# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-04-25T03:48:16+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 'Molecules (Basel, Switzerland)') AND volume = 20 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
"1529354","8.7358","0.0012","9.1761","0.0012","19.689","0.002","90","","116.096","0.008","90","","1417.4","0.3","295","2","295","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C14 H22 O2 Se -","- C14 H22 O2 Se -","- C56 H88 O8 Se4 -","4","1","","Prasad, Poonam Rajesh; Singh, Harkesh B.; Butcher, Ray J.","Synthesis, Structure and Antioxidant Activity of Cyclohexene-Fused Selenuranes and Related Derivatives.","Molecules (Basel, Switzerland)","2015","20","7","12670","12685","10.3390/molecules200712670","","","0.71073","MoKα","","0.0888","0.0567","","","0.1414","0.1529","","","","","","1.024","","","","has coordinates,has disorder","152923","2020-10-21","18:00:00",""
"1529355","15.7046","0.0002","8.83038","0.00016","19.1603","0.0003","90","","90","","90","","2657.1","0.07","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H16 O4 Te -","- C14 H16 O4 Te -","- C112 H128 O32 Te8 -","8","1","","Prasad, Poonam Rajesh; Singh, Harkesh B.; Butcher, Ray J.","Synthesis, Structure and Antioxidant Activity of Cyclohexene-Fused Selenuranes and Related Derivatives.","Molecules (Basel, Switzerland)","2015","20","7","12670","12685","10.3390/molecules200712670","","","1.54184","CuKα","","0.053","0.048","","","0.1271","0.133","","","","","","1.039","","","","has coordinates,has disorder","152924","2020-10-21","18:00:00",""
"1529356","15.034","0.0013","8.5925","0.0007","10.4102","0.0008","90","","112.358","0.004","90","","1243.69","0.18","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H16 O4 Se -","- C14 H16 O4 Se -","- C56 H64 O16 Se4 -","4","0.5","","Prasad, Poonam Rajesh; Singh, Harkesh B.; Butcher, Ray J.","Synthesis, Structure and Antioxidant Activity of Cyclohexene-Fused Selenuranes and Related Derivatives.","Molecules (Basel, Switzerland)","2015","20","7","12670","12685","10.3390/molecules200712670","","","0.71073","MoKα","","0.0269","0.0237","","","0.0597","0.0609","","","","","","1.099","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1529357","5.2482","0.0009","6.533","0.0011","10.6128","0.0018","90.532","0.01","102.774","0.011","109.139","0.01","333.93","0.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H14 Mn N8 O8 -","- C6 H14 Mn N8 O8 -","- C6 H14 Mn N8 O8 -","1","0.5","","Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís","Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.","Molecules (Basel, Switzerland)","2015","20","7","12341","12363","10.3390/molecules200712341","","","0.71073","MoKα","","0.0603","0.0514","","","0.0828","0.0857","","","","","","1.226","","","","has coordinates","152926","2020-10-21","18:00:00",""
"1529358","9.537","0.003","6.865","0.002","17.12","0.005","90","","90","","90","","1120.9","0.6","150","2","150","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C6 H8 N8 O5 Zn -","- C6 H8 N8 O5 Zn -","- C24 H32 N32 O20 Zn4 -","4","0.5","","Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís","Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.","Molecules (Basel, Switzerland)","2015","20","7","12341","12363","10.3390/molecules200712341","","","0.71073","MoKα","","0.0568","0.0393","","","0.0867","0.0944","","","","","","1.19","","","","has coordinates","152927","2020-10-21","18:00:00",""
"1529359","8.1472","0.0006","9.9846","0.0007","9.3679","0.0006","90","","113.994","0.004","90","","696.2","0.09","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C3 H6 Mn N4 O4 -","- C3 H6 Mn N4 O4 -","- C12 H24 Mn4 N16 O16 -","4","1","","Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís","Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.","Molecules (Basel, Switzerland)","2015","20","7","12341","12363","10.3390/molecules200712341","","","0.71073","MoKα","","0.0474","0.0388","","","0.0896","0.0935","","","","","","0.993","","","","has coordinates","152928","2020-10-21","18:00:00",""
"1529360","8.9893","0.0013","8.9785","0.0013","13.9642","0.0016","90","","108.117","0.005","90","","1071.2","0.3","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H8 Cd N8 O5 -","- C6 H8 Cd N8 O5 -","- C24 H32 Cd4 N32 O20 -","4","1","","Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís","Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.","Molecules (Basel, Switzerland)","2015","20","7","12341","12363","10.3390/molecules200712341","","","0.71073","MoKα","","0.0481","0.0432","","","0.1128","0.115","","","","","","1.137","","","","has coordinates","152929","2020-10-21","18:00:00",""
"1529361","27.111","0.006","12.697","0.003","7.7352","0.0017","90","","90","","90","","2662.7","1","150","2","150","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C12 H26 Fe2 N16 O16 -","- C12 H26 Fe2 N16 O16 -","- C48 H104 Fe8 N64 O64 -","4","0.5","","Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís","Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.","Molecules (Basel, Switzerland)","2015","20","7","12341","12363","10.3390/molecules200712341","","","0.71073","MoKα","","0.0877","0.0436","","","0.0807","0.0925","","","","","","1.015","","","","has coordinates","152930","2020-10-21","18:00:00",""
"1529887","13.079","0.003","9.117","0.0018","8.934","0.0018","90","0.03","107.82","0.03","90","0.03","1014.2","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H30 N2 O8 P2 -","- C12 H30 N2 O8 P2 -","- C24 H60 N4 O16 P4 -","2","0.5","","Li, Yufeng; Jian, Fangfang","Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases.","Molecules (Basel, Switzerland)","2015","20","8","14435","14450","10.3390/molecules200814435","","","0.71073","MoKα","","0.0496","0.0374","","","0.0994","0.1068","","","","","","1.086","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1529888","8.201","0.0016","28.502","0.006","9.712","0.0019","90","","90","","90","","2270.1","0.8","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C12 H18 Na2 O12 P2 -","- C12 H18 Na2 O12 P2 -","- C48 H72 Na8 O48 P8 -","4","0.5","","Li, Yufeng; Jian, Fangfang","Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases.","Molecules (Basel, Switzerland)","2015","20","8","14435","14450","10.3390/molecules200814435","","","0.71073","MoKα","","0.1459","0.0962","","","0.2405","0.2891","","","","","","1.065","","","","has coordinates","183088","2020-10-21","18:00:00",""
"1529889","13.431","0.003","8.8309","0.0018","7.781","0.0016","90","","123.98","0.03","90","","765.3","0.4","293","2","293","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- C12 H16 O6 P2 -","- C12 H16 O6 P2 -","- C24 H32 O12 P4 -","2","0.25","","Li, Yufeng; Jian, Fangfang","Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases.","Molecules (Basel, Switzerland)","2015","20","8","14435","14450","10.3390/molecules200814435","","","0.71073","MoKα","","0.0545","0.0504","","","0.1373","0.1416","","","","","","1.144","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1529890","9.352","0.0019","10.458","0.002","15.736","0.003","81.56","0.03","82.84","0.03","63.46","0.03","1358.9","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H40 N2 O10 P2 -","- C18 H40 N2 O10 P2 -","- C36 H80 N4 O20 P4 -","2","1","","Li, Yufeng; Jian, Fangfang","Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases.","Molecules (Basel, Switzerland)","2015","20","8","14435","14450","10.3390/molecules200814435","","","0.71073","MoKα","","0.0903","0.057","","","0.1694","0.1925","","","","","","1.053","","","","has coordinates","215051","2020-10-21","18:00:00",""