#
# WEBSUBMISSION for the ICDD from 192.168.0.114
#

data_AUDIT

_audit_contact_author_email   jstxwangqing@163.com
_audit_contact_author_name   'Qing Wang'
_audit_creation_date   '061115:145243'
_audit_creation_method   'ICDD WEB SUBMISSION: 1.0'
data_PUBL

_publ_requested_category   SC
_publ_CONTACT_AUTHOR_name   'Qing Wang'
_publ_CONTACT_AUTHOR_address   'College of Chemical Engineering, Sichuan University, Chengdu 610065, China'
_publ_CONTACT_AUTHOR_email   lihuilab@sina.com
#
# null
#

loop_
      _publ_author_name
      _publ_author_address
'Bing Tang'   'College of Chemical Engineering, Sichuan University, Chengdu 610065, China'   
'Peixiao Tang'   'College of Chemical Engineering, Sichuan University, Chengdu 610065, China'   
'Jiawei He'   'College of Chemical Engineering, Sichuan University, Chengdu 610065, China'   
'Hui Li'   'College of Chemical Engineering, Sichuan University, Chengdu 610065, China'   

_publ_section_keywords
;
3-(4-Morpholinyl)-1-(4-nitrophenyl)-5,6-dihydro-2(1H)-pyridinone, Pharmaceutical 
Intermediate, anticoagulant, Apixaban
;
_publ_section_abstract
;
3-(4-Morpholinyl)-1-(4-nitrophenyl)-5,6-dihydro-2(1H)-pyridinone is an intermediate 
in the synthesis of the anticoagulant, Apixaban. The sample was prepared using 3,3-
Dichloro-1-(4-nitrophenyl)-2-piperidinone and was recrystallized in ethanol and 
dried. The sample was then ground into powder (HPLC ¡Ý98%, ¦Ñ =1.371 g cm?3, Tmelt 
= 166-168 ¡ãC) and mounted on a flat zero background plate. X-ray powder diffraction 
measurement was performed at room temperature using an X¡¯Pert PRO diffractometer 
(PANalytical Co., Ltd., Netherlands) with a PIXcel 1D detector and Cu K¦Á radiation 
(generator setting: 40 kV and 40 mA). The diffraction data were collected over the 
angular range from 4 to 50¡ã 2¦È with a step size of 0.01313¡ã 2¦È and a counting time 
of 30 ms/step. The software package Material Studio 8.0 (Accelrys Co., Ltd. USA) 
was used to process the data in the Analytical & Testing Center (Sichuan University, 
China). The X-ray powder diffraction pattern was pre-treated by subtracting the 
background, smoothing, and stripping off the K¦Á2 component. Automatic indexing results 
were obtained by DICVOL91 method. The following figures of merit were achieved: 
F20 = 36.0 (0.0103, 54) and M20 = 19.1. The preliminary cell from indexing was refined 
using the Pawley method. Pawley refinement results confirmed that the sample crystallizes 
in the monoclinic space group P21, with a = 7.112(1) ?, b = 33.360(2) ?, c = 6.265(1) 
?, ¦Á = 90¡ã, ¦Â = 94.037(1)¡ã, ¦Ã = 90¡ã, V = 1483.08 ?3, Z = 4, ¦Ñcal = 1.358 g cm?3.
;

data_DATA

_icdd_publ_in_PowderDiffraction   1
#
# 
#

_chemical_name_systematic   3-(4-Morpholinyl)-1-(4-nitrophenyl)-5,6-dihydro-2(1H)-pyridinone
_chemical_name_common   ?
_chemical_name_mineral   ?
_chemical_name_pdf_zeolite   ?
_chemical_name_pdf_trademark   ?
#
# 
#

_chemical_formula_structural   C15H17N3O4
_chemical_formula_iupac   ?
_chemical_formula_moiety   ?
_chemical_formula_sum   ?
_chemical_formula_analytical   ?
_symmetry_cell_setting   MonoClinic
_symmetry_space_group_name_H-M   P21
_cell_length_a   7.112(1) 
_cell_length_b   33.360(2)
_cell_length_c   6.265(1)
_cell_angle_alpha   90
_cell_angle_beta   94.037(1)
_cell_angle_gamma   90
_cell_formula_units_Z   4
#
# 
#

_pd_prep_conditions
;
The sample was prepared using 3,3-Dichloro-1-(4-nitrophenyl)-2-piperidinone and was 
recrystallized in ethanol and dried.
;
_diffrn_ambient_temperature   297.15

#
# 
#

_diffrn_radiation_probe   x-ray

#
# 
#

loop_
_diffrn_radiation_wavelength_id
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
1 1.54056 1.0 CuKa1


_pd_meas_2theta_range_min   4.00656514
_pd_meas_2theta_range_max   49.98881507
_pd_meas_2theta_range_inc   0.013126534

#
# PowderData
#

loop_
      _pd_meas_2theta_scan
      _pd_meas_counts_total
      _icdd_PDF_NOTES
4.00656514   636   .   
4.019695423   579   .   
4.032825705   573   .   
4.045955988   640   .   
4.059086271   653   .   
4.072216553   634   .   
4.085346836   620   .   
4.098477119   649   .   
4.111607401   622   .   
4.124737684   625   .   
4.137867967   644   .   
4.150998249   574   .   
4.164128532   628   .   
4.177258815   691   .   
4.190389097   658   .   
4.20351938   653   .   
4.216649663   661   .   
4.229779945   723   .   
4.242910228   677   .   
4.256040511   725   .   
4.269170794   689   .   
4.282301076   676   .   
4.295431359   658   .   
4.308561642   697   .   
4.321691924   691   .   
4.334822207   694   .   
4.34795249   706   .   
4.361082772   727   .   
4.374213055   719   .   
4.387343338   740   .   
4.40047362   715   .   
4.413603903   727   .   
4.426734186   718   .   
4.439864468   735   .   
4.452994751   747   .   
4.466125034   765   .   
4.479255316   781   .   
4.492385599   779   .   
4.505515882   868   .   
4.518646164   794   .   
4.531776447   851   .   
4.54490673   858   .   
4.558037012   845   .   
4.571167295   810   .   
4.584297578   869   .   
4.59742786   886   .   
4.610558143   988   .   
4.623688426   972   .   
4.636818708   949   .   
4.649948991   997   .   
4.663079274   1004   .   
4.676209556   983   .   
4.689339839   1088   .   
4.702470122   1169   .   
4.715600404   1079   .   
4.728730687   1068   .   
4.74186097   1184   .   
4.754991253   1204   .   
4.768121535   1196   .   
4.781251818   1236   .   
4.794382101   1324   .   
4.807512383   1248   .   
4.820642666   1346   .   
4.833772949   1370   .   
4.846903231   1418   .   
4.860033514   1494   .   
4.873163797   1545   .   
4.886294079   1510   .   
4.899424362   1556   .   
4.912554645   1688   .   
4.925684927   1741   .   
4.93881521   1783   .   
4.951945493   1935   .   
4.965075775   1981   .   
4.978206058   2064   .   
4.991336341   2160   .   
5.004466623   2201   .   
5.017596906   2406   .   
5.030727189   2597   .   
5.043857471   2590   .   
5.056987754   2702   .   
5.070118037   2889   .   
5.083248319   3035   .   
5.096378602   3384   .   
5.109508885   3636   .   
5.122639167   3866   .   
5.13576945   4103   .   
5.148899733   4392   .   
5.162030015   4856   .   
5.175160298   5251   .   
5.188290581   5845   .   
5.201420863   6458   .   
5.214551146   7133   .   
5.227681429   7868   .   
5.240811712   8892   .   
5.253941994   9991   .   
5.267072277   11531   .   
5.28020256   13379   .   
5.293332842   15408   .   
5.306463125   17442   .   
5.319593408   17849   .   
5.33272369   13406   .   
5.345853973   7123   .   
5.358984256   3233   .   
5.372114538   1945   .   
5.385244821   1382   .   
5.398375104   1169   .   
5.411505386   1015   .   
5.424635669   1014   .   
5.437765952   925   .   
5.450896234   939   .   
5.464026517   888   .   
5.4771568   863   .   
5.490287082   939   .   
5.503417365   902   .   
5.516547648   872   .   
5.52967793   869   .   
5.542808213   819   .   
5.555938496   823   .   
5.569068778   864   .   
5.582199061   868   .   
5.595329344   843   .   
5.608459626   864   .   
5.621589909   850   .   
5.634720192   773   .   
5.647850474   795   .   
5.660980757   842   .   
5.67411104   837   .   
5.687241322   797   .   
5.700371605   794   .   
5.713501888   795   .   
5.726632171   831   .   
5.739762453   817   .   
5.752892736   819   .   
5.766023019   827   .   
5.779153301   804   .   
5.792283584   792   .   
5.805413867   798   .   
5.818544149   815   .   
5.831674432   786   .   
5.844804715   801   .   
5.857934997   770   .   
5.87106528   808   .   
5.884195563   753   .   
5.897325845   773   .   
5.910456128   808   .   
5.923586411   779   .   
5.936716693   782   .   
5.949846976   793   .   
5.962977259   813   .   
5.976107541   743   .   
5.989237824   738   .   
6.002368107   786   .   
6.015498389   775   .   
6.028628672   807   .   
6.041758955   784   .   
6.054889237   770   .   
6.06801952   756   .   
6.081149803   752   .   
6.094280085   777   .   
6.107410368   782   .   
6.120540651   702   .   
6.133670933   719   .   
6.146801216   820   .   
6.159931499   750   .   
6.173061781   775   .   
6.186192064   812   .   
6.199322347   750   .   
6.21245263   824   .   
6.225582912   785   .   
6.238713195   797   .   
6.251843478   789   .   
6.26497376   756   .   
6.278104043   787   .   
6.291234326   763   .   
6.304364608   783   .   
6.317494891   777   .   
6.330625174   807   .   
6.343755456   809   .   
6.356885739   765   .   
6.370016022   761   .   
6.383146304   767   .   
6.396276587   789   .   
6.40940687   789   .   
6.422537152   825   .   
6.435667435   798   .   
6.448797718   755   .   
6.461928   806   .   
6.475058283   786   .   
6.488188566   776   .   
6.501318848   812   .   
6.514449131   792   .   
6.527579414   802   .   
6.540709696   744   .   
6.553839979   771   .   
6.566970262   784   .   
6.580100544   790   .   
6.593230827   794   .   
6.60636111   827   .   
6.619491392   761   .   
6.632621675   767   .   
6.645751958   805   .   
6.65888224   819   .   
6.672012523   808   .   
6.685142806   820   .   
6.698273089   796   .   
6.711403371   845   .   
6.724533654   793   .   
6.737663937   800   .   
6.750794219   761   .   
6.763924502   799   .   
6.777054785   754   .   
6.790185067   778   .   
6.80331535   828   .   
6.816445633   820   .   
6.829575915   809   .   
6.842706198   760   .   
6.855836481   795   .   
6.868966763   751   .   
6.882097046   785   .   
6.895227329   860   .   
6.908357611   805   .   
6.921487894   783   .   
6.934618177   792   .   
6.947748459   839   .   
6.960878742   783   .   
6.974009025   810   .   
6.987139307   779   .   
7.00026959   831   .   
7.013399873   786   .   
7.026530155   773   .   
7.039660438   779   .   
7.052790721   825   .   
7.065921003   791   .   
7.079051286   836   .   
7.092181569   825   .   
7.105311851   779   .   
7.118442134   831   .   
7.131572417   833   .   
7.144702699   782   .   
7.157832982   798   .   
7.170963265   782   .   
7.184093547   820   .   
7.19722383   766   .   
7.210354113   839   .   
7.223484396   836   .   
7.236614678   833   .   
7.249744961   808   .   
7.262875244   812   .   
7.276005526   873   .   
7.289135809   811   .   
7.302266092   817   .   
7.315396374   802   .   
7.328526657   833   .   
7.34165694   838   .   
7.354787222   777   .   
7.367917505   814   .   
7.381047788   781   .   
7.39417807   819   .   
7.407308353   794   .   
7.420438636   754   .   
7.433568918   765   .   
7.446699201   783   .   
7.459829484   780   .   
7.472959766   840   .   
7.486090049   747   .   
7.499220332   814   .   
7.512350614   812   .   
7.525480897   724   .   
7.53861118   811   .   
7.551741462   781   .   
7.564871745   763   .   
7.578002028   815   .   
7.59113231   784   .   
7.604262593   743   .   
7.617392876   766   .   
7.630523158   760   .   
7.643653441   728   .   
7.656783724   683   .   
7.669914006   697   .   
7.683044289   727   .   
7.696174572   789   .   
7.709304855   750   .   
7.722435137   791   .   
7.73556542   750   .   
7.748695703   748   .   
7.761825985   764   .   
7.774956268   783   .   
7.788086551   734   .   
7.801216833   723   .   
7.814347116   796   .   
7.827477399   744   .   
7.840607681   723   .   
7.853737964   728   .   
7.866868247   772   .   
7.879998529   775   .   
7.893128812   797   .   
7.906259095   714   .   
7.919389377   736   .   
7.93251966   805   .   
7.945649943   755   .   
7.958780225   788   .   
7.971910508   738   .   
7.985040791   748   .   
7.998171073   758   .   
8.011301356   796   .   
8.024431639   738   .   
8.037561921   732   .   
8.050692204   771   .   
8.063822487   726   .   
8.076952769   721   .   
8.090083052   750   .   
8.103213335   788   .   
8.116343617   749   .   
8.1294739   700   .   
8.142604183   725   .   
8.155734465   738   .   
8.168864748   745   .   
8.181995031   740   .   
8.195125314   718   .   
8.208255596   787   .   
8.221385879   708   .   
8.234516162   743   .   
8.247646444   708   .   
8.260776727   711   .   
8.27390701   715   .   
8.287037292   712   .   
8.300167575   698   .   
8.313297858   716   .   
8.32642814   778   .   
8.339558423   746   .   
8.352688706   727   .   
8.365818988   696   .   
8.378949271   723   .   
8.392079554   730   .   
8.405209836   719   .   
8.418340119   721   .   
8.431470402   685   .   
8.444600684   706   .   
8.457730967   813   .   
8.47086125   786   .   
8.483991532   752   .   
8.497121815   692   .   
8.510252098   772   .   
8.52338238   745   .   
8.536512663   765   .   
8.549642946   700   .   
8.562773228   757   .   
8.575903511   724   .   
8.589033794   758   .   
8.602164076   725   .   
8.615294359   800   .   
8.628424642   724   .   
8.641554924   756   .   
8.654685207   720   .   
8.66781549   770   .   
8.680945773   717   .   
8.694076055   753   .   
8.707206338   754   .   
8.720336621   720   .   
8.733466903   698   .   
8.746597186   742   .   
8.759727469   729   .   
8.772857751   694   .   
8.785988034   719   .   
8.799118317   763   .   
8.812248599   765   .   
8.825378882   743   .   
8.838509165   693   .   
8.851639447   700   .   
8.86476973   724   .   
8.877900013   773   .   
8.891030295   785   .   
8.904160578   743   .   
8.917290861   760   .   
8.930421143   716   .   
8.943551426   711   .   
8.956681709   707   .   
8.969811991   740   .   
8.982942274   741   .   
8.996072557   747   .   
9.009202839   721   .   
9.022333122   724   .   
9.035463405   741   .   
9.048593687   741   .   
9.06172397   711   .   
9.074854253   717   .   
9.087984535   725   .   
9.101114818   718   .   
9.114245101   769   .   
9.127375383   707   .   
9.140505666   703   .   
9.153635949   668   .   
9.166766232   713   .   
9.179896514   766   .   
9.193026797   723   .   
9.20615708   686   .   
9.219287362   680   .   
9.232417645   696   .   
9.245547928   719   .   
9.25867821   721   .   
9.271808493   687   .   
9.284938776   670   .   
9.298069058   730   .   
9.311199341   673   .   
9.324329624   726   .   
9.337459906   697   .   
9.350590189   745   .   
9.363720472   728   .   
9.376850754   760   .   
9.389981037   716   .   
9.40311132   703   .   
9.416241602   704   .   
9.429371885   738   .   
9.442502168   665   .   
9.45563245   730   .   
9.468762733   689   .   
9.481893016   703   .   
9.495023298   730   .   
9.508153581   739   .   
9.521283864   729   .   
9.534414146   723   .   
9.547544429   764   .   
9.560674712   729   .   
9.573804994   688   .   
9.586935277   701   .   
9.60006556   675   .   
9.613195842   692   .   
9.626326125   772   .   
9.639456408   720   .   
9.652586691   754   .   
9.665716973   702   .   
9.678847256   734   .   
9.691977539   715   .   
9.705107821   684   .   
9.718238104   729   .   
9.731368387   700   .   
9.744498669   745   .   
9.757628952   704   .   
9.770759235   682   .   
9.783889517   714   .   
9.7970198   695   .   
9.810150083   706   .   
9.823280365   694   .   
9.836410648   699   .   
9.849540931   717   .   
9.862671213   684   .   
9.875801496   741   .   
9.888931779   709   .   
9.902062061   681   .   
9.915192344   680   .   
9.928322627   708   .   
9.941452909   682   .   
9.954583192   674   .   
9.967713475   671   .   
9.980843757   755   .   
9.99397404   721   .   
10.00710432   704   .   
10.02023461   729   .   
10.03336489   705   .   
10.04649517   700   .   
10.05962545   686   .   
10.07275574   693   .   
10.08588602   737   .   
10.0990163   742   .   
10.11214658   764   .   
10.12527687   767   .   
10.13840715   699   .   
10.15153743   712   .   
10.16466772   771   .   
10.177798   745   .   
10.19092828   744   .   
10.20405856   797   .   
10.21718885   790   .   
10.23031913   777   .   
10.24344941   791   .   
10.25657969   824   .   
10.26970998   916   .   
10.28284026   873   .   
10.29597054   850   .   
10.30910082   884   .   
10.32223111   878   .   
10.33536139   883   .   
10.34849167   968   .   
10.36162196   1056   .   
10.37475224   1044   .   
10.38788252   1071   .   
10.4010128   1136   .   
10.41414309   1156   .   
10.42727337   1243   .   
10.44040365   1349   .   
10.45353393   1380   .   
10.46666422   1406   .   
10.4797945   1498   .   
10.49292478   1702   .   
10.50605506   1705   .   
10.51918535   1897   .   
10.53231563   1967   .   
10.54544591   2064   .   
10.5585762   2249   .   
10.57170648   2377   .   
10.58483676   2601   .   
10.59796704   2640   .   
10.61109733   3003   .   
10.62422761   3061   .   
10.63735789   2455   .   
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44.51348719   333   .   
44.52661748   359   .   
44.53974776   372   .   
44.55287804   328   .   
44.56600833   349   .   
44.57913861   369   .   
44.59226889   367   .   
44.60539917   325   .   
44.61852946   327   .   
44.63165974   371   .   
44.64479002   357   .   
44.6579203   357   .   
44.67105059   356   .   
44.68418087   391   .   
44.69731115   377   .   
44.71044143   363   .   
44.72357172   359   .   
44.736702   380   .   
44.74983228   378   .   
44.76296257   359   .   
44.77609285   400   .   
44.78922313   390   .   
44.80235341   401   .   
44.8154837   388   .   
44.82861398   358   .   
44.84174426   373   .   
44.85487454   384   .   
44.86800483   345   .   
44.88113511   361   .   
44.89426539   388   .   
44.90739568   391   .   
44.92052596   350   .   
44.93365624   386   .   
44.94678652   371   .   
44.95991681   372   .   
44.97304709   370   .   
44.98617737   382   .   
44.99930765   309   .   
45.01243794   384   .   
45.02556822   331   .   
45.0386985   341   .   
45.05182878   324   .   
45.06495907   302   .   
45.07808935   347   .   
45.09121963   376   .   
45.10434992   357   .   
45.1174802   355   .   
45.13061048   368   .   
45.14374076   383   .   
45.15687105   378   .   
45.17000133   365   .   
45.18313161   358   .   
45.19626189   376   .   
45.20939218   370   .   
45.22252246   387   .   
45.23565274   422   .   
45.24878302   368   .   
45.26191331   393   .   
45.27504359   398   .   
45.28817387   420   .   
45.30130416   412   .   
45.31443444   435   .   
45.32756472   399   .   
45.340695   447   .   
45.35382529   447   .   
45.36695557   442   .   
45.38008585   431   .   
45.39321613   417   .   
45.40634642   420   .   
45.4194767   424   .   
45.43260698   452   .   
45.44573726   395   .   
45.45886755   409   .   
45.47199783   388   .   
45.48512811   362   .   
45.4982584   357   .   
45.51138868   348   .   
45.52451896   375   .   
45.53764924   334   .   
45.55077953   352   .   
45.56390981   370   .   
45.57704009   339   .   
45.59017037   324   .   
45.60330066   365   .   
45.61643094   349   .   
45.62956122   351   .   
45.6426915   362   .   
45.65582179   358   .   
45.66895207   386   .   
45.68208235   405   .   
45.69521264   368   .   
45.70834292   374   .   
45.7214732   381   .   
45.73460348   372   .   
45.74773377   399   .   
45.76086405   394   .   
45.77399433   385   .   
45.78712461   402   .   
45.8002549   437   .   
45.81338518   464   .   
45.82651546   400   .   
45.83964575   413   .   
45.85277603   438   .   
45.86590631   424   .   
45.87903659   471   .   
45.89216688   437   .   
45.90529716   433   .   
45.91842744   387   .   
45.93155772   381   .   
45.94468801   396   .   
45.95781829   385   .   
45.97094857   365   .   
45.98407885   388   .   
45.99720914   391   .   
46.01033942   425   .   
46.0234697   367   .   
46.03659999   368   .   
46.04973027   368   .   
46.06286055   405   .   
46.07599083   381   .   
46.08912112   376   .   
46.1022514   382   .   
46.11538168   361   .   
46.12851196   368   .   
46.14164225   353   .   
46.15477253   379   .   
46.16790281   367   .   
46.18103309   366   .   
46.19416338   389   .   
46.20729366   381   .   
46.22042394   385   .   
46.23355423   382   .   
46.24668451   351   .   
46.25981479   361   .   
46.27294507   389   .   
46.28607536   420   .   
46.29920564   391   .   
46.31233592   371   .   
46.3254662   350   .   
46.33859649   356   .   
46.35172677   372   .   
46.36485705   359   .   
46.37798733   336   .   
46.39111762   326   .   
46.4042479   302   .   
46.41737818   327   .   
46.43050847   304   .   
46.44363875   312   .   
46.45676903   297   .   
46.46989931   327   .   
46.4830296   307   .   
46.49615988   321   .   
46.50929016   345   .   
46.52242044   328   .   
46.53555073   300   .   
46.54868101   280   .   
46.56181129   314   .   
46.57494157   329   .   
46.58807186   326   .   
46.60120214   324   .   
46.61433242   297   .   
46.62746271   322   .   
46.64059299   324   .   
46.65372327   295   .   
46.66685355   291   .   
46.67998384   291   .   
46.69311412   279   .   
46.7062444   302   .   
46.71937468   303   .   
46.73250497   284   .   
46.74563525   344   .   
46.75876553   306   .   
46.77189581   280   .   
46.7850261   306   .   
46.79815638   282   .   
46.81128666   298   .   
46.82441695   309   .   
46.83754723   257   .   
46.85067751   280   .   
46.86380779   296   .   
46.87693808   294   .   
46.89006836   301   .   
46.90319864   300   .   
46.91632892   318   .   
46.92945921   307   .   
46.94258949   266   .   
46.95571977   308   .   
46.96885006   291   .   
46.98198034   311   .   
46.99511062   324   .   
47.0082409   327   .   
47.02137119   317   .   
47.03450147   335   .   
47.04763175   336   .   
47.06076203   330   .   
47.07389232   343   .   
47.0870226   322   .   
47.10015288   332   .   
47.11328316   310   .   
47.12641345   347   .   
47.13954373   325   .   
47.15267401   318   .   
47.1658043   322   .   
47.17893458   318   .   
47.19206486   315   .   
47.20519514   342   .   
47.21832543   323   .   
47.23145571   350   .   
47.24458599   301   .   
47.25771627   340   .   
47.27084656   376   .   
47.28397684   318   .   
47.29710712   336   .   
47.3102374   362   .   
47.32336769   331   .   
47.33649797   345   .   
47.34962825   347   .   
47.36275854   345   .   
47.37588882   355   .   
47.3890191   360   .   
47.40214938   335   .   
47.41527967   336   .   
47.42840995   351   .   
47.44154023   370   .   
47.45467051   333   .   
47.4678008   362   .   
47.48093108   374   .   
47.49406136   342   .   
47.50719164   341   .   
47.52032193   325   .   
47.53345221   339   .   
47.54658249   354   .   
47.55971278   388   .   
47.57284306   365   .   
47.58597334   339   .   
47.59910362   316   .   
47.61223391   334   .   
47.62536419   345   .   
47.63849447   357   .   
47.65162475   342   .   
47.66475504   344   .   
47.67788532   325   .   
47.6910156   324   .   
47.70414588   358   .   
47.71727617   350   .   
47.73040645   366   .   
47.74353673   348   .   
47.75666702   342   .   
47.7697973   310   .   
47.78292758   364   .   
47.79605786   359   .   
47.80918815   345   .   
47.82231843   345   .   
47.83544871   350   .   
47.84857899   357   .   
47.86170928   377   .   
47.87483956   329   .   
47.88796984   342   .   
47.90110013   349   .   
47.91423041   320   .   
47.92736069   359   .   
47.94049097   326   .   
47.95362126   355   .   
47.96675154   350   .   
47.97988182   358   .   
47.9930121   365   .   
48.00614239   384   .   
48.01927267   368   .   
48.03240295   343   .   
48.04553323   375   .   
48.05866352   395   .   
48.0717938   356   .   
48.08492408   363   .   
48.09805437   333   .   
48.11118465   381   .   
48.12431493   362   .   
48.13744521   367   .   
48.1505755   356   .   
48.16370578   366   .   
48.17683606   335   .   
48.18996634   341   .   
48.20309663   336   .   
48.21622691   314   .   
48.22935719   346   .   
48.24248747   355   .   
48.25561776   329   .   
48.26874804   307   .   
48.28187832   311   .   
48.29500861   327   .   
48.30813889   321   .   
48.32126917   302   .   
48.33439945   291   .   
48.34752974   286   .   
48.36066002   295   .   
48.3737903   264   .   
48.38692058   323   .   
48.40005087   278   .   
48.41318115   303   .   
48.42631143   275   .   
48.43944171   299   .   
48.452572   286   .   
48.46570228   296   .   
48.47883256   330   .   
48.49196285   336   .   
48.50509313   294   .   
48.51822341   307   .   
48.53135369   299   .   
48.54448398   280   .   
48.55761426   297   .   
48.57074454   289   .   
48.58387482   296   .   
48.59700511   351   .   
48.61013539   310   .   
48.62326567   287   .   
48.63639595   304   .   
48.64952624   291   .   
48.66265652   311   .   
48.6757868   341   .   
48.68891709   341   .   
48.70204737   327   .   
48.71517765   321   .   
48.72830793   315   .   
48.74143822   301   .   
48.7545685   342   .   
48.76769878   298   .   
48.78082906   312   .   
48.79395935   291   .   
48.80708963   306   .   
48.82021991   328   .   
48.8333502   330   .   
48.84648048   339   .   
48.85961076   337   .   
48.87274104   320   .   
48.88587133   305   .   
48.89900161   330   .   
48.91213189   274   .   
48.92526217   322   .   
48.93839246   335   .   
48.95152274   299   .   
48.96465302   351   .   
48.9777833   321   .   
48.99091359   311   .   
49.00404387   330   .   
49.01717415   346   .   
49.03030444   336   .   
49.04343472   323   .   
49.056565   370   .   
49.06969528   381   .   
49.08282557   355   .   
49.09595585   303   .   
49.10908613   356   .   
49.12221641   370   .   
49.1353467   403   .   
49.14847698   379   .   
49.16160726   393   .   
49.17473754   343   .   
49.18786783   342   .   
49.20099811   308   .   
49.21412839   293   .   
49.22725868   307   .   
49.24038896   325   .   
49.25351924   304   .   
49.26664952   336   .   
49.27977981   332   .   
49.29291009   299   .   
49.30604037   286   .   
49.31917065   286   .   
49.33230094   295   .   
49.34543122   278   .   
49.3585615   266   .   
49.37169178   274   .   
49.38482207   299   .   
49.39795235   269   .   
49.41108263   267   .   
49.42421292   271   .   
49.4373432   265   .   
49.45047348   293   .   
49.46360376   257   .   
49.47673405   269   .   
49.48986433   273   .   
49.50299461   270   .   
49.51612489   285   .   
49.52925518   279   .   
49.54238546   273   .   
49.55551574   294   .   
49.56864602   273   .   
49.58177631   278   .   
49.59490659   311   .   
49.60803687   229   .   
49.62116716   276   .   
49.63429744   231   .   
49.64742772   273   .   
49.660558   285   .   
49.67368829   272   .   
49.68681857   279   .   
49.69994885   285   .   
49.71307913   292   .   
49.72620942   249   .   
49.7393397   297   .   
49.75246998   317   .   
49.76560027   283   .   
49.77873055   274   .   
49.79186083   292   .   
49.80499111   303   .   
49.8181214   257   .   
49.83125168   286   .   
49.84438196   309   .   
49.85751224   333   .   
49.87064253   297   .   
49.88377281   331   .   
49.89690309   295   .   
49.91003337   318   .   
49.92316366   331   .   
49.93629394   319   .   
49.94942422   330   .   
49.96255451   344   .   
49.97568479   346   .   
49.98881507   330   .   


data_DILIST

loop_
_icdd_PDF_comment_type
_icdd_PDF_comment
D2  'Pawley'

#
# DILIST
#

loop_
      _pd_meas_2theta_scan
      _pd_peak_intensity
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _icdd_PDF_dilist_ied
5.3196   100   0   2   0   .   
10.6242   17   0   4   0   .   
13.5654   24   1   2   0   .   
14.1694   7   0   0   1   .   
14.4189   12   0   1   1   .   
14.8259   19   1   3   0   .   
15.1542   34   0   2   1   .   
15.9157   7   0   6   0   .   
16.2571   7   0   3   1   .   
16.3884   7   1   4   0   .   
17.7014   7   0   4   1   .   
18.2398   8   1   0   -1   .   
19.4609   10   0   5   1   .   
19.9205   11   1   3   -1   .   
20.2881   52   1   6   0   .   
21.3123   16   0   8   0   .   
22.3102   9   1   4   1   .   
22.599   6   1   5   -1   .   
23.4525   10   0   7   1   .   
23.7151   8   1   5   1   .   
24.306   5   1   6   -1   .   
24.713   4   1   8   0   .   
25.212   28   2   1   0   .   
25.317   27   1   6   1   .   
25.6453   6   0   8   1   .   
26.1442   4   1   7   -1   .   
26.328   4   2   3   0   .   
26.7088   4   0   10   0   .   
27.1027   4   1   9   0   .   
28.1794   13   1   8   -1   .   
28.4683   4   2   5   0   .   
28.5208   4   2   2   -1   .   
29.1511   7   2   3   -1   .   
29.5581   4   1   10   0   .   
29.8076   5   2   0   1   .   
29.847   5   2   6   0   .   
30.2934   4   2   2   1   .   
30.5297   4   1   1   -2   .   
30.8974   4   2   3   1   .   
31.0812   3   2   5   -1   .   
31.4357   3   2   7   0   .   
31.7115   4   2   4   1   .   
32.1973   6   0   12   0   .   
32.5124   4   1   2   2   .   
32.7356   4   2   5   1   .   
33.1295   3   2   8   0   .   
33.3002   4   1   5   -2   .   
33.9567   3   2   6   1   .   
37.5938   2   0   9   2   .   
37.8564   3M   2   3   -2   .   
37.8564   M   0   13   1   .   
38.4079   2   3   2   0   .   
38.6049   2   2   9   1   .   
38.9069   2   3   3   0   .   
39.0907   2   1   9   -2   .   
39.4058   3   2   5   -2   .   
39.5634   3   3   4   0   .   
39.826   3   2   1   2   .   
40.4694   3M   2   6   -2   .   
40.4694   M   0   14   1   .   
40.9027   2   1   10   -2   .   
41.4673   2   3   6   0   .   
41.848   3   3   1   1   .   
42.045   3   2   5   2   .   
42.3995   4   2   11   1   .   
42.5571   5   3   3   1   .   
43.056   3   2   8   -2   .   
43.1873   3   3   4   1   .   
43.3449   3   0   16   0   .   
44.2246   2   3   7   -1   .   
44.5397   2   2   9   -2   .   
44.7498   2   1   2   -3   .   
44.9599   2   3   6   1   .   
45.1963   2   1   3   -3   .   
45.3538   3   2   13   -1   .   
45.6821   2   0   13   2   .   
45.8528   2   0   16   1   .   
46.1548   2   2   10   -2   .   
48.0587   2   1   17   0   .   
48.492   2   2   10   2   .   
49.0697   2   2   0   -3   .