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Acta Cryst. (2004). E60, m1475-m1477 [ doi:10.1107/S1600536804023037 ]
catena-Poly[[[aquadipyridinecopper(II)]-![[mu]](/logos/entities/mu_rmgif.gif)
-1,3-phenylenedioxydiacetato-![[kappa]](/logos/entities/kappa_rmgif.gif)
2O:O'] dihydrate]
S. Gao, J.-W. Liu, L.-H. Huo, H. Zhao and S. W. Ng
Online 25 September 2004
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.006 Å
- R factor = 0.058
- wR factor = 0.135
- Data-to-parameter ratio = 16.1
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT242_ALERT_2_A Check Low U(eq) as Compared to Neighbors for Cu1
| Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is
described in the refinement section.
|
Alert level B
ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
Tmin and Tmax reported: 0.432 0.827
Tmin' and Tmax expected: 0.668 0.820
RR' = 0.642
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.63
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O1
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O3W
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O11
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O12
PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for Cu1'
| Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is
described in the refinement section.
|
PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for Cu3
| Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is
described in the refinement section.
|
PLAT420_ALERT_2_B D-H Without Acceptor O3W - H3W1 ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O3W - H3W2 ... ?
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Cu3'
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.53
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.76 Ratio
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O3
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for N1
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Cu3'
| Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is
described in the refinement section.
|
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C6
| Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is
described in the refinement section.
|
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C35
| Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is
described in the refinement section.
|
PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc.
PLAT417_ALERT_2_C Short Inter D-H..H-D H2W1 .. H4W1 .. 2.14 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2# .. O12 .. 2.83 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6# .. O3 .. 2.67 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12
PLAT731_ALERT_1_C Bond Calc 0.83(4), Rep 0.840(10) ...... 4.00 su-Rat
O1W -H1W1 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O1W -H1W2 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O2W -H2W1 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O2W -H2W2 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat
O3W -H3W1 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O3W -H3W2 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat
O4W -H4W1 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat
O4W -H4W2 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat
O5W -H5W1 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.860(10) ...... 3.00 su-Rat
O5W -H5W2 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat
O6W -H6W2 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 111(5), Rep 110.6(18) ...... 2.78 su-Rat
H1W1 -O1W -H1W2 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 109(4), Rep 108.4(17) ...... 2.35 su-Rat
H3W1 -O3W -H3W2 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 108(4), Rep 108.0(17) ...... 2.35 su-Rat
H4W1 -O4W -H4W2 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 108(4), Rep 107.7(16) ...... 2.50 su-Rat
H5W1 -O5W -H5W2 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 108(5), Rep 107.7(17) ...... 2.94 su-Rat
H6W1 -O6W -H6W2 1.555 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O1W -H2# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O1W -H2# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O2W -H4# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O2W -H3# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat
O3W -H6# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat
O3W -H5# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat
O4W -H8# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat
O4W -H7# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat
O5W -H9# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.860(10) ...... 3.00 su-Rat
O5W -H10# 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat
O6W -H12# 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.90(3), Rep 1.900(10) ...... 3.00 su-Rat
H3# -O4W 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 30.85 Deg.
CU1 -O1 -CU1 1.555 1.555 2.575
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
1 ALERT level A = In general: serious problem
10 ALERT level B = Potentially serious problem
53 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
31 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
18 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
12 ALERT type 4 Improvement, methodology, query or suggestion
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