******************************************************* *** PROGRAM FULLPROF (Version 3.5 - Dec97-LLB JRC) *** ******************************************************* Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data Date: 06/03/98 Time: 22:27:20.54 => PCR file code: tetra => DAT file code: tetra => Title: Tetracycline Hydrochloride P212121 ==> CONDITIONS OF THIS RUN: => Global Refinement of X-ray powder diffraction data Bragg-Brentano or Debye-Scherrer geometry => The 5th default profile function was selected => Data supplied in free format => Wavelengths: 0.69200 0.69200 => Cos(Monochromator angle)= 0.0000 => Absorption correction (muR-eff): 0.0000 => Base of peaks: 2.0*HW* 6.00 ==> Angular range, step and number of points: 2Thmin: 2.1150 2Thmax: 40.0000 Step: 0.0050 No. of points: 7578 => Crystal Structure Refinement for phase: 1 => Scor: 5.9731 ==> RESULTS OF REFINEMENT: => No. of fitted parameters: 2 ------------------------------------------------------------------------------ => Phase No. 1 Tetracycline hydrochloride P 21 21 21 ------------------------------------------------------------------------------ => No. of reflections: 1307 ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. CL 0.07420( 0) 0.91797( 0) 0.50886( 0) 3.356( 0) 1.000( 0) Q3 -0.17817( 0) 1.11685( 0) 0.80648( 0) 3.356( 0) 1.000( 0) Q4 -0.27756( 0) 1.16319( 0) 0.84561( 0) 3.356( 0) 1.000( 0) Q5 -0.00964( 0) 0.93437( 0) 0.72141( 0) 3.356( 0) 1.000( 0) Q6 -0.23071( 0) 0.86127( 0) 0.62141( 0) 3.356( 0) 1.000( 0) Q7 -0.11003( 0) 0.80557( 0) 0.95942( 0) 3.356( 0) 1.000( 0) Q8 -0.53280( 0) 0.66492( 0) 0.81713( 0) 3.356( 0) 1.000( 0) Q9 -0.00539( 0) 0.79459( 0) 0.81265( 0) 3.356( 0) 1.000( 0) Q10 -0.71753( 0) 1.11514( 0) 0.73410( 0) 3.356( 0) 1.000( 0) Q11 -0.31125( 0) 0.77810( 0) 1.02624( 0) 3.356( 0) 1.000( 0) Q12 -0.12096( 0) 0.80113( 0) 0.81424( 0) 3.356( 0) 1.000( 0) Q13 -0.55587( 0) 0.93253( 0) 0.64422( 0) 3.356( 0) 1.000( 0) Q14 -0.42235( 0) 0.70260( 0) 0.93597( 0) 3.356( 0) 1.000( 0) Q15 -0.19244( 0) 0.93275( 0) 0.83215( 0) 3.356( 0) 1.000( 0) Q18 -0.66912( 0) 0.75982( 0) 0.76089( 0) 3.356( 0) 1.000( 0) Q19 0.07299( 0) 0.82383( 0) 0.68815( 0) 3.356( 0) 1.000( 0) Q20 -0.12248( 0) 1.00279( 0) 0.67072( 0) 3.356( 0) 1.000( 0) Q24 -0.18519( 0) 1.04682( 0) 0.70853( 0) 3.356( 0) 1.000( 0) Q25 -0.83406( 0) 1.01995( 0) 0.87378( 0) 3.356( 0) 1.000( 0) Q27 -0.60991( 0) 1.02955( 0) 0.65065( 0) 3.356( 0) 1.000( 0) Q28 -0.32851( 0) 0.87421( 0) 1.01441( 0) 3.356( 0) 1.000( 0) Q30 -0.23052( 0) 0.73451( 0) 0.93230( 0) 3.356( 0) 1.000( 0) Q31 -0.37623( 0) 0.73282( 0) 0.74113( 0) 3.356( 0) 1.000( 0) Q32 -0.13430( 0) 0.88240( 0) 0.89826( 0) 3.356( 0) 1.000( 0) Q33 -0.24124( 0) 0.65018( 0) 0.58306( 0) 3.356( 0) 1.000( 0) Q35 -0.46223( 0) 0.91922( 0) 0.58110( 0) 3.356( 0) 1.000( 0) Q36 -0.25537( 0) 0.66630( 0) 0.79799( 0) 3.356( 0) 1.000( 0) Q38 -0.29112( 0) 1.24073( 0) 0.90339( 0) 3.356( 0) 1.000( 0) Q39 -0.57832( 0) 0.61010( 0) 0.76484( 0) 3.356( 0) 1.000( 0) Q42 -0.07250( 0) 0.97903( 0) 0.74243( 0) 3.356( 0) 1.000( 0) ==> PROFILE PARAMETERS: => Cell parameters : 10.98041 0.00000 12.85240 0.00000 15.73312 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 => Overall scale factor : 0.000532770 0.000002469 => ETA(p-V) or M(P-VII) : 0.41420 0.00000 => Overall Tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.00600 0.00000 0.00531 0.00000 0.00250 0.00000 => Preferred orientation: 1.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : -0.00426 0.00000 -0.00327 0.00000 0.00000 0.00000 0.00000 0.00000 => X and Y parameters : 0.00000 0.00000 0.00000 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => Size parameters : 0.00000 0.00000 0.00000 0.00000 ==> GLOBAL PARAMETERS: => Zero-point: 0.0028 0.0002 => Cos( theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS: => Cycle: 10 => MaxCycle: 10 => N-P+C: 7497 => Rp: 4.88 Rwp: 8.56 Rexp: 0.87 Chi2: 97.1 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 32.7 Rwp: 36.0 Rexp: 3.66 Chi2: 97.1 => Deviance: 0.806E+06 Dev* : 107.6 => DW-Stat.: 0.0264 DW-exp: 1.9289 => N-sigma of the GoF: 5884.657 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS: => N-P+C: 7263 => Rp: 4.97 Rwp: 8.66 Rexp: 0.87 Chi2: 100. L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 32.6 Rwp: 36.0 Rexp: 3.60 Chi2: 100. => Deviance: 0.806E+06 Dev* : 111.0 => DW-Stat.: 0.0264 DW-exp: 1.9278 => N-sigma of the GoF: 5978.798 => Phase: 1 => Bragg R-factor: 28.5 Vol: 2220.330( 0.000) Fract(%): 0.00( 0.00) => Rf-factor= 17.6 ATZ: 0.000 Brindley: 1.0000 => Run finished at Date: 06/03/98 Time: 22:27:53.88