Acta Cryst. (2005). E61, i84-i86  [ doi:10.1107/S1600536805012018 ]

(NH₄)₇(HPO₄)₂(PO₄), heptaammonium bis(hydrogenphosphate) phosphate

M. Nolte, I. Pantenburg and G. Meyer

Online 23 April 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (P-O) = 0.002 Å
• R factor = 0.031
• wR factor = 0.084
• Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92       

Alert level C
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.95 Ratio 
PLAT731_ALERT_1_C Bond    Calc     0.89(4), Rep   0.891(19) ......       2.11 su-Rat
              N2   -H24     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.866(19) ......       2.11 su-Rat
              N6   -H64     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(4), Rep   0.891(19) ......       2.11 su-Rat
              N2   -H24     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.866(19) ......       2.11 su-Rat
              N6   -H64     1.555   1.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              H4 N                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5       
              H4 N                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6       
              H4 N                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7       
              H4 N                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         10       
              H4 N                                                              

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           28.13
           From the CIF: _reflns_number_total               4004
           Count of symmetry unique reflns         2401
           Completeness (_total/calc)            166.76%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1603
           Fraction of Friedel pairs measured     0.668
           Are heavy atom types Z>Si present        yes

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

   6 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
   2 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

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