(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2004). E60, i50-i51 [ doi:10.1107/S1600536804005069 ]

KCaF(CO₃) from X-ray powder data

X.-L. Chen, M. He, Y.-P. Xu, H.-Q. Li and Q.-Y. Tu

Online 6 March 2004

Key indicators

Powder X-ray study
T = 295 K
Mean (O-C) = 0.002 Å
R factor = 0.000
wR factor = 0.000
Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found



Alert level A
WEIGH01_ALERT_1_A  The weighting scheme should be one of the following
            *  sigma
            *  calc
            Weighting scheme given as 1/Y~i~

Author Response: for pwoder data refinement, 1/y~i~ is usually used as the weight

PLAT025_ALERT_1_A Hmin..Lmax Data Incomplete or Missing ..........          ?

Author Response: for pwoder data, this is not applicable

PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg.

Author Response: for pwoder data, this is not applicable.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00

Author Response: for pwoder data, this is not applicable

PLAT050_ALERT_1_A Absorption Coefficient mu Missing ..............          ?

Author Response: For reflection data collecting mode, mu can not be considered since it is a constant for all diffraction angles.


Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       2.51
            Cell volume su given      =       5.00
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 1.54175-1.54180
            Wavelength given =    1.54439
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT087_ALERT_2_C Unsatisfactory S value (Too High) ..............       2.26       
PLAT430_ALERT_2_C Short Inter D...A Contact  O      ..  O       ..       2.88 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O      ..  O       ..       2.88 Ang.  

Alert level G
RADNT01_ALERT_1_G  Extra text has been found in the _diffrn_radiation_type field.
            Radiation given as CuK\a~1~ CuK\a~2~
            Radiation identified as Cu K\a

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

KCaF(CO3) from X-ray powder data

X.-L. Chen, M. He, Y.-P. Xu, H.-Q. Li and Q.-Y. Tu

Key indicators

checkCIF/PLATON results

KCaF(CO₃) from X-ray powder data