| CCDC No. |
971219 |
971221 |
971218 |
971220 |
971222 |
| Crystal data |
| Chemical formula |
C21H18ClNO6 C6H6N2O |
C21H18ClNO6 C6H6N2O |
C21H18ClNO6 C6H11NO |
C21H18ClNO6 C7H7NO2
|
(C21H17ClNO6
)2 C4H12N2
2+
|
|
M
r
|
537.94 |
537.94 |
528.97 |
552.96 |
917.76 |
| Crystal system, space group |
Monoclinic, P21
|
Monoclinic, P21
|
Triclinic, 
|
Monoclinic, P21
|
Triclinic,
|
|
T (K) |
298(2) |
298(2) |
298(2) |
298(2) |
298(2) |
|
a () |
11.8900(8) |
21.7202(15) |
11.9406(16) |
16.959(6) |
7.3994(15) |
|
b () |
4.9621(3) |
5.0077(14) |
21.3081(19) |
4.7993(15) |
25.6703(19) |
|
c () |
21.4281(14) |
11.8457(17) |
5.1030(14) |
17.285(5) |
5.8254(17) |
| , , () |
90, 90.663(6), 90 |
90, 93.954(13), 90 |
92.373(15), 93.003(16), 85.308(17) |
90, 113.55(4), 90 |
90.162(17), 98.598(16), 98.315(19) |
|
V (3) |
1264.16(14) |
1285.4(4) |
1291.3(4) |
1289.7(7) |
1082.2(4) |
|
Z
|
2 |
2 |
2 |
2 |
1 |
|
calc (gcm3) |
1.413 |
1.390 |
1.360 |
1.424 |
1.408 |
| (mm1) |
0.204 |
1.763 |
1.728 |
0.204 |
1.939 |
| Radiation |
Mo K
|
Cu K
|
Cu K
|
Mo K
|
Cu K
|
| range () |
2.8526.37 |
1.5040.00 |
1.5040.00 |
2.6224.71 |
1.5040.00 |
| Specimen shape, size (mm) |
0.28 0.16 0.12 |
Flat sheet, 15 1 |
Flat sheet, 15 1 |
0.24 0.12 0.12 |
Flat sheet, 15 1 |
| |
|
|
|
|
|
| Data collection |
| No. of measured, independent and observed reflections |
5380, 4397, 2600 |
|
|
4680, 3522, 1521 |
|
|
R
int
|
0.027 |
|
|
0.064 |
|
| values () |
max = 26.4, min = 2.9 |
2min = 3.001, 2max = 80.011, 2step = 0.017 |
2min = 3.000, 2max = 80.000, 2step = 0.008 |
max = 24.7, min = 2.6 |
2min = 3.003, 2max = 75.015, 2step = 0.017 |
| Distance from source to specimen (mm) |
0.625 |
|
|
0.588 |
|
| |
|
|
|
|
|
| Refinement |
|
R factors, goodness of fit |
R[F
2 > 2(F
2)] = 0.068, wR(F
2) = 0.097, S = 1.04 |
R
p = 0.031, R
wp = 0.047, R
exp = 0.023, 2 = 4.005 |
R
p = 0.043, R
wp = 0.050, R
exp = 0.043, 2 = 1.381 |
R[F
2 > 2(F
2)] = 0.088, wR(F
2) = 0.144, S = 1.00 |
R
p = 0.029, R
wp = 0.038, R
exp = 0.023, 2 = 2.697 |
| No. of reflections/data points |
4397 |
4531 |
9626 |
3522 |
4237 |
| No. of parameters |
357 |
185 |
183 |
366 |
175 |
| No. of restraints |
3 |
125 |
123 |
4 |
107 |
|
max, min (e 3) |
0.19, 0.19 |
|
|
0.25, 0.26 |
|
| Flack parameter |
0.03(11) |
|
|
0.2(3) |
|
