Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86
Alert level B
REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.09
From the CIF: _diffrn_reflns_theta_full 25.09
From the CIF: _reflns_number_total 4580
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 5351
Completeness (_total/calc) 85.59%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86
PLAT230_ALERT_2_B Hirshfeld Test Diff for C2 -- C3 .. 7.24 su
Alert level C
ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies
outside the range 0.99 <> 1.01
Calculated value of mu = 1.004
Value of mu given = 1.040
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.694
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.49
PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 -- C17 .. 5.63 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C33 -- C34 .. 5.48 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe2
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8
PLAT051_ALERT_1_C Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 3.47 Perc.
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C9 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C16 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C19 .. 0.16 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
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
