Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 0.00 Deg.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.00
Alert level B
REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.94
From the CIF: _reflns_number_total 3319
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3877
Completeness (_total/calc) 85.61%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as refdelf
RINTA01_ALERT_3_C The value of Rint is greater than 0.10
Rint given 0.138
WEIGH01_ALERT_1_C Extra text has been found in the
_refine_ls_weighting_scheme field. This should be in the
_refine_ls_weighting_details field.
Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000
Weighting scheme identified as calc
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.14
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 12
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H3
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H4
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H5
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H6
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H10
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H11
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H12
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H13
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H17
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H18
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H19
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H20
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
PLAT322_ALERT_2_C Check Hybridisation of S2 in Main Residue . ?
PLAT322_ALERT_2_C Check Hybridisation of S4 in Main Residue . ?
PLAT322_ALERT_2_C Check Hybridisation of S6 in Main Residue . ?
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1
S3 -HG1 -S1 -C1 -121.00 3.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2
S1 -HG1 -S3 -C8 -64.00 3.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3
S5 -HG2 -S5 -C15 1.00 0.00 3.555 1.555 1.555 1.555
Alert level G
GOODF01_ALERT_1_G _refine_ls_goodness_of_fit_obs is an old dataname which has
been superceded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G _reflns_observed_criterion is an old dataname which has been
superceded by _reflns_threshold_expression
REFLG01_ALERT_1_G _reflns_number_observed is an old dataname which has been
superceded by _reflns_number_gt
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 24.94
From the CIF: _reflns_number_total 3319
From the CIF: _diffrn_reflns_limit_ max hkl 13. 6. 34.
From the CIF: _diffrn_reflns_limit_ min hkl -9. -6. -35.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 14. 7. 37.
Calculated minimum hkl -14. -7. -37.
RFACG01_ALERT_3_G _refine_ls_R_factor_obs is an old dataname which has been
superceded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G _refine_ls_wR_factor_obs is an old dataname which has been
superceded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G _refine_ls_shift/esd_max is an old dataname which has been
superceded by _refine_ls_shift/su_max
2 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 28 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 10 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 9 ALERT type 3 Indicator that the structure quality may be low 16 ALERT type 4 Improvement, methodology, query or suggestion
