(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m1567-m1568 [ doi:10.1107/S1600536806019337 ]

Bis{N-(2-hydroxybenzoyl)-N'-[1-(2-pyridyl)ethylidene}hydrazinato]copper(II)

D.-B. Dang, Y. Bai and C.-Y. Duan

Online 16 June 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.036
wR factor = 0.077
Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.21       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         16     
            N2  -CU1 -N2  -C6   -131.50  0.30   2.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21     
            N2  -CU1 -N2  -N3     40.90  0.20   2.555   1.555   1.555   1.555   

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.50
           From the CIF: _reflns_number_total               1968
           Count of symmetry unique reflns         1230
           Completeness (_total/calc)            160.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       738
           Fraction of Friedel pairs measured     0.600
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion