Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.94
From the CIF: _reflns_number_total 2654
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3217
Completeness (_total/calc) 82.50%
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 0.434
Additional refinement cycles may be required.
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.82
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
PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.46
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.43
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
Alert level C
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^)+(0.0899P)^2^+0.0000
Weighting scheme identified as calc
PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 -- C8 .. 5.03 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 11
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H2
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 .... 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 .... H12A
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H12B
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H12C
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 Mo1 -- C14 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference Mo1 -- C16 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O3 -- C14 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O5 -- C16 .. 0.16 Ang.
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
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
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 11
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 !
8 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 10 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 16 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
