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 6295
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 7422
Completeness (_total/calc) 84.82%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.85
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.85
Alert level B
GOODF01_ALERT_2_B The least squares goodness of fit parameter lies
outside the range 0.60 <> 4.00
Goodness of fit given = 0.462
PLAT213_ALERT_2_B Atom C12 has ADP max/min Ratio ..... 4.50 oblat
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C20
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist. C27 -C29_b 1.35 Ang.
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 22
PLAT430_ALERT_2_B Short Inter D...A Contact O3 .. O15 .. 2.83 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O14 .. O15 .. 2.54 Ang.
Alert level C
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.
PLAT213_ALERT_2_C Atom F14 has ADP max/min Ratio ..... 3.60 prola
PLAT213_ALERT_2_C Atom F18 has ADP max/min Ratio ..... 3.10 prola
PLAT213_ALERT_2_C Atom O14 has ADP max/min Ratio ..... 3.50 prola
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16
PLAT431_ALERT_2_C Short Inter HL..A Contact F9 .. O15 .. 2.82 Ang.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
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 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C7 -- C8 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C17 -- C18 .. 0.16 Ang.
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C26
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C22
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C25
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C58 H38 F48 Gd4 O27
Atom count from the _atom_site data: C58 H26 F48 Gd4 O27
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 4
From the CIF: _chemical_formula_sum C58 H38 F48 Gd4 O27
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 232.00 232.00 0.00
H 152.00 104.00 48.00
F 192.00 192.00 0.00
Gd 16.00 16.00 0.00
O 108.00 108.00 0.00
PLAT128_ALERT_4_G Non-standard setting of Space-group C2/c .... I2/a
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 4.00 Perc.
3 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
