# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-07-29T07:27:34+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') AND volume = 30 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
"1575055","6.8027","0.0003","14.4708","0.0006","11.1451","0.0005","90","","107.098","0.0015","90","","1048.64","0.08","193","2","193","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C18 H16 Cl N4 O4 Re S -","- C18 H16 Cl N4 O4 Re S -","- C36 H32 Cl2 N8 O8 Re2 S2 -","2","1","","Abdallah, Abanoub Mosaad; Wolff, Mariusz; Leygue, Nadine; Deleuzière, Maëlle; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Benoist, Eric; Fery-Forgues, Suzanne","Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives","Molecules","2025","30","13","2776","","10.3390/molecules30132776","","","1.54178","CuKα","","0.0263","0.0257","","","0.0645","0.0652","","","","","","1.061","","","","has coordinates,has disorder","301197","2025-07-07","14:11:02",""
"1575056","7.9671","0.0004","11.1386","0.0006","12.6625","0.0007","89.6778","0.0016","79.3892","0.0014","75.9949","0.0014","1070.76","0.1","193","2","193","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H14 Cl3 N4 O3 Re -","- C18 H14 Cl3 N4 O3 Re -","- C36 H28 Cl6 N8 O6 Re2 -","2","1","","Abdallah, Abanoub Mosaad; Wolff, Mariusz; Leygue, Nadine; Deleuzière, Maëlle; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Benoist, Eric; Fery-Forgues, Suzanne","Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives","Molecules","2025","30","13","2776","","10.3390/molecules30132776","","","0.71073","MoKα","","0.0169","0.0151","","","0.0346","0.0354","","","","","","1.027","","","","has coordinates","301197","2025-07-07","14:11:07",""
"1575057","8.3767","0.0004","7.3859","0.0003","30.3253","0.0013","90","","95.9593","0.0017","90","","1866.07","0.14","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 Cl N4 O3 Re -","- C18 H14 Cl N4 O3 Re -","- C72 H56 Cl4 N16 O12 Re4 -","4","1","","Abdallah, Abanoub Mosaad; Wolff, Mariusz; Leygue, Nadine; Deleuzière, Maëlle; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Benoist, Eric; Fery-Forgues, Suzanne","Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives","Molecules","2025","30","13","2776","","10.3390/molecules30132776","","","1.54178","CuKα","","0.0274","0.0267","","","0.0659","0.0663","","","","","","1.131","","","","has coordinates","301197","2025-07-07","14:11:13",""
"1575058","9.3125","0.0004","12.2753","0.0005","16.5599","0.0006","88.747","0.001","88.494","0.001","79.656","0.001","1861.33","0.13","193","2","193","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H14 Cl N4 O3 Re -","- C18 H14 Cl N4 O3 Re -","- C72 H56 Cl4 N16 O12 Re4 -","4","2","","Abdallah, Abanoub Mosaad; Wolff, Mariusz; Leygue, Nadine; Deleuzière, Maëlle; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Benoist, Eric; Fery-Forgues, Suzanne","Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives","Molecules","2025","30","13","2776","","10.3390/molecules30132776","","","0.71073","MoKα","","0.0586","0.0317","","","0.0489","0.0547","","","","","","1.021","","","","has coordinates","301197","2025-07-07","14:11:20",""
"1575059","19.3954","0.0003","35.2095","0.0005","21.6237","0.0003","90","","113.369","0.002","90","","13555.5","0.4","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C158 H202 Fe4 Se2 Sn2 -","- C158 H202 Fe4 Se2 Sn2 -","- C632 H808 Fe16 Se8 Sn8 -","4","1","","Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro","Ferrocenyl Substituted Stannanethione and Stannaneselone","Molecules","2025","30","13","2826","","10.3390/molecules30132826","","","0.71073","MoKα","","0.047","0.0375","","","0.0915","0.0962","","","","","","1.026","","","","has coordinates,has disorder","301198","2025-07-07","14:13:10",""
"1575060","15.4833","0.0002","22.5112","0.0002","20.9383","0.0003","90","","108.018","0.001","90","","6940.1","0.15","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C76 H98 Fe2 S4 Sn -","- C76 H98 Fe2 S4 Sn -","- C304 H392 Fe8 S16 Sn4 -","4","1","","Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro","Ferrocenyl Substituted Stannanethione and Stannaneselone","Molecules","2025","30","13","2826","","10.3390/molecules30132826","","","0.71073","MoKα","","0.0388","0.0333","","","0.0742","0.0765","","","","","","1.069","","","","has coordinates","301198","2025-07-07","14:13:20",""
"1575061","18.3966","0.0002","30.5224","0.0004","13.0978","0.0002","90","","90","","90","","7354.52","0.17","103","2","103","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C76 H98 Fe2 S5.2 Sn -","- C76 H98 Fe2 S5.2 Sn -","- C304 H392 Fe8 S20.8 Sn4 -","4","0.5","","Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro","Ferrocenyl Substituted Stannanethione and Stannaneselone","Molecules","2025","30","13","2826","","10.3390/molecules30132826","","","0.71073","MoKα","","0.0513","0.0449","","","0.0924","0.0943","","","","","","1.237","","","","has coordinates,has disorder","301198","2025-07-07","14:13:20",""
"1575062","25.7657","0.0003","11.3819","0.0001","25.9495","0.0003","90","","111.185","0.001","90","","7095.72","0.14","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C76 H98 Fe2 Se4.2 Sn -","- C76 H98 Fe2 Se4.2 Sn -","- C304 H392 Fe8 Se16.8 Sn4 -","4","1","","Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro","Ferrocenyl Substituted Stannanethione and Stannaneselone","Molecules","2025","30","13","2826","","10.3390/molecules30132826","","","0.71073","MoKα","","0.0529","0.048","","","0.1107","0.1132","","","","","","1.139","","","","has coordinates,has disorder","301198","2025-07-07","14:13:20",""
"1575063","12.6041","0.0001","13.7615","0.0001","23.5222","0.0002","97.278","0.001","103.25","0.001","100.371","0.001","3845.9","0.06","103","2","103","2","","","","","","","","5","P -1","-P 1","2","","","","- C88 H114 Fe2 S Sn -","- C88 H114 Fe2 S Sn -","- C176 H228 Fe4 S2 Sn2 -","2","1","","Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro","Ferrocenyl Substituted Stannanethione and Stannaneselone","Molecules","2025","30","13","2826","","10.3390/molecules30132826","","","0.71073","MoKα","","0.0383","0.0363","","","0.093","0.0943","","","","","","1.046","","","","has coordinates,has disorder","301198","2025-07-07","14:13:21",""
"1575064","11.5071","0.0001","16.237","0.0002","20.2036","0.0002","90","","104.665","0.001","90","","3651.88","0.07","103","2","103","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C82 H114 Fe2 O S Sn -","- C82 H114 Fe2 O S Sn -","- C164 H228 Fe4 O2 S2 Sn2 -","2","0.5","","Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro","Ferrocenyl Substituted Stannanethione and Stannaneselone","Molecules","2025","30","13","2826","","10.3390/molecules30132826","","","0.71073","MoKα","","0.0348","0.0315","","","0.0764","0.078","","","","","","1.068","","","","has coordinates,has disorder","301198","2025-07-07","14:13:21",""
"1575065","26.6167","0.0005","26.6167","0.0005","11.781","0.0002","90","","90","","90","","8346.2","0.3","250","2","250","2","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C26 H21 B N2 O2 -","- C26 H19 B N2 O -","- C416 H304 B16 N32 O16 -","16","1","","Cinco, Anita; Ardizzoia, G. Attilio; Brenna, Stefano; Therrien, Bruno; Colombo, Gioele","Boron-Centered Compounds: Exploring the Optical Properties of Spiro Derivatives with Imidazo[1,5-<i>a</i>]Pyridines.","Molecules (Basel, Switzerland)","2025","30","12","2552","","10.3390/molecules30122552","","x-ray","1.54186","CuKα","","0.0467","0.0421","","","0.1169","0.122","","","","","","1.0536","","","","has coordinates","301199","2025-07-07","14:14:32",""
"1576360","11.0968","0.0003","19.6141","0.0004","14.0811","0.0003","90","","111.742","0.002","90","","2846.78","0.12","178","","178","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C19 H29 Cl2 Mn N5 O2 -","- C19 H29 Cl2 Mn N5 O2 -","- C76 H116 Cl8 Mn4 N20 O8 -","4","0.5","","Fujisawa, Kiyoshi; Minakawa, Yurika; Young, David James","Iron(II) and Manganese(II) Coordination Chemistry Ligated by Coplanar Tridentate Nitrogen-Donor Ligand, 2,6-bis(5-isopropyl-1<i>H</i>-pyrazol-3-yl)pyridine.","Molecules (Basel, Switzerland)","2025","30","20","4128","","10.3390/molecules30204128","","","0.71073","MoKα","","0.0444","0.042","","","0.1373","0.1404","","","","","","1.142","","","","has coordinates","303981","2025-11-30","20:39:10",""
"1576361","11.13254","0.00019","19.5519","0.0002","13.9995","0.0002","90","","111.674","0.0019","90","","2831.73","0.08","178","","178","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C19 H29 Cl2 Fe N5 O2 -","- C19 H29 Cl2 Fe N5 O2 -","- C76 H116 Cl8 Fe4 N20 O8 -","4","0.5","","Fujisawa, Kiyoshi; Minakawa, Yurika; Young, David James","Iron(II) and Manganese(II) Coordination Chemistry Ligated by Coplanar Tridentate Nitrogen-Donor Ligand, 2,6-bis(5-isopropyl-1<i>H</i>-pyrazol-3-yl)pyridine.","Molecules (Basel, Switzerland)","2025","30","20","4128","","10.3390/molecules30204128","","","0.71073","MoKα","","0.0343","0.0331","","","0.117","0.1177","","","","","","1.248","","","","has coordinates","303982","2025-11-30","20:39:34",""