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 4612
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 5958
Completeness (_total/calc) 77.41%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.77
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.77
Alert level C
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.252
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 18
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)... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference O3 -- C9 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C11 -- C12 .. 0.19 Ang.
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of O1E
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C4 O2
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:C29 H39 Cd1 Cl2 O10 P1
Atom count from the _atom_site data: C29 H33 Cd1 Cl2 O10 P1
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 8
From the CIF: _chemical_formula_sum C29 H39 Cd Cl2 O10 P
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 232.00 232.00 0.00
H 312.00 264.00 48.00
Cd 8.00 8.00 0.00
Cl 16.00 16.00 0.00
O 80.00 80.00 0.00
P 8.00 8.00 0.00
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.12
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 31.40
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 50.00 Perc.
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 5 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 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
