Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.02
From the CIF: _diffrn_reflns_theta_full 25.02
From the CIF: _reflns_number_total 3675
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 4606
Completeness (_total/calc) 79.79%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.80
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.80
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.40 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.40 Ratio
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Br1 -- Mn1 .. 27.67 su
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 21
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
unknown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.104
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.298
PLAT084_ALERT_2_C High R2 Value .................................. 0.30
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn1
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C29 - C30 ... 1.42 Ang.
PLAT361_ALERT_2_C Long C(sp3)-C(sp3) Bond C26 - C28 ... 1.66 Ang.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
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 Mn1 -- C11 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C26 -- C28 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C29 -- C31 .. 0.17 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C25 H36 Br Fe Mn O3 P2
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.18
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 156
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
3 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 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
