(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m560-m562 [ doi:10.1107/S1600536804008335 ]

A butterfly-shaped Schiff base complex: bis[2-(cyclopropyliminiomethyl)naphthalato]dithiocyanatozinc(II)

Z.-L. You, H.-L. Zhu and W.-S. Liu

Online 9 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.073
wR factor = 0.172
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       

Alert level C
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.15 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         N3     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C13     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C28     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C29     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C15     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C27     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C30     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C12    -   C14    ...       1.43 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C27    -   C28    ...       1.43 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C28    -   C29    ...       1.41 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H8A    ..  H11A    ..       1.98 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H23A   ..  H26A    ..       1.95 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         76     
            ZN1 -N4  -C30 -S2     82.00 16.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         80     
            ZN1 -N3  -C15 -S1     81.00 27.00   1.555   1.555   1.555   1.555   

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

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