Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 27.49
From the CIF: _diffrn_reflns_theta_full 27.49
From the CIF: _reflns_number_total 3115
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 6575
Completeness (_total/calc) 47.38%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.47
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.47
PLAT214_ALERT_2_A Atom O3A (Anion/Solvent) ADP max/min Ratio 6.90 prola
PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only .. ?
PLAT234_ALERT_4_A Large Hirshfeld Difference O1A -- O4A .. 0.39 Ang.
Alert level B
PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.19
PLAT214_ALERT_2_B Atom O1B (Anion/Solvent) ADP max/min Ratio 5.30 prola
PLAT214_ALERT_2_B Atom O4B (Anion/Solvent) ADP max/min Ratio 5.70 prola
PLAT221_ALERT_2_B Large Solvent/Anion O Ueq(max)/Ueq(min) ... 5.13 Ratio
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) O1A -- O3A .. 9.70 su
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.44
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.23 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20
PLAT245_ALERT_2_C U(iso) H19 Smaller than U(eq) C19 by ... 0.02 AngSq
PLAT245_ALERT_2_C U(iso) H21 Smaller than U(eq) C21 by ... 0.01 AngSq
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O4B
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 14
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
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 .... ?
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl1
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of O1A
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of O3B
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl2
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:C24 H27 Cl2 N4 O8.5 Pt1
Atom count from the _atom_site data: C24 H26 Cl2 N4 O8.5 Pt1
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 2
From the CIF: _chemical_formula_sum C24 H27 Cl2 N4 O8.50 Pt
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 48.00 48.00 0.00
H 54.00 52.00 2.00
Cl 4.00 4.00 0.00
N 8.00 8.00 0.00
O 17.00 17.00 0.00
Pt 2.00 2.00 0.00
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 ................... 45.00 Perc.
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C12
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.21 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 37.80 Deg.
O2B -CL1 -O2A 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 43.00 Deg.
O3B -CL1 -O4B 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 27.00 Deg.
O6A -CL2 -O6B 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 24.00 Deg.
O5B -CL2 -O5A 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 40.20 Deg.
O8B -CL2 -O8A 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 36.00 Deg.
O7A -CL2 -O7B 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 44.60 Deg.
CL1 -O2A -O1B 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 43.00 Deg.
CL1 -O2B -O3A 1.555 1.555 1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 44.00 Deg.
CL2 -O5B -O6B 1.555 1.555 1.555
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
6 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 18 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 18 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
