Key indicators
- Single-crystal X-ray study
- T = 213 K
- Mean (C-C) = 0.003 Å
- R factor = 0.033
- wR factor = 0.082
- Data-to-parameter ratio = 11.9
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT706_ALERT_1_A H...A Calc 2.28(2), Rep 2.201(7), Dev.. 3.95 Sigma
H1 -O1 1.555 2.544
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT706_ALERT_1_A H...A Calc 2.61(2), Rep 2.50(2), Dev.. 5.50 Sigma
H2 -O1 1.555 6.654
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT706_ALERT_1_A H...A Calc 2.57(2), Rep 2.450(10), Dev.. 6.00 Sigma
H3 -O1 1.555 7.655
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT706_ALERT_1_A H...A Calc 2.48(2), Rep 2.380(10), Dev.. 5.00 Sigma
H4 -O1 1.555 5.555
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT725_ALERT_1_A D-H Calc 0.99(2), Rep 1.08000 Dev... 0.09 Ang.
C1 -H1 1.555 1.555
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT725_ALERT_1_A D-H Calc 0.94(2), Rep 1.08000 Dev... 0.14 Ang.
C2 -H2 1.555 1.555
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT725_ALERT_1_A D-H Calc 0.94(2), Rep 1.08000 Dev... 0.14 Ang.
C3 -H3 1.555 1.555
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT725_ALERT_1_A D-H Calc 0.96(3), Rep 1.08000 Dev... 0.12 Ang.
C4 -H4 1.555 1.555
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
PLAT725_ALERT_1_A D-H Calc 0.96(3), Rep 1.08000 Dev... 0.12 Ang.
C4 -H4 1.555 1.555
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
Alert level B
PLAT706_ALERT_1_B H...A Calc 2.43(3), Rep 2.35(2), Dev.. 2.67 Sigma
H4 -O2 1.555 5.555
| Author Response: Reported C-H distances have been normalized to 1.08
(see Experimental)
|
Alert level C
PLAT708_ALERT_1_C D-H..A Calc 162.7(17), Rep 160.2(16), Dev.. 1.47 Sigma
C1 -H1 -O1 1.555 1.555 2.544
PLAT708_ALERT_1_C D-H..A Calc 138.5(16), Rep 136.7(17), Dev.. 1.13 Sigma
C2 -H2 -O1 1.555 1.555 6.654
PLAT732_ALERT_1_C Angle Calc 120.8(3), Rep 120.80(13) ...... 2.31 su-Rat
C7 -C8 -H8 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -2.2(3), Rep -2.15(13) ...... 2.31 su-Rat
C6 -N2 -C6 -C7 8.665 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc -2.2(3), Rep -2.16(13) ...... 2.31 su-Rat
C6 -C7 -C8 -C7 1.555 1.555 1.555 8.665
PLAT736_ALERT_1_C H...A Calc 2.28(2), Rep 2.201(7) ...... 2.86 su-Rat
H1 -O1 1.555 2.544
PLAT745_ALERT_1_C D-H Calc 0.99(2), Rep 1.08000 ...... Missing su
C1 -H1 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.94(2), Rep 1.08000 ...... Missing su
C2 -H2 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.94(2), Rep 1.08000 ...... Missing su
C3 -H3 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.96(3), Rep 1.08000 ...... Missing su
C4 -H4 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.96(3), Rep 1.08000 ...... Missing su
C4 -H4 1.555 1.555
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 27.41
From the CIF: _reflns_number_total 875
Count of symmetry unique reflns 875
Completeness (_total/calc) 100.00%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present no
9 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
11 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
21 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
0 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion