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Acta Cryst. (2003). E59, m162-m164 [ doi:10.1107/S1600536803004884 ]
Online 14 March 2003
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(C-C) = 0.011 ÅNo syntax errors found ADDSYM reports no extra symmetryAlert Level B:
THETM_01 Alert B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5700
| Author response: Larger sample to detector required for resolution of reflection |
PLAT_731 Alert B Bond Calc 0.90(9), Rep 0.90(2) .... 4.50 su-Ratio
O1 -HW1 1.555 1.555
Alert Level C:
CRYSC_01 Alert C The word below has not been recognised as a standard
identifier.
Cognac
REFLT_03
From the CIF: _diffrn_reflns_theta_max 23.90
From the CIF: _reflns_number_total 2368
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 2548
Completeness (_total/calc) 92.94%
Alert C: < 95% complete
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 183
CL4 -MO3 -CL1 -MO1 -38.50 0.50 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 190
CL4 -MO3 -CL1 -MO2 33.60 0.50 1.555 1.555 1.555 2.655
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 196
CL3 -MO1 -CL1 -MO3 35.00 0.50 2.655 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 203
CL3 -MO1 -CL1 -MO2 -37.10 0.50 2.655 1.555 1.555 2.655
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 212
CL4 -MO3 -CL2 -MO1 43.10 0.50 2.655 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 219
CL4 -MO3 -CL2 -MO2 -29.00 0.50 2.655 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 226
CL3 -MO1 -CL2 -MO3 -36.50 0.40 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 233
CL3 -MO1 -CL2 -MO2 35.80 0.40 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 240
CL1 -MO2 -CL2 -MO3 35.60 0.50 2.655 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 247
CL1 -MO2 -CL2 -MO1 -36.40 0.50 2.655 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 254
CL2 -MO1 -CL3 -MO1 -35.70 0.40 1.555 1.555 1.555 2.655
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 261
CL2 -MO1 -CL3 -MO2 36.40 0.40 1.555 1.555 1.555 2.655
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 266
CL3 -MO2 -CL4 -MO3 -31.80 0.40 2.655 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 273
CL3 -MO2 -CL4 -MO3 40.70 0.40 2.655 1.555 1.555 2.655
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 281
CL1 -MO3 -CL4 -MO2 38.50 0.50 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 288
CL1 -MO3 -CL4 -MO3 -33.40 0.50 1.555 1.555 1.555 2.655
PLAT_732 Alert C Angle Calc 60.14(5), Rep 60.14(2) .... 2.63 su-Ratio
MO3 -MO1 -MO2 1.555 1.555 1.555
PLAT_732 Alert C Angle Calc 60.10(5), Rep 60.10(2) .... 2.63 su-Ratio
MO1 -MO3 -MO2 1.555 1.555 1.555
PLAT_732 Alert C Angle Calc 107(12), Rep 107(3) .... 4.00 su-Ratio
HW1 -O1 -HW2 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 178.76(7), Rep 178.76(3) .... 2.33 su-Ratio
MO3 -MO1 -MO2 -CL3 1.555 1.555 1.555 2.655
PLAT_733 Alert C Torsion Calc -177.26(7), Rep -177.26(3) .... 2.33 su-Ratio
CL3 -MO1 -MO2 -CL4 2.655 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 0.18(5), Rep 0.18(1) .... 3.33 su-Ratio
MO2 -MO1 -MO2 -MO3 2.655 1.555 1.555 2.655
PLAT_733 Alert C Torsion Calc -178.76(7), Rep -178.76(3) .... 2.33 su-Ratio
CL3 -MO1 -MO2 -MO3 2.655 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc -1.54(6), Rep -1.54(2) .... 3.00 su-Ratio
CL1 -MO1 -MO2 -MO3 1.555 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 0.12(5), Rep 0.11(2) .... 2.50 su-Ratio
MO1 -MO1 -MO3 -MO3 2.655 1.555 1.555 2.655
PLAT_733 Alert C Torsion Calc 1.54(6), Rep 1.55(2) .... 3.00 su-Ratio
MO1 -MO2 -MO3 -CL1 1.555 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 177.25(7), Rep 177.25(3) .... 2.33 su-Ratio
CL3 -MO2 -MO3 -CL4 2.655 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 0.18(5), Rep 0.18(1) .... 3.33 su-Ratio
MO1 -MO2 -MO3 -MO2 2.655 1.555 1.555 2.655
PLAT_733 Alert C Torsion Calc -1.57(6), Rep -1.57(2) .... 3.00 su-Ratio
MO2 -MO3 -CL1 -MO1 1.555 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 1.57(6), Rep 1.57(2) .... 3.00 su-Ratio
MO2 -MO1 -CL1 -MO3 1.555 1.555 1.555 1.555
PLAT_745 Alert C D-H Calc 0.90(9), Rep 0.90000 .... Missing su
O1 -HW1 1.555 1.555
PLAT_745 Alert C D-H Calc 0.90(8), Rep 0.90000 .... Missing su
O1 -HW2 1.555 1.555
PLAT_746 Alert C H...A Calc 2.56(9), Rep 2.56000 .... Missing su
HW1 -CL6 1.555 6.565
PLAT_746 Alert C H...A Calc 2.32(10), Rep 2.32000 .... Missing su
HW2 -CL7 1.555 6.555
General Notes
ABSTM_02 The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
Tmin and Tmax reported: 0.463 0.634
Tmin and Tmax expected: 0.454 0.713
RR = 1.146
Please check that your absorption correction is appropriate.
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
36 Alert Level C = Please check
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