Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.89
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C58
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure !
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.78 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.84 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for C57 -- C58 .. 7.75 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for C74 -- C75 .. 8.67 su
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C28
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C87
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C59
PLAT234_ALERT_4_B Large Hirshfeld Difference C51 -- C52 .. 0.25 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C56 -- C57 .. 0.26 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C81 -- C82 .. 0.30 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C85 -- C86 .. 0.26 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C87 -- C88 .. 0.27 Ang.
Alert level C
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.310
From the CIF: _refine_ls_abs_structure_Flack_su 0.030
PLAT213_ALERT_2_C Atom C44 has ADP max/min Ratio ..... 3.40 prola
PLAT213_ALERT_2_C Atom C87 has ADP max/min Ratio ..... 3.50 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for C11 -- C16 .. 5.06 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C39 -- C40 .. 5.09 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C108 -- C113 .. 5.66 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C36
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C44
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C52
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C55
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C74
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C81
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C104
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C110
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Pd1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C75
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C105
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C109
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C115
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 16
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.31
PLAT041_ALERT_1_C Calc. and Reported SumFormula 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 -- C17 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C23 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C20 -- C21 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C33 -- C34 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C35 -- C36 .. 0.23 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C48 -- C53 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C52 -- C53 .. 0.23 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C54 -- C55 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C63 -- C64 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C75 -- C76 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C84 -- C85 .. 0.25 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C98 -- C99 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C103 -- C104 .. 0.23 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C104 -- C105 .. 0.22 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C114 -- C115 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C116 -- C117 .. 0.18 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C116 H96 Cl6 O2 P4 Pd5 S4
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:C116 H100 Cl6 O2 P4 Pd5 S4
Atom count from the _atom_site data: C116 H96 Cl6 O2 P4 Pd5 S4
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 C116 H100 Cl6 O2 P4 Pd5 S4
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 464.00 464.00 0.00
H 400.00 384.00 16.00
Cl 24.00 24.00 0.00
O 8.00 8.00 0.00
P 16.00 16.00 0.00
Pd 20.00 20.00 0.00
S 16.00 16.00 0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.48
From the CIF: _reflns_number_total 30756
Count of symmetry unique reflns 18946
Completeness (_total/calc) 162.34%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 11810
Fraction of Friedel pairs measured 0.623
Are heavy atom types Z>Si present yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.16
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 541
PLAT791_ALERT_4_G The Model has Chirality at C1 (Verify) .... S
PLAT791_ALERT_4_G The Model has Chirality at C31 (Verify) .... R
PLAT791_ALERT_4_G The Model has Chirality at C61 (Verify) .... S
PLAT791_ALERT_4_G The Model has Chirality at C91 (Verify) .... R
3 ALERT level A = In general: serious problem 12 ALERT level B = Potentially serious problem 45 ALERT level C = Check and explain 10 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 28 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 31 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
