Acta Cryst. (2006). E62, m3289-m3290  [ doi:10.1107/S1600536806045375 ]

(C₄H₁₂N₂)₃[Ga₄(OH)₂(H₂PO₄)₂(HPO₄)₄(PO₄)₂]: a new organically templated gallium phosphate

C.-H. Lin and S.-L. Wang

Online 15 November 2006

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.006 Å
• R factor = 0.029
• wR factor = 0.078
• Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O17    -   H17    ...          ?      

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N1     
PLAT731_ALERT_1_C Bond    Calc     0.81(4), Rep   0.820(10) ......       4.00 su-Ra
              O8   -H8      1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Ra
              O12  -H12     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.81(4), Rep   0.810(10) ......       4.00 su-Ra
              O15  -H15     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.81(4), Rep   0.820(10) ......       4.00 su-Ra
              O8   -H8      1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Ra
              O12  -H12     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.81(4), Rep   0.810(10) ......       4.00 su-Ra
              O15  -H15     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.88(4), Rep   1.880(10) ......       4.00 su-Ra
              H8   -O4      1.555   1.455                                      
PLAT736_ALERT_1_C H...A   Calc     1.73(4), Rep   1.730(10) ......       4.00 su-Ra
              H12  -O16     1.555   2.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.04(3), Rep   2.030(10) ......       3.00 su-Ra
              H15  -O3      1.555   2.566                                      
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.19 Ratio

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C12 H46 Ga4 N6 O34 P8
            Atom count from _chemical_formula_moiety:C120 H360 N6300 O1020 P240

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

  13 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster