Acta Cryst. (2005). E61, m1354-m1356  [ doi:10.1107/S1600536805018908 ]

(C₄H₁₂N₂)[Zn₂(PO₄)(HPO₄)(H₂PO₄)], a layered zinc phosphate with intercalated N-methylpropane-1,3-diaminium cations

N. Zabukovec Logar, N. Rajic, D. Stojakovic, S. Sajic, A. Golobic and V. Kaucic

Online 24 June 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.009 Å
• R factor = 0.028
• wR factor = 0.086
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         86 PerFit

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.440
           From the CIF: _refine_ls_abs_structure_Flack_su    0.010
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.44       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.34       
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       

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           27.48
           From the CIF: _reflns_number_total               3108
           Count of symmetry unique reflns         1709
           Completeness (_total/calc)            181.86%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1399
           Fraction of Friedel pairs measured     0.819
           Are heavy atom types Z>Si present        yes

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

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

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