这个是CHECK CIF的报告 没有AB错 还有你给的可能结构不对
Bond precision: C-C = 0.0036 A Wavelength=0.71073
Cell: a=6.3253(8) b=12.4275(16) c=11.7550(16)
alpha=90 beta=92.350(5) gamma=90
Temperature: 296 K
Calculated Reported
Volume 923.3(2) 923.3(2)
Space group P 21/n ?
Hall group -P 2yn ?
Moiety formula C10 H13 N O ?
Sum formula C10 H13 N O C10 H13 N O
Mr 163.21 163.21
Dx,g cm-3 1.174 1.174
Z 4 4
Mu (mm-1) 0.076 0.076
F000 352.0 352.0
F000' 352.14
h,k,lmax 7,14,13 7,14,13
Nref 1628 1621
Tmin,Tmax
Tmin'
Correction method= Not given
Data completeness= 0.996 Theta(max)= 25.000
R(reflections)= 0.0739( 1371) wR2(reflections)= 0.2538( 1621)
S = 1.148 Npar= 110
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
SYMM001_ALERT_1_A _symmetry_cell_setting is missing
The cell setting should be one of the following
* triclinic
* monoclinic
* orthorhombic
* tetragonal
* rhombohedral
* trigonal
* hexagonal
* cubic
The following tests will not be performed.
SYMMS_01,SYMMS_02
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
Diffractometer make and type. Replaces _diffrn_measurement_type.
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do !
Alert level C
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75