42	1.408 (5)
C10—H10	0.9300	C39—C40	1.351 (7)
C11—C12	1.411 (7)	C39—H39	0.9300
C11—H11	0.9300	C40—C41	1.391 (6)
C12—C13	1.400 (6)	C40—H40	0.9300
C12—C14	1.425 (7)	C41—H41	0.9300
C13—C13ⁱ	1.429 (8)

O1—Cd1—O1ⁱ	121.9 (2)	O5—C15—Cd2	63.5 (2)
O1—Cd1—O2	55.5 (1)	O4—C15—Cd2	58.21 (19)
O1—Cd1—O2ⁱ	96.8 (1)	C16—C15—Cd2	176.6 (3)
O1—Cd1—N1	87.4 (1)	C21—C16—C17	119.3 (3)
O1—Cd1—N1ⁱ	146 (1)	C21—C16—C15	119.3 (4)
O2—Cd1—N1	115.3 (1)	C17—C16—C15	121.4 (3)
O2—Cd1—O2ⁱ	125.0 (2)	C16—C17—C18	120.5 (4)
O2—Cd1—N1ⁱ	108.5 (1)	C16—C17—H17	119.8
N1—Cd1—N1ⁱ	72.5 (2)	C18—C17—H17	119.8
O8ⁱⁱ—Cd2—O7	102.9 (1)	C19—C18—C17	120.0 (4)
O8ⁱⁱ—Cd2—O4	83.9 (1)	C19—C18—H18	120.0
O7—Cd2—O4	95.7 (1)	C17—C18—H18	120.0
O8ⁱⁱ—Cd2—N2	137.9 (1)	C20—C19—C18	119.0 (4)
O7—Cd2—N2	83.1 (1)	C20—C19—C22	120.5 (4)
O4—Cd2—N2	137.6 (1)	C18—C19—C22	120.5 (4)
O8ⁱⁱ—Cd2—N3	86.1 (1)	C19—C20—C21	121.6 (4)
O7—Cd2—N3	148.9 (1)	C19—C20—H20	119.2
O4—Cd2—N3	115.1 (1)	C21—C20—H20	119.2
N2—Cd2—N3	71.1 (1)	C16—C21—C20	119.5 (4)
O8ⁱⁱ—Cd2—O5	135.6 (1)	C16—C21—H21	120.2
O7—Cd2—O5	96.5 (1)	C20—C21—H21	120.2
O4—Cd2—O5	54.4 (1)	O6—C22—C19	126.0 (4)
N2—Cd2—O5	83.5 (1)	O6—C22—H22	117.0
N3—Cd2—O5	97.6 (1)	C19—C22—H22	117.0
C1—O1—Cd1	87.5 (3)	O8—C23—O7	122.1 (3)
C1—O2—Cd1	94.5 (3)	O8—C23—C24	118.5 (3)
C15—O4—Cd2	94.6 (2)	O7—C23—C24	119.4 (3)
C15—O5—Cd2	89.3 (2)	C29—C24—C25	119.9 (3)
C23—O7—Cd2	130.8 (2)	C29—C24—C23	120.6 (3)
C23—O8—Cd2ⁱⁱ	103.4 (2)	C25—C24—C23	119.4 (3)
C9—N1—C13	119.4 (4)	C24—C25—C26	119.9 (3)
C9—N1—Cd1	125.2 (3)	C24—C25—H25	120.0
C13—N1—Cd1	115.4 (3)	C26—C25—H25	120.0
C32—N2—C31	118.4 (3)	C27—C26—C25	120.0 (4)
C32—N2—Cd2	125.1 (2)	C27—C26—H26	120.0
C31—N2—Cd2	116.1 (2)	C25—C26—H26	120.0
C41—N3—C42	119.0 (3)	C26—C27—C28	120.4 (4)
C41—N3—Cd2	125.6 (3)	C26—C27—C30	118.0 (5)
C42—N3—Cd2	115.4 (2)	C28—C27—C30	121.6 (4)
O1—C1—O2	122.4 (4)	C27—C28—C29	120.2 (4)
O1—C1—C2	119.7 (4)	C27—C28—H28	119.9
O2—C1—C2	117.8 (4)	C29—C28—H28	119.9
C3—C2—C7	118.7 (4)	C24—C29—C28	119.5 (4)
C3—C2—C1	120.0 (4)	C24—C29—H29	120.2
C7—C2—C1	121.2 (4)	C28—C29—H29	120.2
C2—C3—C4	119.8 (5)	O9—C30—C27	124.9 (6)
C2—C3—H3	120.1	O9—C30—H30	117.6
C4—C3—H3	120.1	C27—C30—H30	117.6
C3—C4—C5	120.8 (5)	N2—C31—C35	122.5 (3)
C3—C4—H4	119.6	N2—C31—C42	118.5 (3)
C5—C4—H4	119.6	C35—C31—C42	119.0 (3)
C6—C5—C4	119.3 (4)	N2—C32—C33	122.9 (4)
C6—C5—C8	120.8 (5)	N2—C32—H32	118.6
C4—C5—C8	119.9 (5)	C33—C32—H32	118.6
C7—C6—C5	119.8 (4)	C34—C33—C32	119.9 (4)
C7—C6—H6	120.1	C34—C33—H33	120.1
C5—C6—H6	120.1	C32—C33—H33	120.1
C6—C7—C2	121.5 (4)	C33—C34—C35	119.3 (3)
C6—C7—H7	119.3	C33—C34—H34	120.4
C2—C7—H7	119.3	C35—C34—H34	120.4
O3—C8—C5	125.0 (7)	C34—C35—C31	117.1 (3)
O3—C8—H8	117.5	C34—C35—C36	123.7 (3)
C5—C8—H8	117.5	C31—C35—C36	119.2 (3)
N1—C9—C10	122.7 (5)	C37—C36—C35	121.5 (4)
N1—C9—H9	118.7	C37—C36—H36	119.3
C10—C9—H9	118.7	C35—C36—H36	119.3
C11—C10—C9	119.1 (6)	C36—C37—C38	121.5 (4)
C11—C10—H10	120.5	C36—C37—H37	119.2
C9—C10—H10	120.5	C38—C37—H37	119.2
C10—C11—C12	120.6 (5)	C39—C38—C42	117.6 (4)
C10—C11—H11	119.7	C39—C38—C37	123.7 (4)
C12—C11—H11	119.7	C42—C38—C37	118.8 (4)
C13—C12—C11	117.1 (5)	C40—C39—C38	119.9 (4)
C13—C12—C14	117.5 (5)	C40—C39—H39	120.0
C11—C12—C14	125.4 (5)	C38—C39—H39	120.0
N1—C13—C12	121.2 (4)	C39—C40—C41	119.6 (4)
N1—C13—C13ⁱ	118.4 (2)	C39—C40—H40	120.2
C12—C13—C13ⁱ	120.4 (3)	C41—C40—H40	120.2
C14ⁱ—C14—C12	122.1 (3)	N3—C41—C40	122.2 (4)
C14ⁱ—C14—H14	119.0	N3—C41—H41	118.9
C12—C14—H14	119.0	C40—C41—H41	118.9
O5—C15—O4	121.7 (4)	N3—C42—C38	121.7 (3)
O5—C15—C16	119.1 (3)	N3—C42—C31	118.4 (3)
O4—C15—C16	119.2 (4)	C38—C42—C31	120.0 (3)

O2ⁱ—Cd1—O1—C1	−130.4 (3)	Cd1—N1—C13—C12	178.7 (3)
O2—Cd1—O1—C1	−2.1 (2)	C9—N1—C13—C13ⁱ	179.1 (4)
N1—Cd1—O1—C1	121.3 (3)	Cd1—N1—C13—C13ⁱ	−1.9 (6)
N1ⁱ—Cd1—O1—C1	68.6 (3)	C11—C12—C13—N1	0.0 (6)
O1ⁱ—Cd1—O1—C1	−77.1 (3)	C14—C12—C13—N1	178.2 (4)
O2ⁱ—Cd1—O2—C1	74.2 (2)	C11—C12—C13—C13ⁱ	−179.3 (4)
N1—Cd1—O2—C1	−65.2 (3)	C14—C12—C13—C13ⁱ	−1.2 (7)
N1ⁱ—Cd1—O2—C1	−144.1 (2)	C13—C12—C14—C14ⁱ	1.0 (9)
O1ⁱ—Cd1—O2—C1	126.4 (2)	C11—C12—C14—C14ⁱ	178.9 (6)
O1—Cd1—O2—C1	2.1 (2)	Cd2—O5—C15—O4	−1.7 (4)
O8ⁱⁱ—Cd2—O4—C15	−164.7 (2)	Cd2—O5—C15—C16	177.5 (3)
O7—Cd2—O4—C15	92.9 (2)	Cd2—O4—C15—O5	1.8 (4)
N2—Cd2—O4—C15	7.0 (3)	Cd2—O4—C15—C16	−177.4 (3)
N3—Cd2—O4—C15	−82.0 (2)	O5—C15—C16—C21	2.8 (5)
O5—Cd2—O4—C15	−1.0 (2)	O4—C15—C16—C21	−177.9 (4)
O8ⁱⁱ—Cd2—O5—C15	24.4 (3)	O5—C15—C16—C17	−176.0 (4)
O7—Cd2—O5—C15	−91.4 (2)	O4—C15—C16—C17	3.3 (5)
O4—Cd2—O5—C15	1.0 (2)	C21—C16—C17—C18	−1.0 (6)
N2—Cd2—O5—C15	−173.7 (3)	C15—C16—C17—C18	177.7 (4)
N3—Cd2—O5—C15	116.5 (2)	C16—C17—C18—C19	0.6 (6)
O8ⁱⁱ—Cd2—O7—C23	−42.8 (3)	C17—C18—C19—C20	−0.9 (6)
O4—Cd2—O7—C23	42.2 (3)	C17—C18—C19—C22	178.5 (4)
N2—Cd2—O7—C23	179.6 (3)	C18—C19—C20—C21	1.7 (7)
N3—Cd2—O7—C23	−146.7 (3)	C22—C19—C20—C21	−177.7 (4)
O5—Cd2—O7—C23	97.0 (3)	C17—C16—C21—C20	1.8 (6)
C15—Cd2—O7—C23	69.6 (3)	C15—C16—C21—C20	−177.0 (4)
O2ⁱ—Cd1—N1—C9	−68.9 (3)	C19—C20—C21—C16	−2.2 (7)
O2—Cd1—N1—C9	76.9 (3)	C20—C19—C22—O6	173.3 (5)
N1ⁱ—Cd1—N1—C9	179.6 (4)	C18—C19—C22—O6	−6.1 (7)
O1ⁱ—Cd1—N1—C9	−124.0 (3)	Cd2ⁱⁱ—O8—C23—O7	5.9 (4)
O1—Cd1—N1—C9	27.4 (3)	Cd2ⁱⁱ—O8—C23—C24	−172.0 (2)
O2ⁱ—Cd1—N1—C13	112.1 (3)	Cd2—O7—C23—O8	97.4 (4)
O2—Cd1—N1—C13	−102.0 (3)	Cd2—O7—C23—C24	−84.8 (4)
N1ⁱ—Cd1—N1—C13	0.7 (2)	O8—C23—C24—C29	175.9 (3)
O1ⁱ—Cd1—N1—C13	57.0 (3)	O7—C23—C24—C29	−2.0 (5)
O1—Cd1—N1—C13	−151.5 (3)	O8—C23—C24—C25	−4.5 (5)
O7—Cd2—N2—C32	−17.7 (3)	O7—C23—C24—C25	177.6 (3)
O4—Cd2—N2—C32	73.2 (3)	C29—C24—C25—C26	−0.2 (5)
N3—Cd2—N2—C32	180.0 (3)	C23—C24—C25—C26	−179.8 (3)
O5—Cd2—N2—C32	79.7 (3)	C24—C25—C26—C27	0.2 (5)
C15—Cd2—N2—C32	76.6 (3)	C25—C26—C27—C28	−0.3 (6)
O8ⁱⁱ—Cd2—N2—C31	67.6 (3)	C25—C26—C27—C30	179.5 (4)
O7—Cd2—N2—C31	169.2 (2)	C26—C27—C28—C29	0.6 (6)
O4—Cd2—N2—C31	−100.0 (2)	C30—C27—C28—C29	−179.2 (4)
N3—Cd2—N2—C31	6.8 (2)	C25—C24—C29—C28	0.5 (6)
O5—Cd2—N2—C31	−93.5 (2)	C23—C24—C29—C28	−179.9 (3)
C15—Cd2—N2—C31	−96.6 (2)	C27—C28—C29—C24	−0.6 (6)
O8ⁱⁱ—Cd2—N3—C41	33.6 (3)	C26—C27—C30—O9	−176.7 (6)
O7—Cd2—N3—C41	142.1 (3)	C28—C27—C30—O9	3.1 (9)
O4—Cd2—N3—C41	−47.8 (3)	C32—N2—C31—C35	−0.8 (4)
N2—Cd2—N3—C41	177.7 (3)	Cd2—N2—C31—C35	172.8 (2)
O5—Cd2—N3—C41	−101.9 (3)	C32—N2—C31—C42	179.0 (3)
C15—Cd2—N3—C41	−76.3 (3)	Cd2—N2—C31—C42	−7.4 (3)
O8ⁱⁱ—Cd2—N3—C42	−149.7 (2)	C31—N2—C32—C33	0.2 (5)
O7—Cd2—N3—C42	−41.2 (3)	Cd2—N2—C32—C33	−172.8 (3)
O4—Cd2—N3—C42	129.0 (2)	N2—C32—C33—C34	0.7 (6)
N2—Cd2—N3—C42	−5.6 (2)	C32—C33—C34—C35	−0.8 (6)
O5—Cd2—N3—C42	74.8 (2)	C33—C34—C35—C31	0.2 (5)
C15—Cd2—N3—C42	100.4 (2)	C33—C34—C35—C36	−178.6 (4)
Cd1—O1—C1—O2	3.7 (4)	N2—C31—C35—C34	0.6 (5)
Cd1—O1—C1—C2	−178.2 (3)	C42—C31—C35—C34	−179.2 (3)
Cd1—O2—C1—O1	−4.0 (5)	N2—C31—C35—C36	179.5 (3)
Cd1—O2—C1—C2	177.9 (3)	C42—C31—C35—C36	−0.3 (5)
O1—C1—C2—C3	−3.0 (6)	C34—C35—C36—C37	177.3 (4)
O2—C1—C2—C3	175.2 (4)	C31—C35—C36—C37	−1.5 (5)
O1—C1—C2—C7	178.3 (4)	C35—C36—C37—C38	0.6 (6)
O2—C1—C2—C7	−3.5 (6)	C36—C37—C38—C39	−179.9 (4)
C7—C2—C3—C4	0.1 (8)	C36—C37—C38—C42	2.1 (6)
C1—C2—C3—C4	−178.7 (5)	C42—C38—C39—C40	1.2 (6)
C2—C3—C4—C5	−1.8 (9)	C37—C38—C39—C40	−176.8 (4)
C3—C4—C5—C6	2.4 (9)	C38—C39—C40—C41	−0.6 (7)
C3—C4—C5—C8	−179.4 (6)	C42—N3—C41—C40	0.5 (5)
C4—C5—C6—C7	−1.3 (8)	Cd2—N3—C41—C40	177.2 (3)
C8—C5—C6—C7	−179.4 (5)	C39—C40—C41—N3	−0.3 (6)
C5—C6—C7—C2	−0.4 (7)	C41—N3—C42—C38	0.1 (5)
C3—C2—C7—C6	1.0 (7)	Cd2—N3—C42—C38	−176.9 (2)
C1—C2—C7—C6	179.8 (4)	C41—N3—C42—C31	−178.9 (3)
C6—C5—C8—O3	−2.6 (10)	Cd2—N3—C42—C31	4.1 (4)
C4—C5—C8—O3	179.3 (6)	C39—C38—C42—N3	−0.9 (5)
C13—N1—C9—C10	0.1 (6)	C37—C38—C42—N3	177.2 (3)
Cd1—N1—C9—C10	−178.8 (4)	C39—C38—C42—C31	178.1 (3)
N1—C9—C10—C11	0.4 (8)	C37—C38—C42—C31	−3.8 (5)
C9—C10—C11—C12	−0.6 (8)	N2—C31—C42—N3	2.2 (4)
C10—C11—C12—C13	0.4 (7)	C35—C31—C42—N3	−178.0 (3)
C10—C11—C12—C14	−177.6 (5)	N2—C31—C42—C38	−176.9 (3)
C9—N1—C13—C12	−0.3 (6)	C35—C31—C42—C38	2.9 (4)

Symmetry codes: (i) −x+2, −y+1, z; (ii) −x+1, −y+1, z.

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