(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2004). E60, i42-i44 [ doi:10.1107/S1600536804002880 ]

Cs₃Hf₂(P₂S₇)₂(PS₄)

A. Gutzmann, C. Näther and W. Bensch

Online 14 February 2004

Key indicators

Single-crystal X-ray study
T = 180 K
Mean (S-P) = 0.007 Å
R factor = 0.041
wR factor = 0.104
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.12 Deg.

Author Response: The data were measured on a IPDS-1 with a limited size of the plate. Because of the extremely large c-axis and the width of the reflection profiles it was not possible to measure the crystal to higher diffraction angles. There is no other chance. However, the paper is submitted to Acta crystallographica E. As far as we know for this journal it is not neccessary to reach the value of 50 deg. in 2 theta.


Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5525

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       

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           23.12
           From the CIF: _reflns_number_total               4211
           Count of symmetry unique reflns         2224
           Completeness (_total/calc)            189.34%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1987
           Fraction of Friedel pairs measured     0.893
           Are heavy atom types Z>Si present          yes

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

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

Cs3Hf2(P2S7)2(PS4)

A. Gutzmann, C. Näther and W. Bensch

Key indicators

checkCIF/PLATON results

Cs₃Hf₂(P₂S₇)₂(PS₄)