Acta Cryst. (2005). E61, i32-i34  [ doi:10.1107/S1600536805004642 ]

Synthesis, crystal structure and vibrational spectra of a new diammonium zinc(II) dihydrogendiphosphate dihydrate, (NH₄)₂Zn(H₂P₂O₇)₂·2H₂O

R. Essehli, M. Lachkar, I. Svoboda, H. Fuess and B. El Bali

Online 19 February 2005

Key indicators

• Single-crystal X-ray study
• T = 301 K
• Mean (P-O) = 0.002 Å
• R factor = 0.032
• wR factor = 0.090
• Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            O1  -ZN1 -O1  -P1     52.00100.00   2.565   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20     
            O5  -ZN1 -O5  -P2    -12.00100.00   2.565   1.555   1.555   1.555   
PLAT731_ALERT_1_C Bond    Calc     0.90(3), Rep   0.896(10) ......       3.00 su-Rat
              O2   -H2      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.90(3), Rep   0.895(10) ......       3.00 su-Rat
              O7   -H7      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.842(10) ......       3.00 su-Rat
              O8   -H81     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.90(2), Rep    0.896(9) ......       2.22 su-Rat
              N1   -H13     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.90(2), Rep    0.894(9) ......       2.22 su-Rat
              N1   -H14     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.90(3), Rep   0.896(10) ......       3.00 su-Rat
              O2   -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.90(3), Rep   0.895(10) ......       3.00 su-Rat
              O7   -H7      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.842(10) ......       3.00 su-Rat
              O8   -H81     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.90(2), Rep    0.896(9) ......       2.22 su-Rat
              N1   -H13     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.90(2), Rep    0.894(9) ......       2.22 su-Rat
              N1   -H14     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.61(3), Rep   1.610(12) ......       2.50 su-Rat
              H2   -O6      1.555   1.655                                       
PLAT736_ALERT_1_C H...A   Calc     1.95(3), Rep   1.948(10) ......       3.00 su-Rat
              H81  -O3      1.555   1.565                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H4 N                                                              

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

  13 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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