Alert level A
REFLT03_ALERT_1_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 23.35
From the CIF: _diffrn_reflns_theta_full 23.35
From the CIF: _reflns_number_total 738
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 895
Completeness (_total/calc) 82.46%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.82
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.82
Alert level B
REFNR01_ALERT_3_B Ratio of reflections to parameters is < 6 for a
non-centrosymmetric structure, where ZMAX < 18
sine(theta)/lambda 0.5577
Proportion of unique data used 1.0000
Ratio reflections to parameters 4.7613
THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5577
PLAT089_ALERT_3_B Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 4.76
Alert level C
STRVA01_ALERT_2_C Chirality of atom sites is inverted?
From the CIF: _refine_ls_abs_structure_Flack 10.000
From the CIF: _refine_ls_abs_structure_Flack_su 10.000
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5
PLAT432_ALERT_2_C Short Inter X...Y Contact O1B .. C26 .. 2.97 Ang.
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 10.00
PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... 10.00
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT731_ALERT_1_C Bond Calc 0.85(5), Rep 0.85(2) ...... 2.50 su-Ra
O1W -H1W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(6), Rep 0.85(2) ...... 3.00 su-Ra
O1W -H2W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(6), Rep 0.85(2) ...... 3.00 su-Ra
O1W -H2W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(5), Rep 0.85(2) ...... 2.50 su-Ra
O1W -H1W 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.11(5), Rep 2.11(2) ...... 2.50 su-Ra
H1W -O2B 1.555 2.546
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
H2 O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4
H2 O
Alert level G
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 23.35
From the CIF: _reflns_number_total 738
Count of symmetry unique reflns 895
Completeness (_total/calc) 82.46%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 7
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 7 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 7 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
