Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.06
From the CIF: _reflns_number_total 2900
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3756
Completeness (_total/calc) 77.21%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.77
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^)+(0.1333P)^2^+0.0000
Weighting scheme identified as calc
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.11
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.16
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 12
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C5 ... 1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C22 - C23 ... 1.39 Ang.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
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 .... 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 .... 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
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H13A
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H13B
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H13C
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 .... H16
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
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 .... ?
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C23 H29 Br2 Fe2 P1
Atom count from the _atom_site data: C23 H24 Br2 Fe2 P1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C23 H29 Br2 Fe2 P
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 46.00 46.00 0.00
H 58.00 48.00 10.00
Br 4.00 4.00 0.00
Fe 4.00 4.00 0.00
P 2.00 2.00 0.00
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
PLAT343_ALERT_2_G Check Angle Range in Main Residue for .. C5
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 23
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 !
6 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 36 ALERT level C = Check and explain 15 ALERT level G = General alerts; check 16 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 26 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
