checkcif检索错误A,B,C,G如何消除
我不是做单晶的,在checkcif时出现了A,B,C,G错误。希望得到大神指点。
Alert level A
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.90 <> 1.10
From the CIF: _cell_formula_units_Z 132
From the CIF: _chemical_formula_weight 186.00
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 1.36 16.38
H 1.01 2.45 2.47
O 16.00 0.41 6.55
Calculated formula weight 25.40
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.720 Note
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 1177.76 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 86.37 %
Alert level B
SYMMS02_ALERT_1_B The unit-cell lengths a and c should be equal for a
rhombohedral cell
Cell 27.9040 27.9040 6.7220
Angles 90.0000 90.0000 120.0000
SYMMS02_ALERT_1_B Cell angles alpha and gamma should be equal for a
rhombohedral cell
Cell 27.9040 27.9040 6.7220
Angles 90.0000 90.0000 120.0000
SYMMS02_ALERT_1_B All angles should not be 90 for a rhombohedral cell
Cell 27.9040 27.9040 6.7220
Angles 90.0000 90.0000 120.0000
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT148_ALERT_3_C s.u. on the c - Axis is (Too) Large ...... 0.008 Ang.
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:C10 H18 O3
Atom count from the _atom_site data: C1.363636 H2.454545 O0.409090
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 132
From the CIF: _chemical_formula_sum C10 H18 O3
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 1320.00 180.00 1140.00
H 2376.00 324.00 2052.00
O 396.00 54.00 342.00
PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.14 Check
PLAT093_ALERT_1_G No s.u.'s on H-positions, Refinement Reported as mixed Check
PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with R-3 Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units
PLAT398_ALERT_2_G Deviating C-O-C Angle from 120 Deg for O1 109.5 Degree
PLAT793_ALERT_4_G The Model has Chirality at C1 (Centro SPGR) R Verify
And 2 other PLAT793 Alerts
More ...PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2016 Note 返回小木虫查看更多
先重找一下晶胞吧,再修其他的
,
怎么找晶胞?这晶胞不能用吗?