(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, i186 [ doi:10.1107/S160053680704812X ]

Refinement of the layered titanosilicate AM-1 from single-crystal X-ray diffraction data

S. Ferdov, U. Kolitsch, C. Lengauer, E. Tillmanns, Z. Lin and R. A. Sá Ferreira

Online 10 October 2007

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (i-O) = 0.002 Å
R factor = 0.024
wR factor = 0.061
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT396_ALERT_2_B Deviating Si-O-Si Angle from 150 Deg for      O4     176.30 Deg. 

Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.00 Sigma
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.84
           From the CIF: _reflns_number_total                706
           From the CIF: _diffrn_reflns_limit_ max hkl    9.    6.   14.
           From the CIF: _diffrn_reflns_limit_ min hkl   -9.   -6.  -14.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    9.    9.   14.
           Calculated minimum hkl   -9.   -9.  -14.
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           27.84
           From the CIF: _reflns_number_total                706
           Count of symmetry unique reflns          459
           Completeness (_total/calc)            153.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       247
           Fraction of Friedel pairs measured     0.538
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT794_ALERT_5_G Check Predicted Bond Valency for Ti          (4)       4.18      

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

   4 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
   1 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: As this work is performed as a part of interuniversity project both sides have equal contribution and every one of the co-authors is part of it.


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing