Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.72
From the CIF: _reflns_number_total 3518
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 6097
Completeness (_total/calc) 57.70%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.58
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
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
Alert level B
PLAT148_ALERT_3_B su on the a - Axis is Too Large (x 1000) . 21 Ang.
PLAT148_ALERT_3_B su on the b - Axis is Too Large (x 1000) . 24 Ang.
PLAT149_ALERT_3_B su on the beta Angle is Too Large (x 100) .. 7 Deg.
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 28
Alert level C
REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a
centrosymmetric structure
sine(theta)/lambda 0.5884
Proportion of unique data used 0.9991
Ratio reflections to parameters 9.2744
THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590
Calculated sin(theta_max)/wavelength = 0.5884
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^)+(0.0744P)^2^+0.0000
Weighting scheme identified as calc
PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.27
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.31
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.27 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C8 -- C9 .. 5.31 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C28
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 .... H7
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H8
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H9
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 .... H14
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H15
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
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H21
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H22
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H23
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H24
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H26
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H27
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H28
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H29
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 N1 -- C30 .. 0.20 Ang.
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C31
PLAT731_ALERT_1_C Bond Calc 2.908(6), Rep 2.908(2) ...... 3.00 su-Ra
MO1 -I3 1.555 1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C21 H15 I3 Mo O3 P
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
C Cl2
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by .. 2
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 24.72
From the CIF: _reflns_number_total 3518
From the CIF: _diffrn_reflns_limit_ max hkl 10. 11. 19.
From the CIF: _diffrn_reflns_limit_ min hkl -10. -12. -19.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 12. 13. 19.
Calculated minimum hkl -12. -13. -19.
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
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C25 -C30 1.42 Ang.
PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C25 -C30 0.20 Ang.
PLAT344_ALERT_2_G Check sp? Angle Range in Solvent/Ion for ... C31
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 22
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found !
5 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 42 ALERT level C = Check and explain 15 ALERT level G = General alerts; check 13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 13 ALERT type 3 Indicator that the structure quality may be low 28 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
