(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1360-m1362 [ doi:10.1107/S160053680501860X ]

1,4-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachlorocuprate(II)

X.-M. Sun and Y. Qu

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.031
wR factor = 0.075
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         80 PerFit

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.422
           From the CIF: _refine_ls_abs_structure_Flack_su    0.013
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.42       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu1     

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C8 H18 Cl4 Cu1 N2
            Atom count from _chemical_formula_moiety:C8 H18 Cl1 Cu1 N2
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           25.00
           From the CIF: _reflns_number_total               4444
           Count of symmetry unique reflns         2553
           Completeness (_total/calc)            174.07%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1891
           Fraction of Friedel pairs measured     0.741
           Are heavy atom types Z>Si present        yes

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

   2 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
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion