Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.04
From the CIF: _reflns_number_total 3221
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3817
Completeness (_total/calc) 84.39%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.84
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 .. ?
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
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^)+(0.0096P)^2^+0.0000
Weighting scheme identified as calc
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.15
PLAT213_ALERT_2_C Atom C6 has ADP max/min Ratio ..... 3.50 prola
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H1
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 .... 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 .... 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 .... H14
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
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 C6 -- C7 .. 0.17 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
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 16
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 !
6 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 11 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 19 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
