# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T11:00:58+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica, Section B') AND volume = 44 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"2107061","6.219","","6.193","","8.744","","90","","90","","90","","336.769","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Ba Pu O3","","- Ba O3 Pu -","- Ba O3 Pu -","- Ba4 O12 Pu4 -","4","0.5","","Christoph, G.G.; Larson, A.C.; Eller, P.G.; Purson, J.D.; Zahrt, J.D.; Rinehart, G.H.; Penneman, R.A.","Structure of barium plutonate by neutron powder diffraction","Acta Crystallographica B (39,1983-)","1988","44","","575","580","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107065","18.84","","3.787","","12.33","","90","","102.67","","90","","858.288","","","","","","","","","","","","","2","P 1 2/m 1","-P 2y","10","","W17 O47","","- O47 W17 -","- O47 W17 -","- O47 W17 -","1","0.25","","Dobson, M.M.; Tilley, R.J.D.","A new pseudo-binary tungsten oxide, W17 O47","Acta Crystallographica B (39,1983-)","1988","44","","474","480","","","","","","","","","","","","","","","","","","","","","","has coordinates","166142","2020-10-21","18:00:00",""
"2107166","7.5834","","8.1568","","7.6541","","90","","102.975","","90","","461.366","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K Ca (P O4) (H2 O)","","- Ca H2 K O5 P -","- Ca H2 K O5 P -","- Ca4 H8 K4 O20 P4 -","4","0.5","","Louer, M.; Louer, D.; Plevert, J.","Structure of K Ca P O4 H2 O from X-ray powder diffraction data","Acta Crystallographica B (39,1983-)","1988","44","","463","467","","","","","","","","","","","","","","","","","","","","","","has coordinates","194474","2020-10-21","18:00:00",""
"2107184","7.0259","","7.0259","","4.0797","","90","","90","","90","","201.387","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","K2 (Pd Cl4)","","- Cl4 K2 Pd -","- Cl4 K2 Pd -","- Cl4 K2 Pd -","1","0.0625","","Takazawa, H.; Ohba, S.; Saito, Y.","Electron-density distribution in crystals of dipotassium tetrachloropalladate(II) and dipotassium hexachloropalladate (IV), K2(PdCl4) and K2(PdCl6) at 120K","Acta Crystallographica B (39,1983-)","1988","44","","580","585","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107185","9.6374","","9.6374","","9.6374","","90","","90","","90","","895.117","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","K2 (Pd Cl6)","","- Cl6 K2 Pd -","- Cl6 K2 Pd -","- Cl24 K8 Pd4 -","4","0.0208333","","Takazawa, H.; Ohba, S.; Saito, Y.","Electron-density distribution in crystals of dipotassium tetrachloropalladate(II) and dipotassium hexachloropalladate (IV), K2(PdCl4) and K2(PdCl6) at 120K","Acta Crystallographica B (39,1983-)","1988","44","","580","585","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107191","7.1947","","4.4146","","5.0703","","90","","90.038","","90","","161.041","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Au Te2 -","- Au Te2 -","- Au2 Te4 -","2","0.25","","Schutte, W.J.; de Boer, J.L.","Valence fluctuations in the incommensurately modulated structure of calaverite Au Te2","Acta Crystallographica B (39,1983-)","1988","44","","486","494","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2108040","13.57","0.002","4.9","0.001","22.46","0.003","90","","91.67","0.01","90","","1492.8","0.4","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-(Piperazinium silicate)","","- C4 H12 N2 O13 Si6 -","- C4 H12 N2 O13 Si6 -","- C16 H48 N8 O52 Si24 -","4","0.5","","Andrews, S. J.; Papiz, M. Z.; McMeeking, R.; Blake, A. J.; Lowe, B. M.; Franklin, K. R.; Helliwell, J. R.; Harding, M. M.","Piperazine Silicate (EU 19): the Structure of a Very Small Crystal Determined with Synchrotron Radiation","Acta Crystallographica, Section B: Structural Science","1988","44","1","73","77","10.1107/s0108768187009820","","","","","","","","","","","","","","","","","","","","","has coordinates","200777","2020-10-21","18:00:00",""
"5910043","7.728","0.001","9.817","0.003","7.52","0.001","90","","100.5","","90","","561","0.2","","","97","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Cytosine monohydrate","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","AN0103","M. Eisenstein","Static deformation densities for cytosine and adenine","Acta Crystallographica Section B","1988","44","4","412","426","10.1107/S0108768188002356","","","","","","","0.0341","","","0.0341","","","","","","","","","","","has coordinates","177123","2020-10-21","18:00:00",""
"9007676","9.0338","","9.0338","","9.0338","","90","","90","","90","","737.244","","","","","","","","","","","","","6","I -4 3 m","I -4 2 3","217","","","","- Al1.5 H4 Na1.875 O6.125 S1.125 Si1.5 -","- Al1.5 H0.25 Na1.875 O6.125 S1.125 Si1.5 -","- Al6 H Na7.5 O24.5 S4.5 Si6 -","4","0.0833333","","Tarling, S. E.; Barnes, P.; Klinowski, J.","The structure and Si,Al distribution of the ultramarines Note: disordered synthetic counterpart to lazurite Note: occupancies changed to match formula","Acta Crystallographica, Section B","1988","44","2","128","135","10.1107/S0108768187011698","","","","","","","","","","","","","","","","","","","","","has coordinates","284046","2023-05-28","13:40:51",""
"9011244","18.421","","22.791","","10.912","","90","","90","","90","","4581.22","","","","","","","","","","","","Chia-Yi, Taiwan","3","F d d 2","F 2 -2d","43","","","Flagstaffite","- C10 H22 O3 -","- C10 H22 O3 -","- C160 H352 O48 -","16","1","","Marsh, E. R.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011245","13.635","","26.353","","6.089","","89.87","","90","","90","","2187.91","","","","153","","","","","","","","","2","F d d 2","F 2 -2d","43","","","","- C3 N -","- C3 H3.5 N -","- C96 H112 N32 -","32","2","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011246","11.419","","41.077","","6.626","","90","","90","","90","","3107.98","","","","","","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C7 H10 S2 -","- C7 H10 S2 -","- C112 H160 S32 -","16","1","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011247","16.05","","13.14","","16.631","","90","","108.1","","90","","3333.86","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H8 Ce N18 O19 -","- C11 H8 Ce N18 O19 -","- C44 H32 Ce4 N72 O76 -","4","0.5","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011248","31.276","","3.7818","","21.663","","90","","124.22","","90","","2118.72","","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C19 H9 -","- C19 H9 -","- C152 H72 -","8","2","","Marsh, R. E.; Herbstein, F. H.","More space group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011249","6.65","","6.671","","16.612","","90","","94.34","","90","","734.831","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- As2 O9 S2 -","- As2 O9 S2 -","- As8 O36 S8 -","4","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011250","14.287","","8.004","","11.95","","90","","125.33","","90","","1114.85","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- F7 Ho2 K -","- F7 Ho2 K -","- F56 Ho16 K8 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011251","24.28","","8.76","","14.03","","90","","108","","90","","2838.03","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C16 N O -","- C16 H25 N O -","- C128 H200 N8 O8 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011252","8.436","","9.594","","7.952","","90","","100.65","","90","","632.509","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- As3 Cd2 I -","- As3 Cd2 I -","- As12 Cd8 I4 -","4","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011253","10.31","","8.56","","15.55","","90","","90","","90","","1372.34","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","","","- C2 Br2 O Tl -","- C2 H4 Br2 O Tl -","- C16 H32 Br16 O8 Tl8 -","8","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011254","10.71","","9.047","","8.785","","111.25","","100.44","","86.6","","780.18","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C12 Cl3 Cr2 F2 N8 O14 -","- C12 Cl3 Cr2 F2 N8 O14 -","- C12 Cl3 Cr2 F2 N8 O14 -","1","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011255","18.038","","6.611","","7.42","","90","","90","","90","","884.829","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- C6 I S -","- C6 H13 I S -","- C24 H52 I4 S4 -","4","0.5","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011256","18.943","","11.318","","24.376","","90","","94.5","","90","","5210.03","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H2 N2 O5 -","- C24 H2 N2 O5 -","- C192 H16 N16 O40 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9011257","11.82","","13.333","","7.816","","90","","90","","90","","1231.77","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- Er2 F7 K -","- Er2 F7 K -","- Er16 F56 K8 -","8","1","","Marsh, R. E.; Herbstein, F. H.","More space-group changes","Acta Crystallographica, Section B: Structural Science","1988","44","1","77","88","10.1107/s0108768187009492","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011258","7.1947","","4.4146","","5.0703","","90","","90.038","","90","","161.041","","","","298","","","","","","","","Cripple Creek, Colorado","3","C 1 2/m 1","-C 2y","12","","","Calaverite","- Ag0.1 Au0.9 Te2 -","- Ag0.1 Au0.9 Te2 -","- Ag0.2 Au1.8 Te4 -","2","0.25","","Schutte, W. J.; de Boer, J. L.","Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 298 K","Acta Crystallographica, Section B","1988","44","5","486","494","10.1107/S0108768188007001","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011259","7.182","","4.402","","5.056","","90","","89.99","","90","","159.846","","","","100","","","","","","","","Cripple Creek, Colorado","3","C 1 2/m 1","-C 2y","12","","","Calaverite","- Ag0.1 Au0.9 Te2 -","- Ag0.1 Au0.9 Te2 -","- Ag0.2 Au1.8 Te4 -","2","0.25","","Schutte, W. J.; de Boer, J. L.","Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 100 K","Acta Crystallographica, Section B","1988","44","5","486","494","10.1107/S0108768188007001","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9015024","5.0858","","5.0858","","5.0858","","90","","90","","90","","131.546","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Tazheranite","- Mg0.125 O1.872 Zr0.875 -","- Mg0.125 O1.872 Zr0.875 -","- Mg0.5 O7.488 Zr3.5 -","4","0.0208333","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 3, O displaced along [111]","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015117","3.6055","","3.6055","","5.1797","","90","","90","","90","","67.334","","","","","","","","","","","","Synthetic","3","P 42/n m c","","","","","","- O0.984 Y0.065 Zr0.935 -","- O0.984 Y0.065 Zr0.935 -","- O3.936 Y0.26 Zr3.74 -","4","","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015434","5.0858","","5.0858","","5.0858","","90","","90","","90","","131.546","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Tazheranite","- Mg0.125 O1.872 Zr0.875 -","- Mg0.125 O1.872 Zr0.875 -","- Mg0.5 O7.488 Zr3.5 -","4","0.0208333","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 2, O displaced along [100]","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015643","5.0858","","5.0858","","5.0858","","90","","90","","90","","131.546","","","","","","","","","","","","Synthetic","3","F m -3 m","-F 4 2 3","225","","","Tazheranite","- Mg0.096 O1.904 Zr0.904 -","- Mg0.096 O1.904 Zr0.904 -","- Mg0.384 O7.616 Zr3.616 -","4","0.0208333","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 1, O atom not displaced","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9016714","5.1505","","5.2116","","5.3173","","90","","99.23","","90","","140.881","","","","","","","","","","","","Synthetic","2","P 1 21/c 1","-P 2ybc","14","","","Baddeleyite","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Howard, C. J.; Hill, R. J.; Reichert, B. E.","Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction","Acta Crystallographica, Section B","1988","44","2","116","120","10.1107/S0108768187010279","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:55",""