Acta Cryst. (2004). E60, m201-m203  [ doi:10.1107/S1600536804000959 ]

Bis[-4-(diphenylphosphino)but-3-ene-2-thiolato]bis[bis(⁵-cyclopentadienyl)zirconium(IV)] dichloromethane disolvate

E. Ortega, N. Pirio, P. Meunier and P. Richard

Online 23 January 2004

Key indicators

• Single-crystal X-ray study
• T = 110 K
• Mean (C-C) = 0.004 Å
• R factor = 0.038
• wR factor = 0.092
• Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of Tmax/Tmin expected RT(exp) is > 1.10
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.683     0.816
            RT(exp) =      1.195
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp)   =       1.19       
PLAT070_ALERT_1_C Duplicate or Troublesome Atomic Label on Input .         C2     
PLAT070_ALERT_1_C Duplicate or Troublesome Atomic Label on Input .         H2     
PLAT070_ALERT_1_C Duplicate or Troublesome Atomic Label on Input .         C3     
PLAT070_ALERT_1_C Duplicate or Troublesome Atomic Label on Input .         H3     
PLAT070_ALERT_1_C Duplicate or Troublesome Atomic Label on Input .         C4     
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc. 
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H25    ..  H41      =       1.84 Ang.  
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........        CT1     
                    ZR     CT1                                                  
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........        CT2     
                    ZR     CT2                                                  
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........        CT1     
                    CT1    ZR     CT2                                           
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........        CT1     
                    CT1    ZR     S                                             
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........        CT1     
                    CT1    ZR     S                                             
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........        CT1     
                    CT1    ZR     C1                                            
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........        CT2     
                    CT2    ZR     S                                             
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........        CT2     
                    CT2    ZR     S                                             
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........        CT2     
                    CT2    ZR     C1                                            
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          5       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      22.50 Deg.  
              C3   -S    -C3*     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      26.60 Deg.  
              C2   -C1   -C2*     1.555   1.555   1.555                         

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

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

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