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Acta Cryst. (2004). E60, m1303-m1305 [ doi:10.1107/S160053680401935X ]
Bis(2-ammonio-5-chloropyridine) tetradecachlorohexamolybdate
Online 21 August 2004
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.008 Å
- R factor = 0.024
- wR factor = 0.087
- Data-to-parameter ratio = 17.8
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.94
| Author Response: Due to the measurement of low intensity reflections some strong
reflections are excluded by the dataprocessing package
|
Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X HC2 .. H2 .. 2.09 Ang.
PLAT733_ALERT_1_B Torsion Calc -54.64(8), Rep -54.64(2) ...... 4.44 su-Rat
MO3 -MO2 -MO3 -MO1 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_B Torsion Calc 54.64(8), Rep 54.64(2) ...... 4.44 su-Rat
MO1 -MO2 -MO3 -MO2 3.556 1.555 1.555 3.556
Alert level C
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 26.02
From the CIF: _diffrn_reflns_theta_full 0.00
From the CIF: _reflns_number_total 2926
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3117
Completeness (_total/calc) 93.87%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 - Cl3 .. 5.25 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 - Cl7 .. 8.86 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo2 - Cl4 .. 5.27 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo3 - Cl2 .. 5.34 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo3 - Cl1_a .. 5.97 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo3 - Cl3_a .. 5.01 su
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl6 .. N2 .. 3.19 Ang.
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl6 .. N2 .. 3.29 Ang.
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl7 .. Cl8 .. 3.37 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 183
CL3 -MO2 -CL1 -MO3 29.30 0.60 3.556 1.555 1.555 3.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 190
CL3 -MO2 -CL1 -MO1 -42.40 0.60 3.556 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 198
CL2 -MO1 -CL1 -MO2 39.50 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 205
CL2 -MO1 -CL1 -MO3 -32.90 0.50 1.555 1.555 1.555 3.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 212
CL3 -MO3 -CL2 -MO2 -35.20 0.50 3.556 1.555 1.555 3.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 219
CL3 -MO3 -CL2 -MO1 37.20 0.50 3.556 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 226
CL1 -MO1 -CL2 -MO2 32.80 0.50 1.555 1.555 1.555 3.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 233
CL1 -MO1 -CL2 -MO3 -39.50 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 238
CL4 -MO1 -CL3 -MO2 -29.80 0.60 1.555 1.555 1.555 3.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 245
CL4 -MO1 -CL3 -MO3 42.60 0.60 1.555 1.555 1.555 3.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 253
CL1 -MO3 -CL4 -MO2 39.50 0.60 3.556 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 260
CL1 -MO3 -CL4 -MO1 -32.60 0.60 3.556 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 266
CL2 -MO2 -CL4 -MO3 -32.40 0.50 3.556 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 273
CL2 -MO2 -CL4 -MO1 39.40 0.50 3.556 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 280
CL3 -MO1 -CL4 -MO3 29.90 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 287
CL3 -MO1 -CL4 -MO2 -42.70 0.60 1.555 1.555 1.555 1.555
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3
PLAT732_ALERT_1_C Angle Calc 175.52(9), Rep 175.52(4) ...... 2.25 su-Rat
CL4 -MO1 -CL3 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 175.21(9), Rep 175.21(4) ...... 2.25 su-Rat
CL2 -MO1 -CL1 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 133.72(9), Rep 133.72(4) ...... 2.25 su-Rat
CL7 -MO1 -MO2 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 134.29(9), Rep 134.29(4) ...... 2.25 su-Rat
CL5 -MO2 -MO1 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 58.03(9), Rep 58.03(4) ...... 2.25 su-Rat
CL4 -MO3 -MO2 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 1.51(9), Rep 1.51(3) ...... 3.00 su-Rat
MO3 -MO1 -MO2 -CL2 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 176.75(9), Rep 176.75(4) ...... 2.25 su-Rat
CL1 -MO1 -MO2 -CL3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -1.52(9), Rep -1.52(3) ...... 3.00 su-Rat
MO3 -MO1 -MO2 -CL3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 53.02(9), Rep 53.01(4) ...... 2.25 su-Rat
MO2 -MO1 -MO2 -CL3 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -176.53(9), Rep -176.54(4) ...... 2.25 su-Rat
CL2 -MO1 -MO2 -CL1 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -178.27(9), Rep -178.27(3) ...... 3.00 su-Rat
MO3 -MO1 -MO2 -CL1 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -123.73(9), Rep -123.73(4) ...... 2.25 su-Rat
MO2 -MO1 -MO2 -CL1 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 178.16(9), Rep 178.15(4) ...... 2.25 su-Rat
MO3 -MO1 -MO2 -CL4 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -178.16(9), Rep -178.15(4) ...... 2.25 su-Rat
CL4 -MO1 -MO2 -MO3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -1.61(9), Rep -1.61(3) ...... 3.00 su-Rat
CL3 -MO1 -MO2 -MO3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -52.80(9), Rep -52.80(4) ...... 2.25 su-Rat
CL2 -MO1 -MO2 -MO1 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 123.73(9), Rep 123.73(4) ...... 2.25 su-Rat
CL1 -MO1 -MO2 -MO1 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -54.54(8), Rep -54.54(3) ...... 2.67 su-Rat
MO3 -MO1 -MO2 -MO1 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.74(9), Rep 1.74(3) ...... 3.00 su-Rat
CL2 -MO1 -MO2 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 178.27(9), Rep 178.27(3) ...... 3.00 su-Rat
CL1 -MO1 -MO2 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 54.54(8), Rep 54.54(3) ...... 2.67 su-Rat
MO2 -MO1 -MO2 -MO3 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -178.65(9), Rep -178.65(4) ...... 2.25 su-Rat
MO2 -MO1 -MO3 -CL4 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 176.54(9), Rep 176.54(4) ...... 2.25 su-Rat
CL1 -MO1 -MO3 -CL2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 178.20(9), Rep 178.20(3) ...... 3.00 su-Rat
MO2 -MO1 -MO3 -CL2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.14(9), Rep -1.14(3) ...... 3.00 su-Rat
MO2 -MO1 -MO3 -CL1 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -176.70(9), Rep -176.69(4) ...... 2.25 su-Rat
CL2 -MO1 -MO3 -CL3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -0.16(9), Rep -0.15(4) ...... 2.25 su-Rat
CL1 -MO1 -MO3 -CL3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.51(9), Rep 1.51(3) ...... 3.00 su-Rat
MO2 -MO1 -MO3 -CL3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 178.65(9), Rep 178.65(4) ...... 2.25 su-Rat
CL4 -MO1 -MO3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.17(9), Rep 1.17(4) ...... 2.25 su-Rat
CL3 -MO1 -MO3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -178.20(9), Rep -178.20(3) ...... 3.00 su-Rat
CL2 -MO1 -MO3 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.66(9), Rep -1.66(3) ...... 3.00 su-Rat
CL1 -MO1 -MO3 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 123.93(9), Rep 123.93(4) ...... 2.25 su-Rat
MO3 -MO2 -MO3 -CL4 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 178.56(9), Rep 178.56(3) ...... 3.00 su-Rat
MO1 -MO2 -MO3 -CL4 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 176.69(9), Rep 176.68(4) ...... 2.25 su-Rat
CL3 -MO2 -MO3 -CL2 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 52.97(9), Rep 52.97(4) ...... 2.25 su-Rat
MO3 -MO2 -MO3 -CL2 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.74(9), Rep -1.74(3) ...... 3.00 su-Rat
MO1 -MO2 -MO3 -CL2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -53.11(9), Rep -53.11(3) ...... 3.00 su-Rat
MO3 -MO2 -MO3 -CL1 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.53(9), Rep 1.52(3) ...... 3.00 su-Rat
MO1 -MO2 -MO3 -CL1 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -123.72(9), Rep -123.72(4) ...... 2.25 su-Rat
MO3 -MO2 -MO3 -CL3 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -178.43(9), Rep -178.42(3) ...... 3.00 su-Rat
MO1 -MO2 -MO3 -CL3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -1.39(9), Rep -1.39(3) ...... 3.00 su-Rat
CL2 -MO2 -MO3 -MO1 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -178.56(9), Rep -178.56(3) ...... 3.00 su-Rat
CL4 -MO2 -MO3 -MO1 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 178.42(9), Rep 178.42(3) ...... 3.00 su-Rat
CL3 -MO2 -MO3 -MO1 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 1.68(9), Rep 1.68(3) ...... 3.00 su-Rat
CL1 -MO2 -MO3 -MO1 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 54.71(8), Rep 54.71(3) ...... 2.67 su-Rat
MO3 -MO2 -MO3 -MO1 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 53.25(9), Rep 53.25(3) ...... 3.00 su-Rat
CL2 -MO2 -MO3 -MO2 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 123.72(9), Rep 123.72(4) ...... 2.25 su-Rat
CL3 -MO2 -MO3 -MO2 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -53.02(9), Rep -53.02(4) ...... 2.25 su-Rat
CL1 -MO2 -MO3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -123.93(9), Rep -123.93(4) ...... 2.25 su-Rat
CL4 -MO2 -MO3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -54.71(8), Rep -54.71(3) ...... 2.67 su-Rat
MO1 -MO2 -MO3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.16(9), Rep 1.16(3) ...... 3.00 su-Rat
MO1 -MO2 -CL1 -MO3 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -1.70(9), Rep -1.70(3) ...... 3.00 su-Rat
MO3 -MO2 -CL1 -MO1 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -143.11(9), Rep -143.11(4) ...... 2.25 su-Rat
CL7 -MO1 -CL1 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -51.47(9), Rep -51.47(4) ...... 2.25 su-Rat
CL4 -MO1 -CL1 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 124.06(9), Rep 124.06(4) ...... 2.25 su-Rat
CL3 -MO1 -CL1 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 1.71(9), Rep 1.70(3) ...... 3.00 su-Rat
MO3 -MO1 -CL1 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -123.83(9), Rep -123.83(4) ...... 2.25 su-Rat
CL4 -MO1 -CL1 -MO3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 51.70(9), Rep 51.70(3) ...... 3.00 su-Rat
CL3 -MO1 -CL1 -MO3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -1.54(9), Rep -1.54(3) ...... 3.00 su-Rat
MO2 -MO1 -CL1 -MO3 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -1.54(9), Rep -1.53(3) ...... 3.00 su-Rat
MO1 -MO3 -CL2 -MO2 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -51.55(9), Rep -51.55(4) ...... 2.25 su-Rat
CL4 -MO3 -CL2 -MO1 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 124.39(9), Rep 124.39(4) ...... 2.25 su-Rat
CL1 -MO3 -CL2 -MO1 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 1.77(9), Rep 1.77(3) ...... 3.00 su-Rat
MO2 -MO3 -CL2 -MO1 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 123.77(9), Rep 123.77(4) ...... 2.25 su-Rat
CL4 -MO1 -CL2 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -51.80(9), Rep -51.80(3) ...... 3.00 su-Rat
CL3 -MO1 -CL2 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.41(9), Rep 1.42(3) ...... 3.00 su-Rat
MO3 -MO1 -CL2 -MO2 3.556 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 143.09(9), Rep 143.09(4) ...... 2.25 su-Rat
CL7 -MO1 -CL2 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 51.43(9), Rep 51.43(4) ...... 2.25 su-Rat
CL4 -MO1 -CL2 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -124.13(9), Rep -124.14(4) ...... 2.25 su-Rat
CL3 -MO1 -CL2 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.78(9), Rep -1.78(3) ...... 3.00 su-Rat
MO2 -MO1 -CL2 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 51.53(9), Rep 51.53(4) ...... 2.25 su-Rat
CL2 -MO1 -CL3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -123.70(9), Rep -123.70(4) ...... 2.25 su-Rat
CL1 -MO1 -CL3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -1.20(9), Rep -1.20(4) ...... 2.25 su-Rat
MO3 -MO1 -CL3 -MO2 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 123.91(9), Rep 123.90(4) ...... 2.25 su-Rat
CL2 -MO1 -CL3 -MO3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc -51.32(9), Rep -51.33(4) ...... 2.25 su-Rat
CL1 -MO1 -CL3 -MO3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.64(9), Rep 1.64(3) ...... 3.00 su-Rat
MO2 -MO1 -CL3 -MO3 1.555 1.555 1.555 3.556
PLAT733_ALERT_1_C Torsion Calc 1.41(9), Rep 1.41(3) ...... 3.00 su-Rat
MO1 -MO3 -CL4 -MO2 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.34(9), Rep -1.34(4) ...... 2.25 su-Rat
MO2 -MO3 -CL4 -MO1 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.40(9), Rep -1.40(3) ...... 3.00 su-Rat
MO1 -MO2 -CL4 -MO3 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 1.81(9), Rep 1.81(3) ...... 3.00 su-Rat
MO3 -MO2 -CL4 -MO1 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -51.43(9), Rep -51.43(4) ...... 2.25 su-Rat
CL2 -MO1 -CL4 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 123.78(9), Rep 123.78(4) ...... 2.25 su-Rat
CL1 -MO1 -CL4 -MO3 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 1.33(9), Rep 1.33(3) ...... 3.00 su-Rat
MO2 -MO1 -CL4 -MO3 3.556 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -123.97(9), Rep -123.97(4) ...... 2.25 su-Rat
CL2 -MO1 -CL4 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 51.24(9), Rep 51.24(4) ...... 2.25 su-Rat
CL1 -MO1 -CL4 -MO2 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -1.81(9), Rep -1.81(3) ...... 3.00 su-Rat
MO3 -MO1 -CL4 -MO2 3.556 1.555 1.555 1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.24 Ratio
1 ALERT level A = In general: serious problem
3 ALERT level B = Potentially serious problem
117 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
90 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
10 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
18 ALERT type 4 Improvement, methodology, query or suggestion
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