(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2004). E60, m116-m117 [ doi:10.1107/S160053680302885X ]

trans-Diaquabis(pyridine-4-carboxylato)cobalt(II) dihydrate

Z.-Q. Yan

Online 24 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.044
wR factor = 0.114
Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.83(5), Rep   0.827(10) ......       5.00 su-Rat
              O3   -H3B     1.555   1.555                                       
PLAT731_ALERT_1_B Bond    Calc     0.83(5), Rep   0.825(11) ......       4.55 su-Rat
              O1W  -H1WA    1.555   1.555                                       
PLAT731_ALERT_1_B Bond    Calc     0.82(8), Rep   0.824(10) ......       8.00 su-Rat
              O1W  -H1WB    1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.83(5), Rep   0.827(10) ......       5.00 su-Rat
              O3   -H3B     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.83(5), Rep   0.825(11) ......       4.55 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.82(8), Rep   0.824(10) ......       8.00 su-Rat
              O1W  -H2#     1.555   1.555                                       
PLAT736_ALERT_1_B H...A   Calc     2.14(8), Rep   2.141(18) ......       4.44 su-Rat
              H2#  -O2      1.555   2.676                                       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.89       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N1       =       7.85 su    
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.82(4), Rep   0.825(11) ......       3.64 su-Rat
              O3   -H3A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.82(4), Rep   0.825(11) ......       3.64 su-Rat
              O3   -H3A     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.92(4), Rep   1.914(16) ......       2.50 su-Rat
              H3A  -O2      1.555   1.666                                       
PLAT736_ALERT_1_C H...A   Calc     1.80(5), Rep   1.804(16) ......       3.12 su-Rat
              H3B  -O1      1.555   2.676                                       
PLAT736_ALERT_1_C H...A   Calc     2.01(5), Rep   2.014(17) ......       2.94 su-Rat
              H1#  -O1      1.555   2.776                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

   0 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  11 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
   1 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