Acta Cryst. (2009). E65, o293 [ doi:10.1107/S1600536809000610 ]
Online 14 January 2009
No syntax errors found
Alert level C Value of measurement temperature given = 293.000 Value of melting point given = 0.000 CHEMW01_ALERT_1_C The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.99 <> 1.01 Calculated formula weight = 352.5114 Formula weight given = 342.5000 CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 342.50 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 20.00 240.22 H 1.01 20.00 20.16 N 14.01 2.00 28.01 S 32.07 2.00 64.13 Calculated formula weight 352.53 DENSD01_ALERT_1_C The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.99 <> 1.01 Crystal density given = 1.297 Calculated crystal density = 1.261 SHFSU01_ALERT_2_C Test not performed. _refine_ls_shift/su_max and _refine_ls_shift/esd_max not present. Absolute value of the parameter shift to su ratio given 0.001 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 342.50 PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent .... 1.26 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C9 .. 0.13 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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