# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T13:09:14+02:00
# 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 'Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)') AND volume = 1971 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
"1509468","6.995","","7.328","","10.118","","90","","90","","90","","518.642","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Ag (N O3)","","- Ag N O3 -","- Ag N O3 -","- Ag8 N8 O24 -","8","1","","Trotter, J.; Gibbons, C.S.","Crystal structure of exo-tricyclo(3.2.1.02,4)oct-6-ene-silver nitrate, and a refinement of the silver nitrate structure","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2058","2062","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1523702","47","","8.75","","9.56","","90","","90.95","","90","","3931.01","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","H2 Fe Ru3 (C O)13","","- C13 H2 Fe O13 Ru3 -","- C13 Fe O13 Ru3 -","- C104 Fe8 O104 Ru24 -","8","2","","Gilmore, C.J.; Woodward, P.","Crystal and molecular structure of H2 Fe Ru3 (C O)13 : a tetrahedral hydridocarbonyl of iron and ruthenium containing asymmetric carbon bridges","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","3453","3458","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527192","8.824","","8.824","","7.957","","90","","90","","90","","619.556","","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","Pa Br4","","- Br4 Pa -","- Br4 Pa -","- Br16 Pa4 -","4","0.125","","Brown, D.; Petcher, T.J.; Smith, A.J.","Crystal structure of protactinium tetrabromide","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","908","910","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527202","14.12","","12.99","","6.19","","90","","90","","90","","1135.36","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","N3 P3 Cl6","","- Cl6 N3 P3 -","- Cl6 N3 P3 -","- Cl24 N12 P12 -","4","0.5","","Bullen, G.J.","An improved determination of the crystal structure of hexachlorocyclo-triphosphazen(phosphonitrilic chloride)","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1450","1453","","","","","","","","","","","","","","","","","","","","","","has coordinates","148613","2020-10-21","18:00:00",""
"1527240","15.89","","7.34","","8.16","","90","","120.4","","90","","820.873","","","","","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","K3 (N (Ru Cl4 (H2 O))2)","","- Cl8 H4 K3 N O2 Ru2 -","- Cl8 H4 K3 N O2 Ru2 -","- Cl16 H8 K6 N2 O4 Ru4 -","2","0.25","","Ciechanowicz, M.; Skapski, A.C.","Crystal structure of potassium mue-nitrido-bis(aquotetrachlororuthenate(IV))","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1792","1794","","","","","","","","","","","","","","","","","","","","","","has coordinates","186594","2020-10-21","18:00:00",""
"1527248","6.325","","9.479","","6.33","","90.86","","81.66","","97.44","","372.336","","","","","","","","","","","","","4","P -1","-P 1","2","","Hg (Mn (C O)5)2","","- C10 Hg Mn2 O10 -","- C10 Hg Mn2 O10 -","- C10 Hg Mn2 O10 -","1","0.5","","Clegg, W.; Wheatley, P.J.","Crystal and molecular structure of mercuriobis(pentacarbonylmanganese), Hg (Mn (C O)5)2","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","3572","3574","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527254","7.572","","21.63","","6.671","","90","","118.89","","90","","956.618","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(Cl2 (Zr Cl3 (S O Cl2))2)","","- Cl12 O2 S2 Zr2 -","- Cl12 O2 S2 Zr2 -","- Cl24 O4 S4 Zr4 -","2","0.5","","Collins, R.F.; Brew, M.G.B.","Crystal and molecular structure of di-mue-chloro-bis(trichloro(thionylchloride)zirconium(IV))","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","3610","3613","","","","","","","","","","","","","","","","","","","","","","has coordinates","148710","2020-10-21","18:00:00",""
"1527255","7.17","","6.36","","9.07","","90","","90","","90","","413.603","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Na2 H P O3 (H2 O)5","","- H11 Na2 O8 P -","- H11 Na2 O8 P -","- H22 Na4 O16 P2 -","2","0.5","","Colton, R.H.; Henn, D.E.","Crystal structure of disodium orthophosphite pentahydrate","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1207","1209","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527329","7.26","","8.45","","10.77","","90","","90","","90","","660.707","","","","","","","","","","","","","5","P n a b","-P 2bc 2n","60","","K2 (F (S O4) (Mn F2))","","- F3 K2 Mn O4 S -","- F3 K2 Mn O4 S -","- F12 K8 Mn4 O16 S4 -","4","0.5","","Edwards, A.J.","Fluoride crystal structures. Part XVIII. Dipotassium catena-mue-fluorodifluoro-mue-sulfatomanganate(III)","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","3074","3076","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527366","7.66","","7.45","","6.29","","109.6","","105.9","","115.4","","266.107","","","","","","","","","","","","","5","P -1","-P 1","2","","K3 (Re O2 (C N)4)","","- C4 K3 N4 O2 Re -","- C4 K3 N4 O2 Re -","- C4 K3 N4 O2 Re -","1","0.5","","Fenn, R.H.; Graham, A.J.; Johnson, N.P.","Nitrido-, oxo-, and imidocomplexes. Part II. Crystal structure of potassium dioxotetracyanorhenate(V), K3 (Re O2 (C N)4, by neutron diffraction","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2880","2883","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527398","7.972","","8.352","","10.994","","119.4","","62.7","","109.8","","560.567","","","","","","","","","","","","","3","P -1","-P 1","2","","K2 (Mo4 O13)","","- K2 Mo4 O13 -","- K2 Mo4 O13 -","- K4 Mo8 O26 -","2","1","","Gatehouse, B.M.; Leverett, P.","Crystal structure of potassium tetramolybdate, K2 Mo4 O13, and its relationship to the structures of other univalent metal polymolybdates","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2107","2112","","","","","","","","","","","","","","","","","","","","","","has coordinates","148962","2020-10-21","18:00:00",""
"1527405","15.91","","8.399","","7.642","","90","","90","","121.09","","874.5","","","","","","","","","","","","","5","B 1 1 2/m","-B 2","12","","(N H4)3 (N (Ru Cl4 (H2 O))2)","","- Cl8 H16 N4 O2 Ru2 -","- Cl8 H16 N4 O2 Ru2 -","- Cl16 H32 N8 O4 Ru4 -","2","0.25","","Gee, R.J.D.; Powell, H.M.","The crystal and molecular structure of ammonium mue-nitrido-bis(aquotetrachlororuthenate(IV))","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1795","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","186594","2020-10-21","18:00:00",""
"1527435","11.54","","11.52","","5.95","","90","","90","","90","","790.998","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Cl Mn (C O)5","","- C5 Cl Mn O5 -","- C5 Cl Mn O5 -","- C20 Cl4 Mn4 O20 -","4","0.5","","Greene, P.T.; Bryan, R.F.","Crystal and molecular structure of chloropentacarbonylmanganese","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1559","1562","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527563","10.459","","8.753","","10.459","","90","","90","","90","","957.497","","","","","","","","","","","","","5","C m c m","-C 2c 2","63","","(Co (N O) (N H3)5) Cl2","","- Cl2 Co H12 N6 O -","- Cl2 Co H12 N6 O -","- Cl8 Co4 H48 N24 O4 -","4","0.25","","Ibers, J.A.; Pratt, C.S.; Coyle, B.A.","Redetermination of the structure of nitrosylpentaamminecobalt(III) dichloride","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2146","2151","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527628","12.516","","37.14","","3.922","","90","","90","","90","","1823.12","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Bi3 Nb17 O47","","- Bi2.76 Nb17 O47 -","- Bi2.76 Nb17 O47 -","- Bi5.52 Nb34 O94 -","2","0.5","","Keve, E.T.; Skapski, A.C.","Bi3 Nb17 O47: A potentially ferroelectric crystal structure of the tungsten bronze type","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1280","1286","","","","","","","","","","","","","","","","","","","","","","has coordinates","149300","2020-10-21","18:00:00",""
"1527836","5.53","","9.91","","12.59","","90","","99.5","","90","","680.499","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Os F5","","- F5 Os -","- F5 Os -","- F40 Os8 -","8","2","","Mitchell, S.J.; Holloway, J.H.","Preparation and Crystal Structure of Osmium Pentafluoride","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2789","2794","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527924","12.79","","11.19","","6.66","","90","","90","","90","","953.18","","","","","","","","","","","","","2","P n 21 a","P -2ac -2n","33","","","","- P4 Se5 -","- P4 Se5 -","- P16 Se20 -","4","1","","Penney, G.J.; Sheldrick, G.M.","Crystal and molecular structure of tetraphosphorus pentaselenide","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","245","248","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1528184","11.85","","7.67","","11.87","","90","","113.5","","90","","989.378","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","(N H4)2 (Sb Cl5)","","- Cl5 H8 N2 Sb -","- Cl5 H8 N2 Sb -","- Cl20 H32 N8 Sb4 -","4","0.5","","Webster, M.; Keats, S.","Redetermination of the crystal structure of (N H4)2 (Sb Cl5)","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","298","299","","","","","","","","","","","","","","","","","","","","","","has coordinates","186594","2020-10-21","18:00:00",""
"1533113","6.92","","8.15","","5.51","","90","","95","","90","","309.57","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","As Sb F8","","- As F8 Sb -","- As F8 Sb -","- As2 F16 Sb2 -","2","0.5","","Edwards, A.J.; Sills, R.J.C.","Fluoride Crystal Structures. Part XV. Arsenic Trifluoride Antimony Pentafluoride","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","942","945","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533114","13.58","","7.71","","14.33","","90","","93.7","","90","","1497.25","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Br2 Sb3 F16","","- Br2 F16 Sb3 -","- Br2 F16 Sb3 -","- Br8 F64 Sb12 -","4","0.5","","Edwards, A.J.; Jones, G.R.","Fluoride Crystal Structures. Part XVI. Dibromine Hexadecafluorotriantimonate(V), (Br2)(+) (Sb3 F16)(-)","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2318","2320","","","","","","","","","","","","","","","","","","","","","","has coordinates","159216","2020-10-21","18:00:00",""
"1535934","6.04","","8.2","","5.94","","90","","96.5","","90","","292.305","","","","","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","K2 (Mn F5) (H2 O)","","- F5 H2 K2 Mn O -","- F5 K2 Mn O -","- F10 K4 Mn2 O2 -","2","0.5","","Edwards, A.J.","Fluoride crystal structures. Part XVII. Dipotassium pentafluoromanganate(III) hydrate","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2653","2655","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536061","22.379","","22.379","","22.379","","90","","90","","90","","11207.8","","","","","","","","","","","","","5","F d -3 c :2","-F 4ud 2vw 3","228","","(Co (N H3)6) (Cd Cl5)","","- Cd Cl5 Co H18 N6 -","- Cd Cl5 Co H18 N6 -","- Cd32 Cl160 Co32 H576 N192 -","32","0.166667","","Epstein, E.F.; Bernal, I.","Crystal structure of hexa-amminecobalt(III) pentachlorocadmate(II)","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","3628","3631","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1541716","9.087","","12.161","","10.217","","90","","103.95","","90","","1095.75","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Na3 P O3 C O2 (H2 O)6","","- C H12 Na3 O11 P -","- C H12 Na3 O11 P -","- C4 H48 Na12 O44 P4 -","4","1","","Naqvi, R.R.; Wheatley, P.J.","Crystal Structure of Trisodium Phosphonoformate Hexahydrate, Na3 P O3 C O2 (H2 O)6","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","2751","2754","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""