(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2002). E58, o88-o89 [ doi:10.1107/S1600536801019845 ]

9,10-Bis(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene N,N'-dimethylformamide solvate

R. Sugadev, D. Balasundaresan, K. K. Chacko, M. N. Ponnuswamy and M. Sureshkumar

Online 11 January 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.058
wR factor = 0.176
Data-to-parameter ratio = 14.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



SYMMG_02                                                                        
         From the CIF: _symmetry_equiv_pos_as_xyz                               
                                           x, y, z                              
                                           -x+1/2, y+1/2, -z+1/2                
                                           -x, -y, -z                           
                                           x-1/2, -y-1/2, z-1/2                 
         These symops generate the Hall space group symbol   -p_2yn             
         From the CIF: _symmetry_space_group_name_H-M     p_21/c                
         From the xyz: _symmetry_space_group_name_H-M     p_1_21/n_1            
          Alert A The _symmetry_equiv_pos_as_xyz values are inconsistent        
          with the H-M symbol given                                             


 Alert Level C:



ABSTM_02  Alert C The ratio of Tmax/Tmin expected RT(exp) is > 1.10             
          Absorption corrections should be applied.                             
          Tmin and Tmax expected:      0.782     0.874                          
          RT(exp) =      1.118                                                  

DIFMX_01  Alert C The maximum difference density is > 0.1*ZMAX*0.75             
          _refine_diff_density_max given =      0.606                           
          Test value =      0.600                                               

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75             
          The relevant atom site should be identified.                          

SHFSU_01  Alert C The absolute value of parameter shift to su ratio > 0.05      
          Absolute value of the parameter shift to su ratio given   0.062       
          Additional refinement cycles may be required.                         

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(9)   -   C(30)  =       1.44 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(10)  -   C(15)  =       1.43 Ang.

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     39
                   C13 -C10 -C15 -C16  -168.90  1.50   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     40
                   C11 -C10 -C15 -C16     9.80  1.60   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     41
                   C10 -C15 -C16 -C17    36.00  2.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     42
                   C15 -C16 -C17 -O1    -33.90  1.30   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     43
                   C15 -C16 -C17 -C18  -154.00  1.20   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     44
                   C15 -C16 -C17 -C24    82.50  1.20   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     73
                   C14 -C9  -C30 -C31  -174.00  3.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     74
                   C12 -C9  -C30 -C31     6.00  3.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     75
                   C9  -C30 -C31 -C32    50.00  5.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     76
                   C30 -C31 -C32 -O2    -43.00  3.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     77
                   C30 -C31 -C32 -C39  -164.00  3.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     78
                   C30 -C31 -C32 -C33    73.00  3.00   1.555   1.555   1.555   1.555


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 18 Alert Level C = Please check