Alert level A
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Space-group. P-421m
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.57 Ratio
PLAT701_ALERT_1_A Bond Calc 1.95(2), Rep 0.92(2), Dev.. 51.50 Sigma
C1 -H1A 1.555 1.555
PLAT701_ALERT_1_A Bond Calc 1.92(2), Rep 0.93(2), Dev.. 49.50 Sigma
C1 -H1B 1.555 1.555
PLAT702_ALERT_1_A Angle Calc 23.9(6), Rep 107.2(12), Dev.. 138.83 Sigma
N1 -C1 -H1A 1.555 1.555 1.555
PLAT702_ALERT_1_A Angle Calc 101.6(6), Rep 110.1(13), Dev.. 14.17 Sigma
C2 -C1 -H1A 1.555 1.555 1.555
PLAT702_ALERT_1_A Angle Calc 22.9(6), Rep 107.8(13), Dev.. 141.50 Sigma
N1 -C1 -H1B 1.555 1.555 1.555
PLAT702_ALERT_1_A Angle Calc 99.7(6), Rep 106.1(13), Dev.. 10.67 Sigma
C2 -C1 -H1B 1.555 1.555 1.555
PLAT702_ALERT_1_A Angle Calc 40.5(8), Rep 113(2), Dev.. 90.62 Sigma
H1A -C1 -H1B 1.555 1.555 1.555
Alert level B
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ?
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... Z
Alert level C
PLAT391_ALERT_3_C Deviating Methyl C4 H-C-H Bond Angle ...... 101.00 Deg.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
PLAT732_ALERT_1_C Angle Calc 101.6(6), Rep 110.1(13) ...... 2.17 su-Ra
C2 -C1 -H1A 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 22.9(6), Rep 107.8(13) ...... 2.17 su-Ra
N1 -C1 -H1B 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 99.7(6), Rep 106.1(13) ...... 2.17 su-Ra
C2 -C1 -H1B 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 40.5(8), Rep 113(2) ...... 2.50 su-Ra
H1A -C1 -H1B 1.555 1.555 1.555
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:C12 H28 Cl2 Co1 N2 O4
Atom count from the _atom_site data: C12 H30 Cl2 Co1 N2 O4
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 4
From the CIF: _chemical_formula_sum C12 H28 Cl2 Co N2 O4
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 48.00 48.00 0.00
H 112.00 120.00 -8.00
Cl 8.00 8.00 0.00
Co 4.00 4.00 0.00
N 8.00 8.00 0.00
O 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 26.00
From the CIF: _reflns_number_total 1867
Count of symmetry unique reflns 1073
Completeness (_total/calc) 174.00%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 794
Fraction of Friedel pairs measured 0.740
Are heavy atom types Z>Si present yes
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.80 mm
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 10
9 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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
