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 6542
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 12141
Completeness (_total/calc) 53.88%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.54
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.54
PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only .. ?
Alert level C
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 8
From the CIF: _chemical_formula_weight 736.43
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 22.00 264.24
H 1.01 22.00 22.18
N 14.01 4.00 56.03
O 16.00 7.20 115.19
Cl 35.45 2.00 70.91
Pt 195.08 1.00 195.08
Calculated formula weight 723.62
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 4
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16A
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 19
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 736.43
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 .... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C20A -- C21A .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N4B -- C22B .. 0.17 Ang.
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:C22 H22 Cl2 N4 O8 Pt1
Atom count from the _atom_site data: C22 H22 Cl2 N4 O7.2 Pt1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 8
From the CIF: _chemical_formula_sum C22 H22 Cl2 N4 O8 Pt
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 176.00 176.00 0.00
H 176.00 176.00 0.00
Cl 16.00 16.00 0.00
N 32.00 32.00 0.00
O 64.00 57.60 6.40
Pt 8.00 8.00 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 ................... 12.00 Perc.
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
