(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o69-o71 [ doi:10.1107/S1600536803028071 ]

2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine methanol solvate

I. Wawrzycka-Gorczyca, L. Mazur and A. E. Koziol

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.063
wR factor = 0.276
Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         29 Perc. 

Alert level B
PLAT480_ALERT_4_B Long H...A H-Bond Reported H103   ..  N4       =       3.10 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H162   ..  C13      =       3.34 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H162   ..  C14      =       3.19 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H171   ..  C5       =       3.18 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H171   ..  C6       =       3.34 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H171   ..  C8       =       3.34 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H193   ..  C11      =       3.23 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H193   ..  C12      =       3.31 Ang.  

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.276
PLAT028_ALERT_3_C _diffrn_measured_fraction_theta_max  Low .......       0.94       
PLAT084_ALERT_2_C High R2 Value ..................................       0.28       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1M    -   H1O      =       1.01 Ang.  
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H12    ..  H102     =       2.13 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H101   ..  N4       =       3.00 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  O1M      =       2.70 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H182   ..  C8       =       3.02 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H182   ..  C9       =       2.93 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C16    ..  C13      =       4.21 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C16    ..  C14      =       4.14 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C17    ..  C5       =       4.10 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C17    ..  C6       =       4.18 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C17    ..  C8       =       3.94 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C19    ..  C11      =       4.18 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C19    ..  C12      =       4.18 Ang.  

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  19 ALERT type 4 Improvement, methodology, query or suggestion