******************************************************* *** 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: 23:44:35.10 => PCR file code: tetra2 => DAT file code: tetra2 => 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: 4.5446 ==> RESULTS OF REFINEMENT: => No. of fitted parameters: 92 ------------------------------------------------------------------------------ => 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 0.07456( 50) 0.91677( 38) 0.50901( 34) 3.356( 0) 1.000( 0) Q3 -0.16219( 163) 1.09913( 169) 0.77897( 121) 3.356( 0) 1.000( 0) Q4 -0.22878( 195) 1.14664( 151) 0.84589( 122) 3.356( 0) 1.000( 0) Q5 0.03920( 183) 0.95347( 150) 0.70320( 113) 3.356( 0) 1.000( 0) Q6 -0.21624( 166) 0.83227( 139) 0.63927( 121) 3.356( 0) 1.000( 0) Q7 -0.15617( 212) 0.83689( 156) 0.94064( 131) 3.356( 0) 1.000( 0) Q8 -0.53816( 199) 0.62430( 180) 0.80423( 122) 3.356( 0) 1.000( 0) Q9 -0.01395( 195) 0.82145( 191) 0.82250( 154) 3.356( 0) 1.000( 0) Q10 -0.78747( 182) 1.14599( 173) 0.70339( 156) 3.356( 0) 1.000( 0) Q11 -0.27534( 230) 0.79166( 159) 1.01230( 152) 3.356( 0) 1.000( 0) Q12 -0.09119( 223) 0.76151( 154) 0.81689( 145) 3.356( 0) 1.000( 0) Q13 -0.55729( 197) 0.97329( 165) 0.65371( 135) 3.356( 0) 1.000( 0) Q14 -0.43218( 194) 0.69923( 147) 0.96690( 108) 3.356( 0) 1.000( 0) Q15 -0.15329( 191) 0.93050( 160) 0.86737( 121) 3.356( 0) 1.000( 0) Q18 -0.65271( 164) 0.73274( 148) 0.74244( 125) 3.356( 0) 1.000( 0) Q19 0.08829( 169) 0.80960( 145) 0.72642( 120) 3.356( 0) 1.000( 0) Q20 -0.12224( 197) 1.03168( 166) 0.65853( 117) 3.356( 0) 1.000( 0) Q24 -0.21157( 176) 1.00028( 185) 0.72753( 140) 3.356( 0) 1.000( 0) Q25 -0.79463( 154) 1.01955( 129) 0.83965( 111) 3.356( 0) 1.000( 0) Q27 -0.61261( 170) 1.02311( 184) 0.62155( 137) 3.356( 0) 1.000( 0) Q28 -0.34353( 165) 0.86106( 153) 1.01673( 124) 3.356( 0) 1.000( 0) Q30 -0.26734( 200) 0.73369( 162) 0.92897( 139) 3.356( 0) 1.000( 0) Q31 -0.40851( 156) 0.75237( 154) 0.75054( 133) 3.356( 0) 1.000( 0) Q32 -0.11339( 239) 0.82980( 194) 0.85626( 157) 3.356( 0) 1.000( 0) Q33 -0.24285( 172) 0.65432( 129) 0.62171( 108) 3.356( 0) 1.000( 0) Q35 -0.46901( 167) 0.88592( 139) 0.55686( 111) 3.356( 0) 1.000( 0) Q36 -0.29828( 217) 0.67138( 180) 0.80941( 148) 3.356( 0) 1.000( 0) Q38 -0.30643( 174) 1.26790( 140) 0.90122( 133) 3.356( 0) 1.000( 0) Q39 -0.61982( 183) 0.60618( 151) 0.74140( 122) 3.356( 0) 1.000( 0) Q42 -0.11731( 206) 0.95643( 160) 0.72578( 137) 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 : 0.000562075 0.000002073 => 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: 0.0026 0.0001 => Cos( theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS: => Cycle: 20 => MaxCycle: 20 => N-P+C: 7407 => Rp: 2.28 Rwp: 3.14 Rexp: 0.86 Chi2: 13.2 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 15.3 Rwp: 13.2 Rexp: 3.64 Chi2: 13.2 => Deviance: 0.985E+05 Dev* : 13.30 => DW-Stat.: 0.1000 DW-exp: 1.9532 => N-sigma of the GoF: 742.084 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS: => N-P+C: 7173 => Rp: 2.32 Rwp: 3.17 Rexp: 0.86 Chi2: 13.6 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 15.2 Rwp: 13.2 Rexp: 3.58 Chi2: 13.6 => Deviance: 0.983E+05 Dev* : 13.70 => DW-Stat.: 0.1002 DW-exp: 1.9529 => N-sigma of the GoF: 754.189 => Phase: 1 => Bragg R-factor: 10.1 Vol: 2220.330( 0.000) Fract(%): 0.00( 0.00) => Rf-factor= 13.8 ATZ: 0.000 Brindley: 1.0000 => Run finished at Date: 06/03/98 Time: 23:57:03.35