(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m416-m418 [ doi:10.1107/S160053680400618X ]

[(-)--Isosparteine]dinitratocopper(II)

S.-N. Choi, S.-A. Park, W. C. Kim and S. K. Kang

Key indicators

Single-crystal X-ray study
T = 293 K
R factor = 0.055
wR factor = 0.129
Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        O18     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        O20     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        O24     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         Cu     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N19     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N23     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _reflns_number_total               2451
           Count of symmetry unique reflns         1998
           Completeness (_total/calc)            122.67%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       453
           Fraction of Friedel pairs measured     0.227
           Are heavy atom types Z>Si present        yes

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

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion