Caesium bis­[N-(carboxymethyl)imino­diacetato]chromate(III) dihydrate

The title compound, Cs[Cr(C₆H₇NO₆)₂]·2H₂O, behaves like a three-dimensional coordination polymer due to a network of hydrogen-bonding inter­actions and coordination of the caesium cation by eight O atoms. The Cs-O contact distances vary between 2.955 (3) and 3.322 (2) Å.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.022
• wR factor = 0.090
• Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.43 Ratio

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

Caesium bis(nitrilotriacetato)chromium(III) dihydrate

Crystal data

Cs[Cr(C6H7NO6)2]·2H2O	F(000) = 1180
Mr = 599.18	Dx = 2.105 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 9461 reflections
a = 9.118 (5) Å	θ = 2.4–28.4°
b = 12.013 (5) Å	µ = 2.56 mm^−1
c = 17.319 (5) Å	T = 100 K
β = 94.837 (5)°	Plate, orange
V = 1890.3 (14) Å^3	0.2 × 0.19 × 0.07 mm
Z = 4

Data collection

Bruker X8 ApexII 4K KappaCCD diffractometer	4423 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.029
Absorption correction: multi-scan (SADABS; Bruker, 2004)	θmax = 28.4°, θmin = 2.1°
Tmin = 0.628, Tmax = 0.841	h = −12→12
33031 measured reflections	k = −10→16
4686 independent reflections	l = −22→23

Refinement

Refinement on F^2	4 restraints
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.022	w = 1/[σ^2(Fo^2) + (0.051P)^2 + 1.3787P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.091	(Δ/σ)max = 0.001
S = 1.30	Δρmax = 1.61 e Å^−3
4686 reflections	Δρmin = −1.64 e Å^−3
285 parameters

Special details

Experimental. The intensity data was collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 3 s/frame. A total of 1865 frames were collected with a frame width of 0.5° covering up to θ = 28.28° with 99.6% completeness accomplished.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cs1	0.307536 (18)	0.272448 (13)	0.428321 (9)	0.01559 (8)
Cr1	0.00076 (4)	0.48612 (3)	0.24297 (2)	0.00712 (9)
O10	−0.2096 (2)	0.43327 (16)	0.03588 (11)	0.0162 (4)
O11	0.3489 (2)	0.32780 (16)	0.07045 (12)	0.0181 (4)
O8	−0.0538 (2)	0.33557 (15)	0.27277 (11)	0.0144 (4)
O2	0.05902 (19)	0.63639 (15)	0.21352 (11)	0.0135 (3)
N2	0.1256 (2)	0.40062 (16)	0.16571 (11)	0.0075 (4)
O9	−0.15427 (19)	0.48475 (16)	0.15843 (11)	0.0151 (4)
O7	0.0243 (2)	0.15999 (15)	0.27736 (11)	0.0172 (4)
O5	−0.3456 (2)	0.66053 (15)	0.40616 (11)	0.0157 (4)
O4	0.15460 (19)	0.48509 (16)	0.32882 (10)	0.0133 (4)
O3	0.2105 (2)	0.53379 (18)	0.45119 (11)	0.0206 (4)
N1	−0.1218 (2)	0.57306 (16)	0.31952 (11)	0.0087 (4)
O12	0.4962 (2)	0.47459 (19)	0.10659 (14)	0.0267 (5)
H12	0.5553	0.4416	0.0817	0.032*
C3	−0.0300 (3)	0.5796 (2)	0.39544 (15)	0.0154 (5)
H3A	−0.0803	0.5403	0.4344	0.019*
H3B	−0.021	0.6569	0.4111	0.019*
C6	−0.3703 (3)	0.5692 (2)	0.37571 (14)	0.0105 (4)
O6	−0.4921 (2)	0.50956 (19)	0.38227 (14)	0.0265 (5)
H6	−0.4938	0.4567	0.3523	0.032*
O1	0.0025 (2)	0.81603 (15)	0.22197 (11)	0.0150 (4)
C4	0.1236 (3)	0.5304 (2)	0.39269 (15)	0.0119 (4)
C7	0.1479 (3)	0.2866 (2)	0.19934 (16)	0.0122 (5)
H7B	0.2439	0.2829	0.2279	0.015*
H7A	0.1463	0.2327	0.1575	0.015*
C2	−0.0197 (3)	0.7176 (2)	0.23648 (15)	0.0103 (5)
C11	0.2665 (3)	0.4616 (2)	0.16220 (15)	0.0125 (5)
H11A	0.3155	0.4644	0.2141	0.015*
H11B	0.2439	0.5376	0.1465	0.015*
C12	0.3747 (3)	0.4142 (2)	0.10809 (14)	0.0112 (4)
C10	−0.1227 (3)	0.4414 (2)	0.09398 (14)	0.0108 (4)
C9	0.0342 (3)	0.3998 (2)	0.08991 (14)	0.0142 (5)
H9A	0.0306	0.3243	0.0699	0.017*
H9B	0.0821	0.4457	0.0534	0.017*
C1	−0.1473 (3)	0.6848 (2)	0.28313 (15)	0.0135 (5)
H1B	−0.1584	0.7399	0.3232	0.016*
H1A	−0.2377	0.6834	0.2493	0.016*
C5	−0.2615 (3)	0.5123 (2)	0.32603 (15)	0.0120 (5)
H5A	−0.2386	0.4392	0.3476	0.014*
H5B	−0.3092	0.5016	0.2744	0.014*
C8	0.0308 (3)	0.2557 (2)	0.25305 (15)	0.0108 (4)
O13	−0.0134 (3)	0.2677 (3)	0.44164 (16)	0.0418 (7)
O14	0.6458 (3)	0.2858 (2)	0.4620 (2)	0.0403 (7)
H13B	−0.055 (5)	0.230 (3)	0.481 (2)	0.048*
H13A	−0.061 (6)	0.268 (4)	0.3939 (17)	0.048*
H14A	0.702 (5)	0.240 (3)	0.492 (3)	0.048*
H14B	0.685 (5)	0.348 (3)	0.484 (3)	0.048*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.02003 (11)	0.01445 (11)	0.01258 (11)	0.00175 (5)	0.00318 (7)	0.00076 (5)
Cr1	0.00639 (18)	0.00714 (18)	0.00801 (18)	0.00012 (12)	0.00171 (13)	−0.00121 (13)
O10	0.0141 (8)	0.0218 (9)	0.0124 (8)	0.0025 (7)	−0.0018 (7)	−0.0029 (7)
O11	0.0146 (9)	0.0168 (9)	0.0238 (10)	−0.0008 (7)	0.0064 (7)	−0.0087 (7)
O8	0.0138 (8)	0.0101 (8)	0.0204 (9)	−0.0005 (7)	0.0087 (7)	−0.0002 (7)
O2	0.0133 (8)	0.0104 (8)	0.0178 (9)	0.0008 (6)	0.0071 (7)	0.0014 (7)
N2	0.0062 (8)	0.0075 (8)	0.0088 (9)	0.0000 (7)	0.0014 (7)	0.0001 (7)
O9	0.0097 (8)	0.0227 (10)	0.0129 (8)	0.0042 (7)	0.0001 (6)	−0.0057 (7)
O7	0.0204 (9)	0.0115 (8)	0.0202 (9)	0.0008 (7)	0.0043 (7)	0.0058 (7)
O5	0.0148 (9)	0.0144 (8)	0.0185 (9)	−0.0010 (7)	0.0055 (7)	−0.0059 (7)
O4	0.0104 (8)	0.0183 (9)	0.0113 (8)	0.0033 (7)	0.0008 (6)	−0.0027 (7)
O3	0.0150 (9)	0.0320 (11)	0.0140 (9)	0.0068 (8)	−0.0032 (7)	−0.0054 (8)
N1	0.0072 (9)	0.0084 (9)	0.0106 (9)	−0.0006 (7)	0.0015 (7)	−0.0002 (7)
O12	0.0194 (10)	0.0284 (11)	0.0334 (12)	−0.0019 (9)	0.0092 (9)	−0.0031 (9)
C3	0.0108 (11)	0.0240 (13)	0.0113 (11)	0.0048 (10)	−0.0002 (9)	−0.0050 (10)
C6	0.0094 (10)	0.0113 (10)	0.0109 (10)	0.0022 (8)	0.0021 (8)	0.0014 (8)
O6	0.0215 (10)	0.0248 (11)	0.0342 (12)	−0.0028 (8)	0.0088 (9)	−0.0036 (9)
O1	0.0158 (9)	0.0096 (8)	0.0200 (9)	0.0001 (7)	0.0042 (7)	0.0025 (7)
C4	0.0100 (10)	0.0132 (11)	0.0127 (11)	−0.0006 (9)	0.0017 (9)	−0.0001 (9)
C7	0.0120 (11)	0.0093 (10)	0.0161 (12)	0.0038 (8)	0.0057 (9)	0.0037 (9)
C2	0.0097 (11)	0.0113 (11)	0.0099 (11)	0.0005 (8)	0.0014 (9)	0.0008 (8)
C11	0.0089 (10)	0.0112 (11)	0.0182 (12)	−0.0031 (8)	0.0057 (9)	−0.0045 (9)
C12	0.0090 (10)	0.0129 (11)	0.0120 (11)	0.0027 (8)	0.0022 (8)	0.0006 (9)
C10	0.0092 (10)	0.0094 (10)	0.0139 (11)	−0.0002 (8)	0.0020 (8)	0.0016 (9)
C9	0.0109 (11)	0.0224 (12)	0.0095 (11)	0.0041 (9)	0.0010 (9)	−0.0017 (9)
C1	0.0139 (11)	0.0084 (11)	0.0194 (12)	0.0030 (9)	0.0076 (9)	0.0034 (9)
C5	0.0089 (10)	0.0109 (11)	0.0170 (11)	−0.0026 (8)	0.0062 (9)	−0.0032 (9)
C8	0.0103 (11)	0.0107 (10)	0.0111 (11)	−0.0012 (9)	−0.0001 (9)	−0.0001 (9)
O13	0.0298 (14)	0.074 (2)	0.0229 (13)	−0.0121 (13)	0.0089 (11)	−0.0035 (12)
O14	0.0279 (13)	0.0354 (14)	0.0551 (18)	−0.0057 (10)	−0.0106 (12)	0.0194 (13)

Geometric parameters (Å, º)

Cs1—O13	2.955 (3)	N1—C3	1.500 (3)
Cs1—O5^i	2.970 (2)	O12—C12	1.326 (3)
Cs1—O14	3.095 (3)	O12—H12	0.82
Cs1—O10^ii	3.106 (2)	C3—C4	1.524 (3)
Cs1—O2^iii	3.2696 (19)	C3—H3A	0.97
Cs1—O1^iii	3.288 (2)	C3—H3B	0.97
Cs1—O3	3.295 (2)	C6—O6	1.334 (3)
Cs1—O4	3.322 (2)	C6—C5	1.528 (3)
Cr1—O9	1.9476 (19)	O6—H6	0.82
Cr1—O4	1.9562 (19)	O1—C2	1.229 (3)
Cr1—O8	1.9564 (19)	C7—C8	1.520 (4)
Cr1—O2	1.9614 (19)	C7—H7B	0.97
Cr1—N1	2.085 (2)	C7—H7A	0.97
Cr1—N2	2.097 (2)	C2—C1	1.523 (3)
O10—C10	1.231 (3)	C11—C12	1.527 (3)
O11—C12	1.238 (3)	C11—H11A	0.97
O8—C8	1.294 (3)	C11—H11B	0.97
O2—C2	1.294 (3)	C10—C9	1.523 (3)
N2—C11	1.485 (3)	C9—H9A	0.97
N2—C9	1.494 (3)	C9—H9B	0.97
N2—C7	1.496 (3)	C1—H1B	0.97
O9—C10	1.286 (3)	C1—H1A	0.97
O7—C8	1.228 (3)	C5—H5A	0.97
O5—C6	1.230 (3)	C5—H5B	0.97
O4—C4	1.286 (3)	O13—H13B	0.93 (4)
O3—C4	1.233 (3)	O13—H13A	0.90 (2)
N1—C5	1.481 (3)	O14—H14A	0.89 (5)
N1—C1	1.493 (3)	O14—H14B	0.90 (4)
O13—Cs1—O5^i	88.04 (7)	C7—N2—Cr1	105.27 (14)
O13—Cs1—O14	164.59 (9)	C10—O9—Cr1	117.05 (16)
O5^i—Cs1—O14	76.72 (8)	C8—O7—Cs1	81.49 (15)
O13—Cs1—O10^ii	80.66 (7)	C6—O5—Cs1^i	131.15 (16)
O5^i—Cs1—O10^ii	69.18 (6)	C4—O4—Cr1	117.10 (16)
O14—Cs1—O10^ii	91.60 (6)	C4—O4—Cs1	89.58 (14)
O13—Cs1—O2^iii	118.86 (7)	Cr1—O4—Cs1	129.93 (8)
O5^i—Cs1—O2^iii	147.16 (5)	C4—O3—Cs1	91.75 (16)
O14—Cs1—O2^iii	74.90 (8)	C5—N1—C1	111.79 (19)
O10^ii—Cs1—O2^iii	95.37 (5)	C5—N1—C3	112.27 (19)
O13—Cs1—O1^iii	131.00 (7)	C1—N1—C3	112.3 (2)
O5^i—Cs1—O1^iii	133.99 (5)	C5—N1—Cr1	108.18 (14)
O14—Cs1—O1^iii	63.75 (7)	C1—N1—Cr1	104.76 (14)
O10^ii—Cs1—O1^iii	131.14 (5)	C3—N1—Cr1	107.09 (14)
O2^iii—Cs1—O1^iii	39.69 (5)	C12—O12—H12	109.5
O13—Cs1—O3	74.40 (7)	N1—C3—C4	113.5 (2)
O5^i—Cs1—O3	68.67 (5)	N1—C3—H3A	108.9
O14—Cs1—O3	101.62 (7)	C4—C3—H3A	108.9
O10^ii—Cs1—O3	131.17 (5)	N1—C3—H3B	108.9
O2^iii—Cs1—O3	133.43 (5)	C4—C3—H3B	108.9
O1^iii—Cs1—O3	96.21 (5)	H3A—C3—H3B	107.7
O13—Cs1—O4	71.35 (7)	O5—C6—O6	124.5 (2)
O5^i—Cs1—O4	107.58 (5)	O5—C6—C5	122.5 (2)
O14—Cs1—O4	115.21 (6)	O6—C6—C5	113.1 (2)
O10^ii—Cs1—O4	151.97 (5)	O6—C6—Cs1^i	104.50 (15)
O2^iii—Cs1—O4	99.28 (5)	C5—C6—Cs1^i	130.94 (15)
O1^iii—Cs1—O4	72.12 (5)	C6—O6—H6	109.5
O3—Cs1—O4	39.14 (5)	C2—O1—Cs1^vi	96.63 (15)
O13—Cs1—O6^iv	124.81 (8)	O3—C4—O4	123.2 (2)
O5^i—Cs1—O6^iv	88.77 (6)	O3—C4—C3	119.3 (2)
O14—Cs1—O6^iv	58.08 (6)	O4—C4—C3	117.4 (2)
O10^ii—Cs1—O6^iv	146.59 (5)	O3—C4—Cs1	67.95 (15)
O2^iii—Cs1—O6^iv	90.06 (5)	O4—C4—Cs1	69.20 (13)
O1^iii—Cs1—O6^iv	51.11 (5)	C3—C4—Cs1	138.92 (17)
O3—Cs1—O6^iv	53.46 (6)	N2—C7—C8	112.5 (2)
O4—Cs1—O6^iv	57.46 (6)	N2—C7—H7B	109.1
O13—Cs1—C4	64.80 (8)	C8—C7—H7B	109.1
O5^i—Cs1—C4	86.92 (6)	N2—C7—H7A	109.1
O14—Cs1—C4	115.84 (7)	C8—C7—H7A	109.1
O10^ii—Cs1—C4	138.69 (6)	H7B—C7—H7A	107.8
O2^iii—Cs1—C4	120.37 (5)	O1—C2—O2	123.9 (2)
O1^iii—Cs1—C4	89.77 (6)	O1—C2—C1	120.2 (2)
O3—Cs1—C4	20.30 (5)	O2—C2—C1	115.9 (2)
O4—Cs1—C4	21.21 (5)	O1—C2—Cs1^vi	63.77 (14)
O6^iv—Cs1—C4	60.01 (6)	O2—C2—Cs1^vi	63.27 (13)
O13—Cs1—C2^iii	130.75 (7)	C1—C2—Cs1^vi	160.51 (17)
O5^i—Cs1—C2^iii	141.19 (6)	N2—C11—C12	116.6 (2)
O14—Cs1—C2^iii	64.54 (8)	N2—C11—H11A	108.1
O10^ii—Cs1—C2^iii	112.52 (6)	C12—C11—H11A	108.1
O2^iii—Cs1—C2^iii	20.69 (5)	N2—C11—H11B	108.1
O1^iii—Cs1—C2^iii	19.59 (5)	C12—C11—H11B	108.1
O3—Cs1—C2^iii	115.63 (5)	H11A—C11—H11B	107.3
O4—Cs1—C2^iii	87.71 (5)	O11—C12—O12	124.8 (2)
O6^iv—Cs1—C2^iii	69.37 (6)	O11—C12—C11	122.1 (2)
C4—Cs1—C2^iii	107.21 (6)	O12—C12—C11	113.1 (2)
O13—Cs1—O7	54.68 (7)	O10—C10—O9	124.5 (2)
O5^i—Cs1—O7	141.69 (5)	O10—C10—C9	118.6 (2)
O14—Cs1—O7	139.78 (7)	O9—C10—C9	116.9 (2)
O10^ii—Cs1—O7	93.71 (5)	O9—C10—Cs1^v	151.50 (16)
O2^iii—Cs1—O7	64.92 (5)	C9—C10—Cs1^v	81.01 (13)
O1^iii—Cs1—O7	83.33 (5)	N2—C9—C10	114.4 (2)
O3—Cs1—O7	104.46 (5)	N2—C9—H9A	108.7
O4—Cs1—O7	71.49 (5)	C10—C9—H9A	108.7
O6^iv—Cs1—O7	118.20 (5)	N2—C9—H9B	108.7
C4—Cs1—O7	84.62 (5)	C10—C9—H9B	108.7
C2^iii—Cs1—O7	76.68 (6)	H9A—C9—H9B	107.6
O9—Cr1—O4	178.90 (8)	N1—C1—C2	110.95 (19)
O9—Cr1—O8	90.35 (8)	N1—C1—H1B	109.4
O4—Cr1—O8	88.60 (8)	C2—C1—H1B	109.4
O9—Cr1—O2	90.43 (8)	N1—C1—H1A	109.4
O4—Cr1—O2	90.62 (8)	C2—C1—H1A	109.4
O8—Cr1—O2	179.00 (8)	H1B—C1—H1A	108
O9—Cr1—N1	95.06 (8)	N1—C5—C6	115.2 (2)
O4—Cr1—N1	84.74 (8)	N1—C5—H5A	108.5
O8—Cr1—N1	97.68 (8)	C6—C5—H5A	108.5
O2—Cr1—N1	82.86 (8)	N1—C5—H5B	108.5
O9—Cr1—N2	85.11 (8)	C6—C5—H5B	108.5
O4—Cr1—N2	95.10 (8)	H5A—C5—H5B	107.5
O8—Cr1—N2	83.06 (8)	O7—C8—O8	123.8 (2)
O2—Cr1—N2	96.39 (8)	O7—C8—C7	119.7 (2)
N1—Cr1—N2	179.24 (8)	O8—C8—C7	116.5 (2)
C10—O10—Cs1^v	119.49 (16)	O7—C8—Cs1	79.80 (15)
C8—O8—Cr1	116.44 (16)	O8—C8—Cs1	96.93 (15)
C2—O2—Cr1	116.41 (16)	C7—C8—Cs1	91.30 (15)
C2—O2—Cs1^vi	96.04 (14)	Cs1—O13—H13B	122 (3)
Cr1—O2—Cs1^vi	141.41 (8)	Cs1—O13—H13A	110 (4)
C11—N2—C9	112.81 (19)	H13B—O13—H13A	119 (5)
C11—N2—C7	112.22 (19)	Cs1—O14—H14A	127 (4)
C9—N2—C7	112.53 (19)	Cs1—O14—H14B	118 (3)
C11—N2—Cr1	107.62 (14)	H14A—O14—H14B	94 (4)
C9—N2—Cr1	105.75 (14)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O13—H13A···O8	0.90 (2)	2.26 (4)	3.028 (3)	143 (5)
O13—H13A···O7	0.90 (2)	2.57 (5)	3.170 (4)	124 (4)
C11—H11A···O4	0.97	2.58	3.154 (3)	118
C11—H11B···O2	0.97	2.44	3.011 (3)	118
C1—H1B···O5	0.97	2.51	2.923 (3)	105
C5—H5A···O8	0.97	2.54	3.040 (3)	112
C5—H5B···O9	0.97	2.56	3.157 (3)	120