(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2003). E59, m1149-m1150 [ doi:10.1107/S1600536803026370 ]

Bis[-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)]

X.-M. Zhang, R.-Q. Fang, H.-S. Wu and S. W. Ng

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.048
wR factor = 0.133
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.95       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.539     0.735
            Tmin' and Tmax expected:      0.652     0.721
            RR' =      0.810
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.79       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.840(10) ......       4.00 su-Rat
              O3   -H3O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.840(10) ......       4.00 su-Rat
              O3   -H3O     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.90(4), Rep   1.910(10) ......       4.00 su-Rat
              H1#  -O2      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.75(5), Rep     1.76(2) ......       2.50 su-Rat
              H3O  -O2      1.555   2.666                                       

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

   8 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
   3 ALERT type 4 Improvement, methodology, query or suggestion