Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801014660/ob6064sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801014660/ob6064Isup2.hkl |
CCDC reference: 175346
Key indicators
- Single-crystal X-ray study
- T = 143 K
- Mean (C-C) = 0.004 Å
- R factor = 0.045
- wR factor = 0.049
- Data-to-parameter ratio = 16.5
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.755 0.992 Tmin' and Tmax expected: 0.872 0.992 RR' = 0.866 Please check that your absorption correction is appropriate.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
An aqueous solution of benzoic acid (0.74 g, 6.1 mmol) was adjusted to ca pH 7.0 with a 0.5 M KOH solution. Then CaCl2·2H2O (0.38 g, 2.6 mmol) was added to the benzoic acid solution with stirring. A 10 ml portion of dimethylformamide was added to the reaction solution. The solution was concentrated until it became half volume and stand at room temperature for 24 h. Colorless crystals of (I) were obtained. Yield: 0.32 g (32.9%). Analysis found: C 54.55, H 5.14, N 3.72%; calcd for C17H19CaNO6: C 54.68, H 5.13, N 3.75%.
The H atoms, excluding those of water, were placed in idealized positions and refined as riding atoms with relative isotropic displacement parameters. Those of water were located from difference Fourier maps and refined for their positional parameters using the reflections in the range of sinθ/λ < 0.4, which were fixed at the last stage of the refinement.
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2000); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: TEXSAN; molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.
[Ca(C7H5O2)2(C3H7NO)(H2O)] | F(000) = 784.00 |
Mr = 373.42 | Dx = 1.422 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.7107 Å |
a = 10.8346 (6) Å | Cell parameters from 9115 reflections |
b = 6.7519 (3) Å | θ = 2.8–27.4° |
c = 24.363 (1) Å | µ = 0.39 mm−1 |
β = 101.781 (2)° | T = 143 K |
V = 1744.7 (2) Å3 | Prism, colorless |
Z = 4 | 0.35 × 0.05 × 0.02 mm |
Rigaku R-AXIS RAPID Imaging Plate diffractometer | 1789 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.048 |
ω scans | θmax = 27.5° |
Absorption correction: multi-scan (Higashi, 1995) | h = −13→14 |
Tmin = 0.755, Tmax = 0.992 | k = −8→8 |
8718 measured reflections | l = −31→31 |
3967 independent reflections |
Refinement on F2 | H-atom parameters not refined |
R[F2 > 2σ(F2)] = 0.045 | w = 1/[σ2(Fo2) + {0.002[Max(Fo2,0) + 2Fc2]/3}2] |
wR(F2) = 0.049 | (Δ/σ)max = 0.0002 |
S = 0.94 | Δρmax = 0.82 e Å−3 |
3739 reflections | Δρmin = −0.80 e Å−3 |
226 parameters |
[Ca(C7H5O2)2(C3H7NO)(H2O)] | V = 1744.7 (2) Å3 |
Mr = 373.42 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 10.8346 (6) Å | µ = 0.39 mm−1 |
b = 6.7519 (3) Å | T = 143 K |
c = 24.363 (1) Å | 0.35 × 0.05 × 0.02 mm |
β = 101.781 (2)° |
Rigaku R-AXIS RAPID Imaging Plate diffractometer | 3967 independent reflections |
Absorption correction: multi-scan (Higashi, 1995) | 1789 reflections with F2 > 2σ(F2) |
Tmin = 0.755, Tmax = 0.992 | Rint = 0.048 |
8718 measured reflections |
R[F2 > 2σ(F2)] = 0.045 | 226 parameters |
wR(F2) = 0.049 | H-atom parameters not refined |
S = 0.94 | Δρmax = 0.82 e Å−3 |
3739 reflections | Δρmin = −0.80 e Å−3 |
Refinement. Refinement using reflections with F2 > 0.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | ||
Ca1 | 0.83850 (7) | 0.1464 (1) | 0.24049 (2) | 0.0108 (2) | |
O1 | 0.9765 (2) | 0.3160 (3) | 0.32587 (7) | 0.0195 (7) | |
O2 | 0.9639 (2) | −0.0103 (3) | 0.32757 (8) | 0.0220 (8) | |
O3 | 0.6704 (2) | −0.0174 (3) | 0.29188 (8) | 0.0178 (7) | |
O4 | 0.6888 (2) | 0.3081 (3) | 0.28969 (7) | 0.0172 (7) | |
O5 | 1.0314 (2) | 0.1238 (3) | 0.20991 (7) | 0.0203 (7) | |
O6 | 0.6676 (2) | 0.1483 (3) | 0.16009 (6) | 0.0191 (6) | |
N1 | 1.2400 (3) | 0.1273 (4) | 0.20691 (9) | 0.0234 (8) | |
C1 | 1.0629 (3) | 0.1560 (5) | 0.41211 (10) | 0.0150 (8) | |
C2 | 1.1061 (4) | −0.0208 (5) | 0.4391 (1) | 0.027 (1) | |
C3 | 1.1687 (4) | −0.0177 (5) | 0.4956 (1) | 0.031 (1) | |
C4 | 1.1832 (3) | 0.1594 (6) | 0.5247 (1) | 0.032 (1) | |
C5 | 1.1396 (4) | 0.3348 (6) | 0.4979 (1) | 0.028 (1) | |
C6 | 1.0793 (3) | 0.3314 (5) | 0.4422 (1) | 0.022 (1) | |
C7 | 0.9961 (3) | 0.1491 (6) | 0.3517 (1) | 0.0186 (9) | |
C8 | 0.5945 (3) | 0.1718 (5) | 0.3618 (1) | 0.0184 (10) | |
C9 | 0.5202 (4) | 0.0213 (5) | 0.3759 (1) | 0.025 (1) | |
C10 | 0.4601 (4) | 0.0447 (5) | 0.4203 (1) | 0.031 (1) | |
C11 | 0.4787 (4) | 0.2190 (5) | 0.4523 (1) | 0.033 (1) | |
C12 | 0.5566 (4) | 0.3654 (6) | 0.4402 (1) | 0.033 (1) | |
C13 | 0.6162 (3) | 0.3430 (5) | 0.3943 (1) | 0.0200 (9) | |
C14 | 0.6551 (3) | 0.1522 (5) | 0.31112 (10) | 0.0149 (9) | |
C15 | 1.1439 (3) | 0.1456 (5) | 0.2322 (1) | 0.0197 (10) | |
C16 | 1.3699 (3) | 0.1573 (6) | 0.2354 (1) | 0.032 (1) | |
C17 | 1.2185 (4) | 0.0760 (5) | 0.1473 (1) | 0.043 (1) | |
H2 | 1.0941 | −0.1426 | 0.4192 | 0.0291* | |
H3 | 1.1994 | −0.1391 | 0.5135 | 0.0392* | |
H4 | 1.2238 | 0.1572 | 0.5629 | 0.0403* | |
H5 | 1.1514 | 0.4542 | 0.5185 | 0.0356* | |
H6 | 1.0494 | 0.4526 | 0.4243 | 0.0279* | |
H6O | 0.6112 | 0.2391 | 0.1615 | 0.0241* | |
H6O' | 0.6224 | 0.0568 | 0.1611 | 0.0241* | |
H9 | 0.5102 | −0.0987 | 0.3549 | 0.0286* | |
H10 | 0.4057 | −0.0564 | 0.4291 | 0.0384* | |
H11 | 0.4363 | 0.2347 | 0.4825 | 0.0396* | |
H12 | 0.5728 | 0.4792 | 0.4632 | 0.0342* | |
H13 | 0.6689 | 0.4436 | 0.3854 | 0.0237* | |
H15 | 1.1623 | 0.1782 | 0.2711 | 0.0245* | |
H16A | 1.4194 | 0.0464 | 0.2327 | 0.0379* | |
H16B | 1.4027 | 0.2707 | 0.2196 | 0.0379* | |
H16C | 1.3722 | 0.1866 | 0.2745 | 0.0379* | |
H17A | 1.2443 | 0.1803 | 0.1279 | 0.0483* | |
H17B | 1.1331 | 0.0442 | 0.1349 | 0.0483* | |
H17C | 1.2689 | −0.0406 | 0.1441 | 0.0483* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0109 (4) | 0.0077 (3) | 0.0146 (3) | 0.0006 (5) | 0.0044 (3) | −0.0003 (4) |
O1 | 0.026 (2) | 0.012 (2) | 0.019 (1) | 0.001 (1) | 0.001 (1) | −0.001 (1) |
O2 | 0.029 (2) | 0.016 (1) | 0.020 (1) | −0.005 (1) | 0.002 (1) | −0.0023 (10) |
O3 | 0.022 (2) | 0.011 (1) | 0.024 (1) | 0.001 (1) | 0.013 (1) | −0.0060 (10) |
O4 | 0.020 (2) | 0.019 (2) | 0.016 (1) | 0.000 (1) | 0.010 (1) | −0.0002 (9) |
O5 | 0.017 (1) | 0.015 (1) | 0.029 (1) | 0.005 (1) | 0.006 (1) | 0.006 (1) |
O6 | 0.019 (1) | 0.010 (1) | 0.0274 (10) | −0.001 (1) | 0.0018 (10) | −0.003 (1) |
N1 | 0.016 (2) | 0.023 (2) | 0.032 (1) | −0.005 (2) | 0.008 (1) | −0.010 (1) |
C1 | 0.017 (2) | 0.013 (2) | 0.014 (1) | 0.002 (2) | 0.000 (1) | 0.003 (2) |
C2 | 0.026 (3) | 0.035 (3) | 0.023 (2) | 0.010 (2) | 0.009 (2) | 0.004 (2) |
C3 | 0.032 (3) | 0.034 (3) | 0.027 (2) | 0.011 (2) | 0.006 (2) | 0.018 (2) |
C4 | 0.022 (2) | 0.054 (3) | 0.019 (2) | −0.006 (3) | 0.001 (2) | −0.006 (2) |
C5 | 0.025 (2) | 0.034 (2) | 0.024 (2) | −0.004 (3) | 0.001 (2) | −0.005 (2) |
C6 | 0.022 (2) | 0.023 (2) | 0.022 (2) | −0.003 (2) | 0.005 (2) | 0.003 (2) |
C7 | 0.010 (2) | 0.028 (2) | 0.020 (1) | 0.003 (2) | 0.009 (1) | 0.003 (2) |
C8 | 0.018 (2) | 0.024 (2) | 0.013 (1) | 0.000 (2) | 0.002 (1) | 0.004 (2) |
C9 | 0.036 (3) | 0.026 (2) | 0.015 (2) | −0.007 (2) | 0.010 (2) | −0.003 (1) |
C10 | 0.035 (3) | 0.031 (2) | 0.033 (2) | −0.008 (2) | 0.019 (2) | 0.003 (2) |
C11 | 0.040 (3) | 0.045 (3) | 0.020 (2) | −0.003 (2) | 0.020 (2) | 0.002 (2) |
C12 | 0.046 (3) | 0.038 (2) | 0.020 (2) | 0.004 (3) | 0.018 (2) | −0.003 (2) |
C13 | 0.028 (2) | 0.014 (2) | 0.018 (1) | −0.005 (2) | 0.004 (1) | 0.003 (2) |
C14 | 0.012 (2) | 0.014 (2) | 0.019 (1) | 0.004 (2) | 0.003 (1) | 0.003 (2) |
C15 | 0.025 (2) | 0.009 (2) | 0.027 (2) | 0.006 (2) | 0.010 (2) | 0.001 (2) |
C16 | 0.015 (2) | 0.027 (2) | 0.054 (2) | −0.007 (2) | 0.005 (2) | −0.007 (2) |
C17 | 0.039 (3) | 0.066 (3) | 0.027 (2) | 0.010 (3) | 0.016 (2) | −0.002 (2) |
Ca1—O1 | 2.570 (2) | C4—C5 | 1.388 (5) |
Ca1—O2 | 2.508 (2) | C4—H4 | 0.944 |
Ca1—O3 | 2.654 (3) | C5—C6 | 1.381 (4) |
Ca1—O3i | 2.398 (2) | C5—H5 | 0.945 |
Ca1—O4 | 2.460 (2) | C6—H6 | 0.952 |
Ca1—O4ii | 2.400 (2) | C8—C9 | 1.382 (5) |
Ca1—O5 | 2.363 (3) | C8—C13 | 1.393 (4) |
Ca1—O6 | 2.405 (2) | C8—C14 | 1.518 (4) |
O1—C7 | 1.287 (4) | C9—C10 | 1.381 (5) |
O2—C7 | 1.241 (4) | C9—H9 | 0.952 |
O3—C14 | 1.261 (4) | C10—C11 | 1.404 (4) |
O4—C14 | 1.262 (4) | C10—H10 | 0.955 |
O5—C15 | 1.237 (4) | C11—C12 | 1.371 (5) |
O6—H6O | 0.871 | C11—H11 | 0.950 |
O6—H6O' | 0.791 | C12—C13 | 1.409 (4) |
N1—C15 | 1.319 (5) | C12—H12 | 0.946 |
N1—C16 | 1.451 (4) | C13—H13 | 0.941 |
N1—C17 | 1.466 (4) | C15—H15 | 0.955 |
C1—C2 | 1.397 (4) | C16—H16A | 0.931 |
C1—C6 | 1.385 (4) | C16—H16B | 0.959 |
C1—C7 | 1.503 (3) | C16—H16C | 0.968 |
C2—C3 | 1.404 (4) | C17—H17A | 0.921 |
C2—H2 | 0.950 | C17—H17B | 0.938 |
C3—C4 | 1.384 (5) | C17—H17C | 0.970 |
C3—H3 | 0.956 | ||
CA1···O1 | 2.570 (2) | O6···C4vi | 3.580 (3) |
CA1···O2 | 2.508 (2) | C2···C4vii | 3.551 (6) |
CA1···O3 | 2.654 (3) | C8···C16v | 3.515 (4) |
O1···C16iii | 3.365 (4) | C9···C16v | 3.595 (4) |
O2···C16iv | 3.430 (4) | C10···C11viii | 3.523 (4) |
O3···C16v | 3.471 (4) | C14···C16v | 3.259 (4) |
O4···C16v | 3.586 (4) | C15···C16iv | 3.401 (5) |
O5···C16iv | 3.501 (4) | C15···C16iii | 3.554 (5) |
O1—Ca1—O2 | 51.54 (7) | C2—C3—H3 | 119.2 |
O1—Ca1—O3 | 98.39 (7) | C4—C3—H3 | 120.9 |
O1—Ca1—O3i | 79.76 (7) | C3—C4—C5 | 120.2 (3) |
O1—Ca1—O4 | 74.96 (7) | C3—C4—H4 | 118.3 |
O1—Ca1—O4ii | 133.40 (7) | C5—C4—H4 | 121.5 |
O1—Ca1—O5 | 82.99 (7) | C4—C5—C6 | 119.7 (3) |
O1—Ca1—O6 | 151.76 (8) | C4—C5—H5 | 118.7 |
O2—Ca1—O3 | 74.37 (8) | C6—C5—H5 | 121.5 |
O2—Ca1—O3i | 130.99 (7) | C1—C6—C5 | 121.2 (3) |
O2—Ca1—O4 | 94.14 (7) | C1—C6—H6 | 119.9 |
O2—Ca1—O4ii | 82.48 (7) | C5—C6—H6 | 118.9 |
O2—Ca1—O5 | 82.99 (8) | O1—C7—O2 | 121.7 (2) |
O2—Ca1—O6 | 152.28 (8) | O1—C7—C1 | 116.7 (3) |
O3—Ca1—O3i | 124.37 (6) | O2—C7—C1 | 121.5 (3) |
O3—Ca1—O4 | 51.00 (7) | C9—C8—C13 | 120.6 (3) |
O3—Ca1—O4ii | 72.18 (7) | C9—C8—C14 | 120.5 (3) |
O3—Ca1—O5 | 149.15 (8) | C13—C8—C14 | 118.9 (3) |
O3—Ca1—O6 | 84.14 (7) | C8—C9—C10 | 120.1 (3) |
O3i—Ca1—O4 | 75.78 (8) | C8—C9—H9 | 120.1 |
O3i—Ca1—O4ii | 143.71 (6) | C10—C9—H9 | 119.8 |
O3i—Ca1—O5 | 86.33 (8) | C9—C10—C11 | 119.6 (3) |
O3i—Ca1—O6 | 75.81 (7) | C9—C10—H10 | 120.5 |
O4—Ca1—O4ii | 121.28 (6) | C11—C10—H10 | 119.9 |
O4—Ca1—O5 | 153.62 (8) | C10—C11—C12 | 120.6 (3) |
O4—Ca1—O6 | 85.42 (7) | C10—C11—H11 | 119.2 |
O4ii—Ca1—O5 | 84.48 (8) | C12—C11—H11 | 120.2 |
O4ii—Ca1—O6 | 74.28 (7) | C11—C12—C13 | 119.8 (3) |
O5—Ca1—O6 | 109.09 (7) | C11—C12—H12 | 120.4 |
CA1—O1—C7 | 90.9 (2) | C13—C12—H12 | 119.8 |
CA1—O2—C7 | 94.9 (2) | C8—C13—C12 | 119.2 (3) |
CA1—O3—CA1ii | 102.98 (8) | C8—C13—H13 | 120.6 |
CA1—O3—C14 | 87.2 (2) | C12—C13—H13 | 120.2 |
CA1ii—O3—C14 | 169.2 (2) | O3—C14—O4 | 122.2 (3) |
CA1—O4—CA1i | 108.99 (9) | O3—C14—C8 | 119.5 (3) |
CA1—O4—C14 | 96.2 (2) | O4—C14—C8 | 118.3 (3) |
CA1i—O4—C14 | 153.2 (2) | O5—C15—N1 | 125.9 (3) |
CA1—O5—C15 | 135.2 (2) | O5—C15—H15 | 116.8 |
CA1—O6—H6O | 113.7 | N1—C15—H15 | 117.4 |
CA1—O6—H6O' | 110.4 | N1—C16—H16A | 111.7 |
H6O—O6—H6O' | 96.0 | N1—C16—H16B | 108.7 |
C15—N1—C16 | 123.0 (2) | N1—C16—H16C | 109.1 |
C15—N1—C17 | 120.2 (3) | H16A—C16—H16B | 110.4 |
C16—N1—C17 | 116.8 (3) | H16A—C16—H16C | 109.5 |
C2—C1—C6 | 119.2 (2) | H16B—C16—H16C | 107.2 |
C2—C1—C7 | 118.9 (3) | N1—C17—H17A | 108.8 |
C6—C1—C7 | 121.9 (3) | N1—C17—H17B | 108.6 |
C1—C2—C3 | 119.8 (3) | N1—C17—H17C | 107.0 |
C1—C2—H2 | 120.1 | H17A—C17—H17B | 113.2 |
C3—C2—H2 | 120.1 | H17A—C17—H17C | 110.2 |
C2—C3—C4 | 119.8 (3) | H17B—C17—H17C | 108.8 |
Symmetry codes: (i) −x+3/2, y+1/2, −z+1/2; (ii) −x+3/2, y−1/2, −z+1/2; (iii) −x+5/2, y+1/2, −z+1/2; (iv) −x+5/2, y−1/2, −z+1/2; (v) x−1, y, z; (vi) x−1/2, −y+1/2, z−1/2; (vii) −x+2, −y, −z+1; (viii) −x+1, −y, −z+1. |
Experimental details
Crystal data | |
Chemical formula | [Ca(C7H5O2)2(C3H7NO)(H2O)] |
Mr | 373.42 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 143 |
a, b, c (Å) | 10.8346 (6), 6.7519 (3), 24.363 (1) |
β (°) | 101.781 (2) |
V (Å3) | 1744.7 (2) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.39 |
Crystal size (mm) | 0.35 × 0.05 × 0.02 |
Data collection | |
Diffractometer | Rigaku R-AXIS RAPID Imaging Plate diffractometer |
Absorption correction | Multi-scan (Higashi, 1995) |
Tmin, Tmax | 0.755, 0.992 |
No. of measured, independent and observed [F2 > 2σ(F2)] reflections | 8718, 3967, 1789 |
Rint | 0.048 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.045, 0.049, 0.94 |
No. of reflections | 3739 |
No. of parameters | 226 |
No. of restraints | ? |
H-atom treatment | H-atom parameters not refined |
Δρmax, Δρmin (e Å−3) | 0.82, −0.80 |
Computer programs: PROCESS-AUTO (Rigaku, 1998), PROCESS-AUTO, TEXSAN (Molecular Structure Corporation, 2000), SHELXS86 (Sheldrick, 1985), TEXSAN, ORTEPII (Johnson, 1976).
Ca1—O1 | 2.570 (2) | Ca1—O4 | 2.460 (2) |
Ca1—O2 | 2.508 (2) | Ca1—O4ii | 2.400 (2) |
Ca1—O3 | 2.654 (3) | Ca1—O5 | 2.363 (3) |
Ca1—O3i | 2.398 (2) | Ca1—O6 | 2.405 (2) |
O1—Ca1—O2 | 51.54 (7) | O3—Ca1—O4 | 51.00 (7) |
O1—Ca1—O3 | 98.39 (7) | O3—Ca1—O4ii | 72.18 (7) |
O1—Ca1—O3i | 79.76 (7) | O3—Ca1—O5 | 149.15 (8) |
O1—Ca1—O4 | 74.96 (7) | O3—Ca1—O6 | 84.14 (7) |
O1—Ca1—O4ii | 133.40 (7) | O3i—Ca1—O4 | 75.78 (8) |
O1—Ca1—O5 | 82.99 (7) | O3i—Ca1—O4ii | 143.71 (6) |
O1—Ca1—O6 | 151.76 (8) | O3i—Ca1—O5 | 86.33 (8) |
O2—Ca1—O3 | 74.37 (8) | O3i—Ca1—O6 | 75.81 (7) |
O2—Ca1—O3i | 130.99 (7) | O4—Ca1—O4ii | 121.28 (6) |
O2—Ca1—O4 | 94.14 (7) | O4—Ca1—O5 | 153.62 (8) |
O2—Ca1—O4ii | 82.48 (7) | O4—Ca1—O6 | 85.42 (7) |
O2—Ca1—O5 | 82.99 (8) | O4ii—Ca1—O5 | 84.48 (8) |
O2—Ca1—O6 | 152.28 (8) | O4ii—Ca1—O6 | 74.28 (7) |
O3—Ca1—O3i | 124.37 (6) | O5—Ca1—O6 | 109.09 (7) |
Symmetry codes: (i) −x+3/2, y+1/2, −z+1/2; (ii) −x+3/2, y−1/2, −z+1/2. |
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The synthesis and structure determination of inorganic polymers is an interesting subject for basic inorganic chemistry and material science. In this paper, we report the successful isolation and X-ray crystal structure determination of a unique CaII polymeric compound, (I), bridged by a benzoate group.
As shown in Fig. 1, the calcium ion is surrounded by eight O atoms from two bidentate benzoates, an N,N'-dimethylformamide molecule, a water molecule and two carboxylate groups bridging adjacent Ca2+ ions. The octacoordinate CaO8 polyhedron is deviated extensively from idealized octacoordinated geometries. There are two coordinated benzoate groups forming planar four-membered chelate rings. In addition, the O3 and O4 atoms from one of the benzoates link different Ca2+ ions by monodentate bridging bonds forming buckled four-membered Ca—O—Ca—O rings which partly form the basis of the extended structure. The polymeric ribbon structure is formed along the 21 screw axis parallel to b. As is usual in polymeric calcium carboxylates, the Ca—O bridging bond lengths [2.398 (2) and 2.400 (2) Å] are considerably shorter than the Ca—O chelate distances of 2.654 (3) and 2.460 (2) Å. Fairly long Ca—O distances [2.570 (2) and 2.508 (2) Å] are observed in one of the benzoate groups, which has no interaction among the neighboring Ca2+ ions. These observations indicated the importance of the bridging interactions in the crystal structure of a polymeric network of calcium calboxylates (Karipides et al., 1988; Einspahr et al., 1981).