The co-crystal tetra­aqua­bis(2-oxido-3,5-dinitro­benzoato)bis­(2-oxido-3,5-dinitro­benzoic acid)tricopper–diaqua­bis(2-hydr­oxy-3,5-dinitro­benzoato)(2-oxido-3,5-dinitro­benzoic acid)copper–water (0.54/0.92/4): a reformulation?

Su, J.-R.; Xu, D.-J.

doi:10.1107/S1600536805021069

The co-crystal tetraaquabis(2-oxido-3,5-dinitrobenzoato)bis(2-oxido-3,5-dinitrobenzoic acid)tricopper-diaquabis(2-hydroxy-3,5-dinitrobenzoato)(2-oxido-3,5-dinitrobenzoic acid)copper-water (0.54/0.92/4): a reformulation?

In the title compound, [Cu₃(C₇H₃N₂O₇)₂(C₇H₂N₂O₇)₂(H₂O)₄]_0.54[Cu(C₇H₃N₂O₇)₂(H₂O)₂]_0.92·4H₂O, the Cu^II ion located on an inversion centre has a fractional site occupancy of 0.54. When this Cu^II ion is present, a trinuclear complex also involving two adjacent Cu^II ions arises; when it is not, then the result is two discrete mononuclear complexes. A very similar structure was reported previously by Valigura, Melnik, Koman, Martiska, Korabik, Mrozinski & Glowiak [Inorg. Chem. Commun. (2004), 7, 548-552]. However, in their material, arising from a different synthesis, the Cu^II ion with $\overline{1}$ site symmetry is fully occupied, and thus only a trinuclear complex is formed. Here, the mononuclear Cu^II complex assumes a square-pyramidal coordination geometry, formed by two water molecules and two 3,5-dinitrosalicylate anions, one of which is monodentate and the other bidentate.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021069/hb6222sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021069/hb6222Isup2.hkl Contains datablock I

CCDC reference: 282358

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.039
wR factor = 0.097
Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)         <H3A

Author Response: H3A atom is bonded to O3A atom with 0.9194 \%A. Co-editor's comment: This alert seems to be an artefact due to disordered atoms?


Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.58 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N12
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O3A
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2B    ..  H22     ..       2.13 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B    ..  O1W     ..       2.64 Ang.

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); 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).

tetraaquabis(2-hydroxy-3,5-dinitrobenzoic acid)bis(2-oxido-3,5- dinitrobenzoato)tricopper–diaquabis(2-hydroxy-3,5-dinitrobenzoato)copper–water (0.54/0.92/4) top

Crystal data top

[Cu₃(C₇H₃N₂O₇)₂(C₇H₂N₂O₇)₂(H₂O)₄]0.54 [Cu(C₇H₃N₂O₇)₂(H₂O)₂]_0.92·4H₂O	F(000) = 1225.2
M_r = 1212.89	D_x = 1.955 Mg m⁻³ D_m = 1.935 Mg m⁻³ D_m measured by flotation in CH₃Br–CCl₄
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 11957 reflections
a = 10.8491 (3) Å	θ = 2.9–24.2°
b = 14.2301 (3) Å	µ = 1.44 mm⁻¹
c = 13.3928 (3) Å	T = 295 K
β = 94.671 (1)°	Block, dark green
V = 2060.76 (9) Å³	0.30 × 0.28 × 0.15 mm
Z = 2

Data collection top

Rigaku R-AXIS RAPID diffractometer	3725 independent reflections
Radiation source: fine-focus sealed tube	3466 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.025
Detector resolution: 10.0 pixels mm^-1	θ_max = 25.2°, θ_min = 2.4°
ω scans	h = −13→13
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −17→16
T_min = 0.647, T_max = 0.802	l = −15→16
16047 measured reflections

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)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.097	H-atom parameters constrained
S = 1.20	w = 1/[σ²(F_o²) + (0.0308P)² + 3.2758P] where P = (F_o² + 2F_c²)/3
3725 reflections	(Δ/σ)_max = 0.001
349 parameters	Δρ_max = 0.44 e Å⁻³
0 restraints	Δρ_min = −0.44 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	U_iso*/U_eq	Occ. (<1)
Cu1	0.0000	0.5000	0.5000	0.0229 (2)	0.54
Cu2	0.44281 (4)	0.55537 (2)	0.38018 (3)	0.03303 (13)
O1W	0.3627 (3)	0.8205 (2)	0.4189 (3)	0.0870 (12)
H1A	0.4341	0.8377	0.4197	0.080*
H1B	0.3152	0.8643	0.4427	0.080*
O2W	0.5844 (2)	0.87637 (17)	0.3191 (2)	0.0504 (7)
H2A	0.6190	0.9280	0.3205	0.080*
H2B	0.5263	0.8808	0.2686	0.080*
O1	0.3486 (2)	0.56126 (16)	0.21418 (19)	0.0429 (6)
H1	0.3863	0.6078	0.1835	0.080*
H2	0.2669	0.5770	0.2071	0.080*
O2	0.3306 (2)	0.64177 (17)	0.4353 (2)	0.0531 (7)
H3	0.3383	0.7016	0.4216	0.080*
H4	0.2543	0.6263	0.4393	0.080*
O11	0.3509 (2)	0.44475 (15)	0.4164 (2)	0.0458 (6)
O12	0.1648 (2)	0.49763 (15)	0.44738 (18)	0.0381 (5)
O3A	0.0012 (3)	0.37048 (19)	0.5065 (2)	0.0362 (6)	0.80
H3A	0.0402	0.4249	0.4895	0.080*	0.26
O3B	0.4115 (12)	0.2687 (10)	0.4143 (12)	0.059 (4)	0.20
H3B	0.4562	0.2210	0.4445	0.080*	0.20
O14	−0.0907 (3)	0.2390 (2)	0.6112 (3)	0.0719 (9)
O15	−0.0914 (2)	0.1087 (2)	0.5327 (2)	0.0615 (8)
O16	0.3262 (3)	0.0165 (2)	0.4645 (3)	0.0867 (12)
O17	0.4376 (3)	0.1159 (3)	0.3947 (3)	0.0763 (10)
O21	0.5543 (2)	0.65822 (14)	0.35323 (17)	0.0334 (5)
O22	0.7168 (2)	0.73162 (14)	0.30239 (17)	0.0356 (5)
H22	0.6692	0.7821	0.3075	0.080*
O23	0.5643 (2)	0.46554 (15)	0.34916 (19)	0.0387 (5)
O24	0.6021 (2)	0.28376 (17)	0.3142 (2)	0.0527 (7)
O25	0.7876 (3)	0.24635 (18)	0.3661 (2)	0.0575 (7)
O26	1.1014 (2)	0.4309 (2)	0.2239 (2)	0.0563 (7)
O27	1.0819 (2)	0.5823 (2)	0.2201 (2)	0.0619 (8)
N11	−0.0478 (3)	0.1855 (2)	0.5522 (2)	0.0441 (7)
N12	0.3467 (3)	0.0950 (2)	0.4372 (2)	0.0425 (7)
N21	0.7104 (3)	0.30338 (18)	0.3328 (2)	0.0364 (6)
N22	1.0421 (3)	0.5033 (2)	0.2347 (2)	0.0420 (7)
C11	0.2403 (3)	0.4316 (2)	0.4382 (2)	0.0318 (7)
C12	0.2049 (3)	0.3316 (2)	0.4546 (2)	0.0293 (6)
C13	0.0887 (3)	0.3099 (2)	0.4901 (2)	0.0304 (7)
H13	0.0307	0.3561	0.5009	0.036*	0.20
C14	0.0662 (3)	0.2135 (2)	0.5080 (2)	0.0298 (6)
C15	0.1468 (3)	0.1433 (2)	0.4904 (2)	0.0318 (7)
H15	0.1274	0.0807	0.5017	0.038*
C16	0.2584 (3)	0.1682 (2)	0.4552 (2)	0.0294 (6)
C17	0.2888 (3)	0.2614 (2)	0.4380 (2)	0.0308 (7)
H17	0.3652	0.2764	0.4154	0.037*	0.80
C21	0.6585 (3)	0.6550 (2)	0.3232 (2)	0.0288 (6)
C22	0.7298 (3)	0.5679 (2)	0.3091 (2)	0.0277 (6)
C23	0.6749 (3)	0.4781 (2)	0.3255 (2)	0.0295 (7)
C24	0.7542 (3)	0.3989 (2)	0.3137 (2)	0.0315 (7)
C25	0.8722 (3)	0.4064 (2)	0.2865 (2)	0.0336 (7)
H25	0.9207	0.3532	0.2806	0.040*
C26	0.9185 (3)	0.4952 (2)	0.2677 (2)	0.0351 (7)
C27	0.8485 (3)	0.5753 (2)	0.2802 (2)	0.0320 (7)
H27	0.8819	0.6342	0.2692	0.038*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0193 (4)	0.0178 (4)	0.0326 (5)	0.0017 (3)	0.0081 (4)	0.0018 (4)
Cu2	0.0325 (2)	0.0201 (2)	0.0478 (3)	−0.00115 (15)	0.01162 (17)	0.00005 (16)
O1W	0.079 (2)	0.0313 (15)	0.157 (4)	−0.0023 (15)	0.050 (2)	−0.0072 (18)
O2W	0.0445 (14)	0.0272 (12)	0.0785 (19)	−0.0018 (11)	−0.0005 (13)	0.0049 (12)
O1	0.0324 (12)	0.0353 (13)	0.0614 (16)	−0.0035 (10)	0.0056 (11)	0.0071 (11)
O2	0.0450 (15)	0.0293 (13)	0.089 (2)	−0.0035 (11)	0.0311 (14)	−0.0044 (13)
O11	0.0465 (14)	0.0237 (12)	0.0706 (17)	−0.0016 (10)	0.0265 (13)	0.0041 (11)
O12	0.0361 (12)	0.0259 (11)	0.0535 (15)	0.0008 (9)	0.0116 (10)	0.0038 (10)
O3A	0.0337 (14)	0.0253 (14)	0.0503 (17)	0.0075 (11)	0.0070 (12)	0.0006 (12)
O3B	0.040 (7)	0.048 (8)	0.092 (11)	0.005 (6)	0.019 (7)	−0.008 (7)
O14	0.0555 (18)	0.074 (2)	0.091 (2)	0.0033 (16)	0.0386 (17)	−0.0116 (18)
O15	0.0397 (15)	0.0520 (17)	0.093 (2)	−0.0195 (13)	0.0104 (14)	0.0095 (16)
O16	0.070 (2)	0.0293 (16)	0.163 (4)	0.0137 (15)	0.027 (2)	−0.0059 (19)
O17	0.0534 (18)	0.088 (2)	0.093 (2)	0.0297 (17)	0.0355 (17)	0.0090 (19)
O21	0.0307 (12)	0.0212 (10)	0.0489 (13)	−0.0014 (9)	0.0054 (10)	0.0008 (9)
O22	0.0325 (12)	0.0231 (11)	0.0516 (14)	−0.0041 (9)	0.0051 (10)	0.0049 (10)
O23	0.0291 (12)	0.0228 (11)	0.0652 (16)	−0.0014 (9)	0.0098 (11)	−0.0003 (10)
O24	0.0405 (15)	0.0279 (13)	0.088 (2)	−0.0036 (11)	−0.0055 (13)	0.0006 (13)
O25	0.0515 (16)	0.0310 (13)	0.088 (2)	0.0096 (12)	−0.0058 (15)	0.0071 (13)
O26	0.0336 (13)	0.0613 (18)	0.0752 (19)	0.0058 (13)	0.0120 (13)	−0.0151 (15)
O27	0.0358 (14)	0.0600 (18)	0.093 (2)	−0.0006 (13)	0.0251 (14)	0.0163 (16)
N11	0.0295 (15)	0.0476 (18)	0.0562 (19)	−0.0012 (14)	0.0089 (13)	0.0090 (15)
N12	0.0396 (17)	0.0377 (17)	0.0502 (18)	0.0074 (13)	0.0026 (14)	−0.0109 (14)
N21	0.0383 (16)	0.0226 (13)	0.0482 (17)	0.0040 (12)	0.0030 (13)	−0.0032 (12)
N22	0.0283 (14)	0.0538 (19)	0.0437 (17)	0.0009 (14)	0.0030 (12)	−0.0013 (14)
C11	0.0382 (18)	0.0264 (16)	0.0319 (16)	−0.0034 (13)	0.0083 (13)	0.0018 (12)
C12	0.0341 (16)	0.0246 (15)	0.0294 (16)	−0.0040 (12)	0.0035 (13)	0.0030 (12)
C13	0.0326 (16)	0.0275 (16)	0.0307 (16)	0.0015 (13)	0.0009 (13)	−0.0004 (12)
C14	0.0244 (15)	0.0294 (16)	0.0357 (17)	−0.0014 (12)	0.0040 (12)	0.0020 (13)
C15	0.0349 (17)	0.0239 (15)	0.0363 (17)	−0.0036 (13)	0.0014 (14)	0.0009 (13)
C16	0.0297 (16)	0.0265 (15)	0.0322 (16)	0.0034 (12)	0.0044 (12)	−0.0028 (12)
C17	0.0318 (16)	0.0310 (16)	0.0304 (16)	−0.0049 (13)	0.0079 (13)	−0.0003 (13)
C21	0.0297 (16)	0.0252 (15)	0.0307 (16)	−0.0033 (12)	−0.0021 (12)	0.0018 (12)
C22	0.0260 (15)	0.0261 (15)	0.0305 (15)	−0.0006 (12)	−0.0014 (12)	−0.0003 (12)
C23	0.0267 (15)	0.0284 (16)	0.0324 (16)	0.0004 (12)	−0.0026 (12)	0.0001 (13)
C24	0.0300 (16)	0.0250 (15)	0.0388 (17)	0.0007 (12)	−0.0024 (13)	−0.0025 (13)
C25	0.0279 (16)	0.0355 (17)	0.0368 (17)	0.0080 (13)	−0.0013 (13)	−0.0061 (14)
C26	0.0244 (15)	0.0453 (19)	0.0354 (17)	−0.0009 (14)	0.0007 (13)	−0.0012 (14)
C27	0.0289 (16)	0.0336 (17)	0.0330 (16)	−0.0052 (13)	−0.0004 (13)	0.0017 (13)

Geometric parameters (Å, º) top

Cu1—O12	1.975 (2)	O21—C21	1.232 (4)
Cu1—O3A	1.845 (3)	O22—C21	1.302 (4)
Cu1—O12ⁱ	1.975 (2)	O22—H22	0.8902
Cu1—O3Aⁱ	1.845 (3)	O23—C23	1.279 (4)
Cu2—O1	2.372 (3)	O24—N21	1.214 (4)
Cu2—O2	1.920 (2)	O25—N21	1.224 (4)
Cu2—O11	1.946 (2)	O26—N22	1.228 (4)
Cu2—O21	1.951 (2)	O27—N22	1.226 (4)
Cu2—O23	1.906 (2)	N11—C14	1.468 (4)
O3A—C13	1.314 (4)	N12—C16	1.449 (4)
O3B—C17	1.398 (13)	N21—C24	1.469 (4)
O1W—H1A	0.8112	N22—C26	1.451 (4)
O1W—H1B	0.8840	C11—C12	1.495 (4)
O2W—H2A	0.8242	C12—C17	1.382 (4)
O2W—H2B	0.8885	C12—C13	1.417 (4)
O1—H1	0.8953	C13—C14	1.417 (4)
O1—H2	0.9123	C13—H13	0.9300
O2—H3	0.8760	C14—C15	1.361 (4)
O2—H4	0.8623	C15—C16	1.381 (4)
O3A—H3A	0.9194	C15—H15	0.9300
O3B—C17	1.398 (13)	C16—C17	1.390 (4)
O3B—H3B	0.9100	C17—H17	0.9300
O11—C11	1.272 (4)	C21—C22	1.481 (4)
O12—C11	1.258 (4)	C22—C27	1.379 (4)
O3A—C13	1.314 (4)	C22—C23	1.434 (4)
O3A—H3A	0.9194	C23—C24	1.435 (4)
O3B—H3B	0.9100	C24—C25	1.363 (4)
O14—N11	1.217 (4)	C25—C26	1.390 (5)
O15—N11	1.211 (4)	C25—H25	0.9300
O16—N12	1.202 (4)	C26—C27	1.387 (5)
O17—N12	1.215 (4)	C27—H27	0.9300

O12—Cu1—O3A	89.81 (11)	O11—C11—C12	115.6 (3)
O12—Cu1—O3Aⁱ	90.19 (11)	C17—C12—C13	120.8 (3)
O12ⁱ—Cu1—O3Aⁱ	89.81 (11)	C17—C12—C11	119.0 (3)
O12ⁱ—Cu1—O3A	90.19 (11)	C13—C12—C11	120.2 (3)
O12—Cu1—O12ⁱ	180.0	O3A—C13—C12	126.0 (3)
O3A—Cu1—O3Aⁱ	180.0	O3A—C13—C14	118.0 (3)
O1—Cu2—O2	95.72 (11)	C12—C13—C14	116.0 (3)
O1—Cu2—O11	94.12 (10)	C12—C13—H13	122.0
O1—Cu2—O21	91.51 (9)	C14—C13—H13	122.0
O1—Cu2—O23	94.14 (10)	C15—C14—C13	124.0 (3)
O2—Cu2—O11	93.91 (10)	C15—C14—N11	116.4 (3)
O2—Cu2—O21	90.73 (10)	C13—C14—N11	119.5 (3)
O2—Cu2—O23	169.99 (12)	C14—C15—C16	117.6 (3)
O11—Cu2—O21	172.32 (10)	C14—C15—H15	121.2
O11—Cu2—O23	83.65 (10)	C16—C15—H15	121.2
O21—Cu2—O23	90.74 (9)	C15—C16—C17	121.9 (3)
H1A—O1W—H1B	111.5	C15—C16—N12	118.8 (3)
H2A—O2W—H2B	104.4	C17—C16—N12	119.3 (3)
Cu2—O1—H1	106.2	C12—C17—C16	119.7 (3)
Cu2—O1—H2	116.5	C12—C17—O3B	129.4 (6)
H1—O1—H2	104.3	C16—C17—O3B	110.6 (6)
Cu2—O2—H3	117.8	C12—C17—H17	120.2
Cu2—O2—H4	120.1	C16—C17—H17	120.2
H3—O2—H4	111.7	O21—C21—O22	120.9 (3)
C11—O11—Cu2	133.5 (2)	O21—C21—C22	125.2 (3)
C11—O12—Cu1	131.5 (2)	O22—C21—C22	114.0 (3)
C13—O3A—H3A	99.1	C27—C22—C23	121.3 (3)
C17—O3B—H3B	109.1	C27—C22—C21	118.8 (3)
C21—O21—Cu2	129.18 (19)	C23—C22—C21	119.9 (3)
C21—O22—H22	111.4	O23—C23—C22	124.9 (3)
C23—O23—Cu2	129.8 (2)	O23—C23—C24	120.1 (3)
O15—N11—O14	122.7 (3)	C22—C23—C24	115.0 (3)
O15—N11—C14	119.0 (3)	C25—C24—C23	123.5 (3)
O14—N11—C14	118.1 (3)	C25—C24—N21	116.3 (3)
O16—N12—O17	123.3 (3)	C23—C24—N21	120.1 (3)
O16—N12—C16	118.4 (3)	C24—C25—C26	118.8 (3)
O17—N12—C16	118.3 (3)	C24—C25—H25	120.6
O24—N21—O25	123.0 (3)	C26—C25—H25	120.6
O24—N21—C24	119.9 (3)	C27—C26—C25	121.0 (3)
O25—N21—C24	117.1 (3)	C27—C26—N22	120.0 (3)
O27—N22—O26	123.7 (3)	C25—C26—N22	119.0 (3)
O27—N22—C26	117.9 (3)	C22—C27—C26	120.3 (3)
O26—N22—C26	118.4 (3)	C22—C27—H27	119.9
O12—C11—O11	123.1 (3)	C26—C27—H27	119.9
O12—C11—C12	121.3 (3)

Symmetry code: (i) −x, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O17ⁱⁱ	0.90	2.26	2.943 (4)	133
O1—H1···O24ⁱⁱ	0.90	2.51	3.239 (3)	139
O1—H2···O27ⁱⁱⁱ	0.91	2.03	2.916 (3)	164
O2—H3···O1W	0.88	1.71	2.579 (4)	169
O2—H4···O12	0.86	2.08	2.742 (3)	133
O1W—H1A···O2W	0.81	2.27	2.954 (4)	143
O1W—H1B···O16^iv	0.88	2.19	2.889 (4)	136
O1W—H1B···O15ⁱ	0.88	2.51	3.226 (4)	139
O2W—H2A···O1ⁱⁱ	0.82	1.99	2.775 (3)	159
O2W—H2B···O23ⁱⁱ	0.89	2.16	2.949 (3)	148
O2W—H2B···O24ⁱⁱ	0.89	2.20	2.903 (3)	136
O22—H22···O2W	0.89	1.64	2.532 (3)	178
O3A—H3A···O12	0.92	1.83	2.698 (4)	157
O3B—H3B···O1W^v	0.91	2.64	3.423 (16)	145

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

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Format		BIBTeX
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		Refer
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		CIF
		SGML
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The co-crystal tetra­aqua­bis(2-oxido-3,5-dinitro­benzoato)bis­(2-oxido-3,5-dinitro­benzoic acid)tricopper-diaqua­bis(2-hydr­oxy-3,5-dinitro­benzoato)(2-oxido-3,5-dinitro­benzoic acid)copper-water (0.54/0.92/4): a reformulation?

Supporting information

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checkCIF/PLATON results

The co-crystal tetraaquabis(2-oxido-3,5-dinitrobenzoato)bis(2-oxido-3,5-dinitrobenzoic acid)tricopper-diaquabis(2-hydroxy-3,5-dinitrobenzoato)(2-oxido-3,5-dinitrobenzoic acid)copper-water (0.54/0.92/4): a reformulation?