A gadolinium-based metal–organic framework, poly[[tris­(μ4-benzene-1,4-dicarboxyl­ato)bis­(μ2-N,N-diethyl­formamide)digadolinium(III)] monohydrate]

Poulsen, R.D.; Overgaard, J.; Chevallier, M.-A.; Clausen, H.F.; Iversen, B.B.

doi:10.1107/S1600536805018271

A gadolinium-based metal–organic framework, poly[[tris(μ₄-benzene-1,4-dicarboxylato)bis(μ₂-N,N-diethylformamide)digadolinium(III)] monohydrate]

R. D. Poulsen, J. Overgaard, M.-A. Chevallier, H. F. Clausen and B. B. Iversen

The crystal structure of the title compound, {[Gd₂(C₈H₄O₄)₃(C₅H₁₁NO)₂]·H₂O}_n, consists of chains of Gd atoms interconnected by a benzene-1,4-dicarboxylate (BDC) linker. The chains are also intraconnected by carboxylate groups from the BDC linker, thus generating a three-dimensional framework with large cavities. The coordination of the eight carboxylate O atoms around the Gd^III ion is distorted dodecahedral, due to the steric constraints of the carboxylate groups. The large anisotropic displacement parameters of the atoms of the coordinated diethylformamide (DEF) and the disorder in their positions indicate loose bonding to the framework, and hence solvent exchange may be possible. Additionally, one water molecule is located in the cavity.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018271/lh6399sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018271/lh6399Isup2.hkl Contains datablock I

CCDC reference: 277710

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
H-atom completeness 95%
Disorder in main residue
R factor = 0.022
wR factor = 0.054
Data-to-parameter ratio = 41.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...      10.00 Ratio

Author Response: The DEF molecule is only loosely attached to the framework and is placed in channels, which makes it prone to significant thermal motion.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.29 Ratio

Author Response: The DEF molecule is only loosely attached to the framework and is placed in channels, which makes it prone to significant thermal motion.


Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.69
PLAT213_ALERT_2_C Atom C20     has ADP max/min Ratio .............       3.90 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.74 Ratio

Author Response: The DEF molecule is only loosely attached to the framework and is placed in channels, which makes it prone to significant thermal motion.

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.38 Ratio

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C34 H36 Gd2 N2 O15
            Atom count from the _atom_site data:  C34 H34 Gd2 N2 O15
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C34 H36 Gd2 N2 O15
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        136.00    136.00    0.00
           H        144.00    136.00    8.00
           Gd         8.00      8.00    0.00
           N          8.00      8.00    0.00
           O         60.00     60.00    0.00
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           43.01
           From the CIF: _reflns_number_total              11366
           From the CIF: _diffrn_reflns_limit_ max hkl   29.   20.   32.
           From the CIF: _diffrn_reflns_limit_ min hkl  -33.  -20.  -33.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   34.   21.   35.
           Calculated minimum hkl  -34.  -21.  -35.

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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: Please provide missing details; cell refinement: SAINT-Plus; data reduction: SAINT-Plus (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2004); software used to prepare material for publication: enCIFer (version 1.1; Allen et al., 2004).

poly[[tris(µ₄-benzene-1,4-dicarboxylato)bis(µ₂– N,N-diethylformamide)digadolinium(III)] monohydrate] top

Crystal data top

[Gd₂(C₈H₄O₄)₃(C₅H₁₁NO)₂]·H₂O	F(000) = 2000
M_r = 1025.13	D_x = 1.864 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 7811 reflections
a = 18.0582 (5) Å	θ = 2.8–42.4°
b = 11.4381 (3) Å	µ = 3.67 mm⁻¹
c = 18.6791 (4) Å	T = 100 K
β = 108.796 (1)°	Block, white
V = 3652.44 (16) Å³	0.20 × 0.05 × 0.05 mm
Z = 4

Data collection top

Bruker SMART APEXII CCD-based diffractometer	11366 independent reflections
Radiation source: fine-focus sealed tube, Siemens K FFMO 2K 90	9378 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.039
Detector resolution: 83.33 pixels mm^-1	θ_max = 43.0°, θ_min = 2.1°
φ and ω scans	h = −33→29
Absorption correction: multi-scan (Blessing, 1995)	k = −20→20
T_min = 0.741, T_max = 0.830	l = −33→32
61459 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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.054	H-atom parameters constrained
S = 0.95	w = 1/[σ²(F_o²) + (0.0284P)²] where P = (F_o² + 2F_c²)/3
11366 reflections	(Δ/σ)_max = 0.001
277 parameters	Δρ_max = 2.59 e Å⁻³
0 restraints	Δρ_min = −0.96 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)
Gd1	0.001829 (3)	0.559920 (4)	0.102180 (3)	0.00726 (2)
O1	0.08900 (6)	0.56023 (9)	0.22407 (6)	0.01713 (18)
O31	−0.07784 (6)	0.43229 (9)	0.00789 (7)	0.01854 (19)
C1	0.11733 (7)	0.56150 (10)	0.29411 (7)	0.01022 (17)
O11	−0.08653 (5)	0.51300 (8)	0.16110 (5)	0.01153 (14)
O14	0.10513 (6)	0.68267 (9)	0.09204 (6)	0.01663 (17)
O21	−0.02661 (7)	0.74494 (9)	0.15146 (6)	0.01815 (18)
O41	−0.07090 (6)	0.67660 (9)	0.00048 (5)	0.01924 (19)
C11	0.18656 (7)	0.69969 (11)	0.01577 (7)	0.0142 (2)
C2	0.19404 (7)	0.62278 (11)	0.32888 (7)	0.01196 (18)
C3	0.22907 (8)	0.68160 (13)	0.28281 (7)	0.0176 (2)
H3	0.2064	0.6782	0.2294	0.021*
C12	0.19865 (8)	0.67711 (12)	−0.05289 (8)	0.0165 (2)
H12	0.1636	0.6276	−0.0891	0.020*
C7	0.22854 (8)	0.62536 (12)	0.40715 (7)	0.0144 (2)
H7	0.2053	0.5841	0.4386	0.017*
C10	0.11899 (7)	0.64679 (11)	0.03387 (7)	0.0142 (2)
O13	0.07687 (8)	0.39149 (12)	0.11365 (6)	0.0318 (3)
C6	0.29705 (8)	0.68840 (12)	0.43921 (7)	0.0169 (2)
H6	0.3209	0.6894	0.4926	0.020*
C13	0.23812 (8)	0.77300 (13)	0.06843 (8)	0.0182 (2)
H13	0.2299	0.7889	0.1152	0.022*
C5	0.33072 (9)	0.75001 (13)	0.39337 (7)	0.0188 (2)
C41	−0.09999 (9)	0.67298 (13)	−0.07060 (8)	0.0216 (3)
C4	0.29713 (9)	0.74512 (14)	0.31507 (8)	0.0223 (3)
H4	0.3209	0.7854	0.2837	0.027*
N16	−0.05939 (13)	0.93673 (12)	0.13197 (13)	0.0370 (4)
C15	−0.02170 (15)	0.84050 (15)	0.12457 (15)	0.0436 (6)
H15	0.0126	0.8466	0.0954	0.052*
C19	−0.1864 (2)	0.9755 (4)	0.1531 (3)	0.0573 (14)	0.622 (6)
H19A	−0.2109	0.9768	0.1929	0.086*	0.622 (6)
H19B	−0.2134	0.9186	0.1143	0.086*	0.622 (6)
H19C	−0.1901	1.0533	0.1303	0.086*	0.622 (6)
C20	−0.0182 (3)	1.1406 (4)	0.1242 (5)	0.105 (3)	0.622 (6)
H20A	−0.0230	1.2082	0.0907	0.158*	0.622 (6)
H20B	0.0368	1.1165	0.1439	0.158*	0.622 (6)
H20C	−0.0366	1.1620	0.1664	0.158*	0.622 (6)
C19A	−0.1394 (7)	0.9902 (10)	0.2082 (7)	0.089 (4)	0.378 (6)
H19D	−0.1923	0.9792	0.2108	0.134*	0.378 (6)
H19E	−0.1298	1.0737	0.2034	0.134*	0.378 (6)
H19F	−0.1011	0.9596	0.2544	0.134*	0.378 (6)
C20A	−0.0652 (5)	1.0785 (6)	0.0379 (5)	0.056 (2)	0.378 (6)
H20D	−0.0436	1.1513	0.0253	0.085*	0.378 (6)
H20E	−0.1208	1.0894	0.0313	0.085*	0.378 (6)
H20F	−0.0592	1.0158	0.0044	0.085*	0.378 (6)
C17	−0.0658 (3)	1.0433 (3)	0.0815 (3)	0.0497 (13)	0.626 (7)
H17A	−0.0478	1.0226	0.0384	0.060*	0.626 (7)
H17B	−0.1212	1.0680	0.0610	0.060*	0.626 (7)
C18	−0.1019 (2)	0.9415 (2)	0.1867 (2)	0.0290 (7)	0.626 (7)
H18A	−0.0756	0.9984	0.2268	0.035*	0.626 (7)
H18B	−0.0989	0.8639	0.2109	0.035*	0.626 (7)
C17A	−0.0219 (4)	1.0459 (4)	0.1193 (4)	0.0326 (14)	0.374 (7)
H17C	0.0344	1.0332	0.1271	0.039*	0.374 (7)
H17D	−0.0273	1.1080	0.1542	0.039*	0.374 (7)
C18A	−0.1320 (5)	0.9287 (5)	0.1438 (5)	0.0387 (18)	0.374 (7)
H18C	−0.1433	0.8450	0.1491	0.046*	0.374 (7)
H18D	−0.1726	0.9584	0.0981	0.046*	0.374 (7)
O99	−0.0274 (3)	1.2785 (5)	0.2561 (4)	0.106 (2)*	0.50

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Gd1	0.00684 (2)	0.00960 (2)	0.00528 (3)	−0.00035 (2)	0.00190 (2)	0.00008 (2)
O1	0.0128 (4)	0.0305 (5)	0.0068 (4)	−0.0046 (3)	0.0012 (3)	0.0011 (3)
O31	0.0150 (4)	0.0224 (5)	0.0208 (5)	−0.0110 (3)	0.0094 (4)	−0.0105 (4)
C1	0.0095 (4)	0.0136 (4)	0.0073 (4)	0.0013 (3)	0.0025 (3)	0.0000 (3)
O11	0.0112 (3)	0.0154 (4)	0.0095 (4)	−0.0018 (3)	0.0053 (3)	−0.0020 (3)
O14	0.0173 (4)	0.0220 (4)	0.0138 (4)	−0.0087 (4)	0.0094 (3)	−0.0059 (4)
O21	0.0257 (5)	0.0151 (4)	0.0142 (4)	0.0010 (4)	0.0071 (4)	−0.0028 (3)
O41	0.0256 (5)	0.0213 (4)	0.0083 (4)	0.0115 (4)	0.0019 (3)	0.0022 (3)
C11	0.0137 (5)	0.0174 (5)	0.0140 (5)	−0.0072 (4)	0.0080 (4)	−0.0055 (4)
C2	0.0137 (5)	0.0140 (4)	0.0080 (4)	−0.0027 (4)	0.0032 (4)	−0.0006 (4)
C3	0.0208 (5)	0.0241 (6)	0.0072 (5)	−0.0099 (5)	0.0034 (4)	−0.0007 (4)
C12	0.0165 (5)	0.0216 (5)	0.0139 (5)	−0.0096 (4)	0.0085 (4)	−0.0069 (4)
C7	0.0162 (5)	0.0183 (5)	0.0080 (5)	−0.0054 (4)	0.0030 (4)	−0.0002 (4)
C10	0.0135 (5)	0.0174 (5)	0.0138 (5)	−0.0062 (4)	0.0074 (4)	−0.0035 (4)
O13	0.0444 (7)	0.0370 (6)	0.0103 (4)	0.0311 (6)	0.0038 (4)	0.0006 (4)
C6	0.0211 (5)	0.0197 (5)	0.0078 (5)	−0.0082 (5)	0.0018 (4)	−0.0006 (4)
C13	0.0186 (5)	0.0253 (6)	0.0142 (5)	−0.0124 (5)	0.0101 (4)	−0.0086 (5)
C5	0.0236 (6)	0.0216 (6)	0.0091 (5)	−0.0128 (5)	0.0025 (4)	−0.0012 (4)
C41	0.0292 (7)	0.0234 (6)	0.0100 (5)	0.0163 (5)	0.0032 (5)	0.0028 (5)
C4	0.0283 (7)	0.0281 (7)	0.0085 (5)	−0.0173 (6)	0.0033 (5)	−0.0003 (5)
N16	0.0540 (11)	0.0133 (5)	0.0559 (12)	−0.0004 (6)	0.0345 (10)	0.0001 (6)
C15	0.0628 (14)	0.0153 (6)	0.0760 (16)	−0.0070 (7)	0.0546 (14)	−0.0074 (8)
C19	0.0315 (18)	0.050 (2)	0.087 (4)	0.0063 (17)	0.014 (2)	−0.009 (2)
C20	0.048 (2)	0.037 (2)	0.187 (7)	−0.0153 (19)	−0.024 (3)	0.056 (3)
C19A	0.092 (8)	0.099 (8)	0.106 (9)	−0.034 (6)	0.074 (7)	−0.067 (7)
C20A	0.049 (4)	0.045 (3)	0.070 (5)	0.012 (3)	0.013 (4)	0.037 (3)
C17	0.058 (3)	0.0241 (14)	0.070 (3)	0.0105 (16)	0.025 (3)	0.0231 (17)
C18	0.0346 (16)	0.0220 (11)	0.0317 (18)	0.0042 (10)	0.0127 (14)	−0.0075 (11)
C17A	0.036 (3)	0.0129 (16)	0.051 (4)	−0.0009 (16)	0.016 (3)	0.0037 (18)
C18A	0.046 (4)	0.025 (2)	0.058 (5)	0.000 (2)	0.034 (4)	−0.003 (2)

Geometric parameters (Å, º) top

Gd1—O11	2.2754 (9)	C5—C41^iv	1.5007 (19)
Gd1—O1	2.3135 (10)	C41—O13ⁱ	1.2574 (17)
Gd1—O13	2.3253 (11)	C41—C5^v	1.5007 (19)
Gd1—O41	2.3468 (10)	C4—H4	0.9500
Gd1—O31	2.3811 (10)	N16—C15	1.325 (2)
Gd1—O14	2.3905 (9)	N16—C18A	1.401 (6)
Gd1—O21	2.4278 (10)	N16—C18	1.464 (4)
Gd1—O31ⁱ	2.8175 (11)	N16—C17A	1.475 (5)
Gd1—Gd1ⁱ	4.0364 (1)	N16—C17	1.522 (4)
O1—C1	1.2418 (15)	C15—H15	0.9500
O31—C10ⁱ	1.2670 (15)	C19—C18	1.503 (6)
O31—Gd1ⁱ	2.8175 (11)	C19—H19A	0.9800
C1—O11ⁱⁱ	1.2715 (15)	C19—H19B	0.9800
C1—C2	1.5007 (17)	C19—H19C	0.9800
O11—C1ⁱⁱ	1.2715 (15)	C20—C17	1.474 (8)
O14—C10	1.2598 (15)	C20—H20A	0.9800
O21—C15	1.218 (2)	C20—H20B	0.9800
O41—C41	1.2613 (17)	C20—H20C	0.9800
C11—C12	1.3926 (17)	C19A—C18A	1.436 (10)
C11—C13	1.3955 (18)	C19A—H19D	0.9800
C11—C10	1.4952 (16)	C19A—H19E	0.9800
C2—C7	1.3927 (17)	C19A—H19F	0.9800
C2—C3	1.3944 (17)	C20A—C17A	1.516 (11)
C3—C4	1.3872 (19)	C20A—H20D	0.9800
C3—H3	0.9500	C20A—H20E	0.9800
C12—C13ⁱⁱⁱ	1.3883 (17)	C20A—H20F	0.9800
C12—H12	0.9500	C17—H17A	0.9900
C7—C6	1.3898 (18)	C17—H17B	0.9900
C7—H7	0.9500	C18—H18A	0.9900
C10—O31ⁱ	1.2670 (15)	C18—H18B	0.9900
O13—C41ⁱ	1.2574 (17)	C17A—H17C	0.9900
C6—C5	1.3911 (19)	C17A—H17D	0.9900
C6—H6	0.9500	C18A—H18C	0.9900
C13—C12ⁱⁱⁱ	1.3883 (17)	C18A—H18D	0.9900
C13—H13	0.9500	O99—O99ⁱⁱ	1.086 (11)
C5—C4	1.3923 (19)

O11—Gd1—O1	83.40 (3)	C6—C5—C41^iv	119.21 (12)
O11—Gd1—O13	103.81 (5)	C4—C5—C41^iv	120.84 (12)
O1—Gd1—O13	73.68 (4)	O13ⁱ—C41—O41	125.52 (13)
O11—Gd1—O41	103.23 (4)	O13ⁱ—C41—C5^v	117.27 (12)
O1—Gd1—O41	145.25 (4)	O41—C41—C5^v	117.20 (12)
O13—Gd1—O41	134.69 (4)	C3—C4—C5	120.16 (12)
O11—Gd1—O31	82.09 (3)	C3—C4—H4	119.9
O1—Gd1—O31	141.83 (4)	C5—C4—H4	119.9
O13—Gd1—O31	75.85 (4)	C15—N16—C18A	120.0 (3)
O41—Gd1—O31	72.71 (4)	C15—N16—C18	120.43 (19)
O11—Gd1—O14	149.72 (3)	C15—N16—C17A	114.1 (3)
O1—Gd1—O14	77.07 (3)	C18A—N16—C17A	125.6 (3)
O13—Gd1—O14	92.72 (5)	C18—N16—C17A	116.8 (3)
O41—Gd1—O14	81.33 (4)	C15—N16—C17	122.7 (2)
O31—Gd1—O14	127.05 (3)	C18A—N16—C17	105.2 (4)
O11—Gd1—O21	75.83 (3)	C18—N16—C17	116.8 (2)
O1—Gd1—O21	77.61 (4)	O21—C15—N16	126.48 (18)
O13—Gd1—O21	151.10 (4)	O21—C15—H15	116.8
O41—Gd1—O21	71.31 (4)	N16—C15—H15	116.8
O31—Gd1—O21	131.58 (4)	C18—C19—H19A	109.5
O14—Gd1—O21	77.52 (4)	C18—C19—H19B	109.5
O11—Gd1—O31ⁱ	160.55 (3)	H19A—C19—H19B	109.5
O1—Gd1—O31ⁱ	112.41 (4)	C18—C19—H19C	109.5
O13—Gd1—O31ⁱ	71.76 (4)	H19A—C19—H19C	109.5
O41—Gd1—O31ⁱ	70.64 (4)	H19B—C19—H19C	109.5
O31—Gd1—O31ⁱ	78.46 (3)	C17—C20—H20A	109.5
O14—Gd1—O31ⁱ	49.27 (3)	C17—C20—H20B	109.5
O21—Gd1—O31ⁱ	117.48 (3)	H20A—C20—H20B	109.5
C1—O1—Gd1	162.85 (9)	C17—C20—H20C	109.5
C10ⁱ—O31—Gd1	171.04 (10)	H20A—C20—H20C	109.5
C10ⁱ—O31—Gd1ⁱ	84.27 (8)	H20B—C20—H20C	109.5
Gd1—O31—Gd1ⁱ	101.54 (3)	C18A—C19A—H19D	109.5
O1—C1—O11ⁱⁱ	124.68 (11)	C18A—C19A—H19E	109.5
O1—C1—C2	118.10 (11)	H19D—C19A—H19E	109.5
O11ⁱⁱ—C1—C2	117.22 (11)	C18A—C19A—H19F	109.5
C1ⁱⁱ—O11—Gd1	137.64 (8)	H19D—C19A—H19F	109.5
C10—O14—Gd1	104.71 (8)	H19E—C19A—H19F	109.5
C15—O21—Gd1	125.00 (12)	C17A—C20A—H20D	109.5
C41—O41—Gd1	140.18 (9)	C17A—C20A—H20E	109.5
C12—C11—C13	119.59 (11)	H20D—C20A—H20E	109.5
C12—C11—C10	120.97 (11)	C17A—C20A—H20F	109.5
C13—C11—C10	119.44 (11)	H20D—C20A—H20F	109.5
C7—C2—C3	119.95 (11)	H20E—C20A—H20F	109.5
C7—C2—C1	120.17 (11)	C20—C17—N16	110.8 (4)
C3—C2—C1	119.82 (11)	C20—C17—H17A	109.5
C4—C3—C2	119.95 (12)	N16—C17—H17A	109.5
C4—C3—H3	120.0	C20—C17—H17B	109.5
C2—C3—H3	120.0	N16—C17—H17B	109.5
C13ⁱⁱⁱ—C12—C11	119.99 (12)	H17A—C17—H17B	108.1
C13ⁱⁱⁱ—C12—H12	120.0	N16—C18—C19	114.1 (4)
C11—C12—H12	120.0	N16—C18—H18A	108.7
C6—C7—C2	119.89 (11)	C19—C18—H18A	108.7
C6—C7—H7	120.1	N16—C18—H18B	108.7
C2—C7—H7	120.1	C19—C18—H18B	108.7
O14—C10—O31ⁱ	121.57 (11)	H18A—C18—H18B	107.6
O14—C10—C11	117.82 (11)	N16—C17A—C20A	104.7 (5)
O31ⁱ—C10—C11	120.61 (11)	N16—C17A—H17C	110.8
O14—C10—Gd1	51.08 (6)	C20A—C17A—H17C	110.8
O31ⁱ—C10—Gd1	70.63 (7)	N16—C17A—H17D	110.8
C11—C10—Gd1	168.03 (9)	C20A—C17A—H17D	110.8
C41ⁱ—O13—Gd1	136.94 (10)	H17C—C17A—H17D	108.9
C7—C6—C5	120.17 (12)	N16—C18A—C19A	116.4 (7)
C7—C6—H6	119.9	N16—C18A—H18C	108.2
C5—C6—H6	119.9	C19A—C18A—H18C	108.2
C12ⁱⁱⁱ—C13—C11	120.43 (12)	N16—C18A—H18D	108.2
C12ⁱⁱⁱ—C13—H13	119.8	C19A—C18A—H18D	108.2
C11—C13—H13	119.8	H18C—C18A—H18D	107.3
C6—C5—C4	119.83 (12)

Symmetry codes: (i) −x, −y+1, −z; (ii) −x, y, −z+1/2; (iii) −x+1/2, −y+3/2, −z; (iv) x+1/2, −y+3/2, z+1/2; (v) x−1/2, −y+3/2, z−1/2.

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A gadolinium-based metal–organic framework, poly[[tris­(μ4-benzene-1,4-dicarboxyl­ato)bis­(μ2-N,N-diethyl­formamide)digadolinium(III)] monohydrate]

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A gadolinium-based metal–organic framework, poly[[tris(μ₄-benzene-1,4-dicarboxylato)bis(μ₂-N,N-diethylformamide)digadolinium(III)] monohydrate]