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Acta Cryst. (2013). E69, m374-m375  [ doi:10.1107/S160053681301516X ]

cis-Bromido(methylamine)bis(propane-1,3-diamine)cobalt(III) dibromide

P. S. Kannan, A. S. Ganeshraja, K. Anbalagan, E. Govindan and A. SubbiahPandi


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checkCIF/PLATON results

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Alert level A DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity.
Alert level B PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0225 Ang
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -2.693 Test value = -2.625 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -2.69 eA-3 PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit P 2ybc PLAT213_ALERT_2_C Atom C7 has ADP max/min Ratio ..... 3.9 prola PLAT230_ALERT_2_C Hirshfeld Test Diff for N5 -- C7 .. 5.3 su PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C5 -- C6 .. 0.20 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co1 PLAT411_ALERT_2_C Short Inter H...H Contact H2A .. H6B .. 2.08 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.308 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -2.48 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -2.20 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -2.20 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -2.09 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -2.01 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.57A from N3 . 0.61 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.59A from N5 . -0.52 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 10 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.14 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 16 Units PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Br1 -- Co1 .. 23.1 su PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 C6 -N4 -CO1 -N1 -119.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 16 C7 -N5 -CO1 -N3 175.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19 C3 -N1 -CO1 -N4 -104.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 25 C4 -N3 -CO1 -N5 76.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 C1 -N2 -CO1 -BR1 -142.00 5.00 1.555 1.555 1.555 1.555 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 32 %
3 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 21 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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