(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1930-o1932 [ doi:10.1107/S1600536805016636 ]

The triclinic form of 2,9-dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dithione dimethylacetamide disolvate

T. Senju, T. Hoki and J. Mizuguchi

Online 31 May 2005

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.061
wR factor = 0.216
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.89

Author Response: A two-dmensional detector (IP) was used in combination with Cu as radiation.


Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           68.11
           From the CIF: _diffrn_reflns_theta_full          68.11
           From the CIF: _reflns_number_total               2164
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2427
           Completeness (_total/calc)             89.16%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.89       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          2       
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C11     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C13     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           68.11
           From the CIF: _reflns_number_total               2164
           From the CIF: _diffrn_reflns_limit_ max hkl    8.   10.   10.
           From the CIF: _diffrn_reflns_limit_ min hkl   -8.  -10.  -11.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    8.   10.   13.
           Calculated minimum hkl   -8.  -10.  -13.

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion