# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-24T12:29:36+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 4/n n c' 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
"1544898","15.561","0.008","15.561","0.008","11.777","0.007","90","","90","","90","","2852","3","","","","","","","","","","","","8","P 4/n n c","-P 4a 2bc","126","Ca19(Fe,Mn)(OH)2(Mg,Al)8Al4(OH)8(SiO4)19(Si2O7)4","","natural vesuvianite","- Al8.9 Ca18.6 Fe1.4 H2 Mg2.1 Mn0.3 O73 Si18.2 -","- Al11.272 Ca18.94 F2 Fe1.662 H8 O76 Si18 -","- Al22.544 Ca37.88 F4 Fe3.324 H16 O152 Si36 -","2","","","Yoshiasa, A.; Matsumoto, T.","The crystal structure of vesuvianite from Nakatatsu mine: reinvestigation of the cation site-populations and of the hydroxyl groups","Mineralogical Journal","1986","13","","1","12","","","","","","","","","","","","","","","","","","","","","","has coordinates","189427","2020-10-21","18:00:00",""
"1544899","15.565","","15.565","","11.816","","90","","90","","90","","2862.65","","","","","","","","","","","","","8","P 4/n n c","-P 4a 2bc","126","Ca19(Fe,Mn)(OH)2(Mg,Al)8Al4(OH)8(SiO4)19(Si2O7)4","","natural vesuvianite","- Al8.9 Ca18.6 Fe1.4 H2 Mg2.1 Mn0.3 O73 Si18.2 -","- Al11.272 Ca18.984 F2 Fe1.564 O76 Si18 -","- Al22.544 Ca37.968 F4 Fe3.128 O152 Si36 -","2","","","Yoshiasa, A.; Matsumoto, T.","The crystal structure of vesuvianite from Nakatatsu mine: reinvestigation of the cation site-populations and of the hydroxyl groups Sample: reanalyzed data of Coda et al. (1970)","Mineralogical Journal","1986","13","","1","12","","","","","","","","","","","","","","","","","","","","","","has coordinates","189428","2020-10-21","18:00:00",""
"4345568","25.8389","0.0006","25.8389","0.0006","21.5389","0.0006","90","","90","","90","","14380.4","0.6","293","2","293","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C80 H64 N22 O17 Zn6 -","- C76 H48 N20 O17 Zn6 -","- C304 H192 N80 O68 Zn24 -","4","","","Ma, Hui-Fang; Liu, Qing-Yan; Wang, Yu-Ling; Yin, Shun-Gao","A Water-Stable Anionic Metal-Organic Framework Constructed from Columnar Zinc-Adeninate Units for Highly Selective Light Hydrocarbon Separation and Efficient Separation of Organic Dyes.","Inorganic chemistry","2017","56","5","2919","2925","10.1021/acs.inorgchem.6b03026","","x-ray","0.71073","MoKα","","0.1181","0.0716","","","0.2153","0.2392","","","","","","1.066","","","","has coordinates,has disorder","194698","2020-10-21","18:00:00",""
"7029531","21.991","0.002","21.991","0.002","31.8","0.003","90","","90","","90","","15379","2","100","2","100","2","","","","","","","","9","P 4/n n c","-P 4a 2bc","126","","","","- C64 H54 B1.75 Cl0.25 F7 N6 O4 Pd S2 -","- C64 H54 B1.75 Cl0.25 F7 N6 O4 Pd S2 -","- C512 H432 B14 Cl2 F56 N48 O32 Pd8 S16 -","8","","","Frank, Marina; Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar; Clever, Guido H.","Narcissistic self-sorting vs. statistic ligand shuffling within a series of phenothiazine-based coordination cages.","Dalton transactions (Cambridge, England : 2003)","2014","43","11","4587","4592","10.1039/c3dt53243g","","","0.71073","MoKα","","0.1051","0.0798","","","0.258","0.3031","","","","","","1.06","","","","has coordinates,has disorder","180001","2020-10-21","18:00:00",""
"7033901","18.037","0.003","18.037","0.003","30.914","0.005","90","","90","","90","","10057","3","150","2","150","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C72 H84 Co4 N12 O16 P4 -","- C72 H84 Co4 N12 O16 P4 -","- C288 H336 Co16 N48 O64 P16 -","4","","","Gupta, Sandeep K.; Kuppuswamy, Subramaniam; Walsh, James P. S.; McInnes, Eric J. L.; Murugavel, Ramaswamy","Discrete and polymeric cobalt organophosphates: isolation of a 3-D cobalt phosphate framework exhibiting selective CO2 capture.","Dalton transactions (Cambridge, England : 2003)","2015","44","12","5587","5601","10.1039/c4dt03379e","","","0.71075","MoKα","","0.0988","0.0705","","","0.1774","0.196","","","","","","1.123","","","","has coordinates,has disorder","180045","2020-10-21","18:00:00",""
"7037055","15.43134","0.00014","15.43134","0.00014","19.2746","0.0003","90","","90","","90","","4589.79","0.09","300","3","300","3","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","DPe-DMOF(Zn)","","- C21 H30 N O6 Zn -","- C21 H24 N O6 Zn -","- C168 H192 N8 O48 Zn8 -","8","","","Schwedler, Inke; Henke, Sebastian; Wharmby, Michael T.; Bajpe, Sneha R.; Cheetham, Anthony K.; Fischer, Roland A.","Mixed-linker solid solutions of functionalized pillared-layer MOFs - adjusting structural flexibility, gas sorption, and thermal responsiveness.","Dalton transactions (Cambridge, England : 2003)","2016","45","10","4230","4241","10.1039/c5dt03825a","","x-ray","0.71073","MoKα","","0.085","0.0585","","","0.1961","0.2213","","","","","","1.119","","","","has coordinates,has disorder","177796","2020-10-21","18:00:00",""
"7038916","15.691","0.003","15.691","0.003","18.386","0.005","90","","90","","90","","4526.8","1.7","100","2","100","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C80 H48 B2 Ca F48 N8 -","- C80 H48 B2 Ca F48 N8 -","- C160 H96 B4 Ca2 F96 N16 -","2","","","Levason, William; Pugh, David; Purkis, Jamie M.; Reid, Gillian","Complexes of Group 2 dications with soft thioether- and selenoether-containing macrocycles.","Dalton transactions (Cambridge, England : 2003)","2016","45","18","7900","7911","10.1039/c6dt00808a","","","0.71075","MoKα","","0.1184","0.0824","","","0.2632","0.2889","","","","","","1.065","","","","has coordinates,has disorder","301849","2025-08-21","13:36:22",""
"7038921","15.892","0.003","15.892","0.003","18.29","0.005","90","","90","","90","","4619.2","1.8","100","2","100","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C80 H48 B2 F48 N8 Sr -","- C80 H48 B2 F48 N8 Sr -","- C160 H96 B4 F96 N16 Sr2 -","2","","","Levason, William; Pugh, David; Purkis, Jamie M.; Reid, Gillian","Complexes of Group 2 dications with soft thioether- and selenoether-containing macrocycles.","Dalton transactions (Cambridge, England : 2003)","2016","45","18","7900","7911","10.1039/c6dt00808a","","","0.71073","MoKα","","0.106","0.0768","","","0.1984","0.218","","","","","","1.024","","","","has coordinates,has disorder","301849","2025-08-21","13:36:22",""
"7044174","25.3484","0.0005","25.3484","0.0005","25.3324","0.0005","90","","90","","90","","16277.1","0.6","160","2","160","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C77.33 H85.6 Fe2.98 N16.67 Ni6.02 O26.8 -","- C60 H58 Fe2.98053 N8 Ni6.01947 O26 -","- C360 H348 Fe17.8832 N48 Ni36.1168 O156 -","6","","","Georgopoulou, Anastasia N.; Al-Ameed, Karrar; Boudalis, Athanassios; Anagnostopoulos, Dimitrios F.; Psycharis, Vassilis; McGrady, John E.; Sanakis, Yiannis; Raptopoulou, Catherine P.","Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis","Dalton Trans.","2017","","","","","10.1039/C7DT02930F","","","1.54178","CuKα","","0.068","0.0471","","","0.1307","0.1421","","","","","","1.067","","","","has coordinates","200584","2020-10-21","18:00:00",""
"7044175","25.4547","0.0004","25.4547","0.0004","25.6338","0.0004","90","","90","","90","","16609.2","0.5","220","2","220","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C77.33 H85.6 Fe1.54 N16.67 Ni7.46 O26.8 -","- C60 H58 Fe1.54053 N8 Ni7.46027 O26 -","- C360 H348 Fe9.2432 N48 Ni44.7616 O156 -","6","","","Georgopoulou, Anastasia N.; Al-Ameed, Karrar; Boudalis, Athanassios; Anagnostopoulos, Dimitrios F.; Psycharis, Vassilis; McGrady, John E.; Sanakis, Yiannis; Raptopoulou, Catherine P.","Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis","Dalton Trans.","2017","","","","","10.1039/C7DT02930F","","","1.54178","CuKα","","0.0712","0.0546","","","0.1712","0.1842","","","","","","1.09","","","","has coordinates","200584","2020-10-21","18:00:00",""
"7044176","25.4102","0.0005","25.4102","0.0005","25.5493","0.0005","90","","90","","90","","16496.6","0.6","200","2","200","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C77.33 H85.6 Fe1.19 N16.67 Ni7.81 O26.8 -","- C60 H58 Fe1.1904 N8 Ni7.8096 O26 -","- C360 H348 Fe7.1424 N48 Ni46.8576 O156 -","6","","","Georgopoulou, Anastasia N.; Al-Ameed, Karrar; Boudalis, Athanassios; Anagnostopoulos, Dimitrios F.; Psycharis, Vassilis; McGrady, John E.; Sanakis, Yiannis; Raptopoulou, Catherine P.","Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis","Dalton Trans.","2017","","","","","10.1039/C7DT02930F","","","1.54178","CuKα","","0.08","0.0633","","","0.1852","0.1969","","","","","","1.083","","","","has coordinates","200584","2020-10-21","18:00:00",""
"7044177","25.6264","0.0005","25.6264","0.0005","25.3002","0.0005","90","","90","","90","","16615","0.6","160","2","160","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C77.33 H85.6 Fe9 N16.67 Ni0 O26.8 -","- C60 H58 Fe9 N8 O26 -","- C360 H348 Fe54 N48 O156 -","6","","","Georgopoulou, Anastasia N.; Al-Ameed, Karrar; Boudalis, Athanassios; Anagnostopoulos, Dimitrios F.; Psycharis, Vassilis; McGrady, John E.; Sanakis, Yiannis; Raptopoulou, Catherine P.","Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis","Dalton Trans.","2017","","","","","10.1039/C7DT02930F","","","1.54178","CuKα","","0.2477","0.2074","","","0.4505","0.4775","","","","","","1.567","","","","has coordinates","200584","2020-10-21","18:00:00",""
"7044718","20.028","0.004","20.028","0.004","20.966","0.005","90","","90","","90","","8410","3","296","2","296","2","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C52 H40 Cl8 N12 Nb4 O8 -","- C52 H40 Cl8 N12 Nb4 O8 -","- C208 H160 Cl32 N48 Nb16 O32 -","4","","","pappuru, sreenath; Chakraborty, Debashis; V, Ramkumar","Synthesis and Characterization of Benzotriazole or Benzoxazole Phenoxide Ligands Supported Nb and Ta Metal Complexes and their Application for the Synthesis of Hyperbranched Polyglycerols by Ring-Opening Polymerisation of Glycidol","Dalton Transactions","2017","","","","","10.1039/C7DT02839C","","","0.71073","MoKα","","0.104","0.0619","","","0.1395","0.1591","","","","","","1.02","","","","has coordinates","202994","2020-10-21","18:00:00",""
"7115386","9.0272","0.0018","9.0272","0.0018","14.145","0.003","90","","90","","90","","1152.7","0.4","173","2","173","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C16 H40 K2 O Zn4 -","- C16 H40 K2 O Zn4 -","- C32 H80 K4 O2 Zn8 -","2","","","L. Zane Miller; Michael Shatruka; D. Tyler McQuade","Alkali metal oxides trapped by diethylzinc","Chem.Commun.","2014","50","","8937","","10.1039/C4cc02929A","","","0.71073","MoKα","","0.0361","0.0185","","","0.038","0.043","","","","","","1.1","","","","has coordinates","180267","2020-10-21","18:00:00",""
"7115387","9.446","0.003","9.446","0.003","14.199","0.005","90","","90","","90","","1266.9","0.7","260","2","260","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C16 H40 O Rb2 Zn4 -","- C16 H40 O Rb2 Zn4 -","- C32 H80 O2 Rb4 Zn8 -","2","","","L. Zane Miller; Michael Shatruka; D. Tyler McQuade","Alkali metal oxides trapped by diethylzinc","Chem.Commun.","2014","50","","8937","","10.1039/C4cc02929A","","","0.71073","MoKα","","0.0956","0.0466","","","0.1055","0.1317","","","","","","1.008","","","","has coordinates","180267","2020-10-21","18:00:00",""
"7118952","17.9171","0.0008","17.9171","0.0008","17.1784","0.0008","90","","90","","90","","5514.7","0.4","293","2","293","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C32 H24 Co N6 O4.25 -","- C32 H24 Co N6 O4.25 -","- C256 H192 Co8 N48 O34 -","8","","","Zhang, Hai-Rong; Huang, Ke-Bin; Chen, Zhen-Feng; Liu, Yan-Cheng; Liu, You-Nian; Meng, Ting; Qin, Qi-Pin; Zou, Bi-Qun; Liang, Hong","Cobalt(ii) 8-hydroxyquinoline complexes: structure, cytotoxicity and action mechanism","Med. Chem. Commun.","2016","7","5","806","","10.1039/C6MD00073H","","","0.71073","MoKα","","0.1187","0.0793","","","0.2405","0.2728","","","","","","1.054","","","","has coordinates","183716","2020-10-21","18:00:00",""
"7122980","23.643","0.005","23.643","0.005","12.25","0.002","90","0.03","90","0.03","90","0.03","6848","2","100","2","100","2","","","","","","","","3","P 4/n n c","-P 4a 2bc","126","","","","- C148 H78 Cl28 -","- C134 H64 -","- C268 H128 -","2","","","Yang, Yu-Dong; Gong, Han-Yuan","Heating Activated Isomeric All-hydrocarbon Molecular Receptors for Fullerene Separation","Chemical Communications","2019","","","","","10.1039/C8CC09911A","","","0.71073","MoKα","","0.1851","0.1343","","","0.2753","0.2881","","","","","","1.146","","","","has coordinates,has disorder","213627","2020-10-21","18:00:00",""
"7155591","18.9341","0.0008","18.9341","0.0008","38.159","0.003","90","","90","","90","","13680","1.4","103","2","103","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C200 H152 N16 O40 Pd4 -","- C200 H152 N16 O40 Pd4 -","- C400 H304 N32 O80 Pd8 -","2","","","Sekiya, Ryo; Fukuda, Morihiko; Kuroda, Reiko","Site-selective anion recognition of an interlocked dimer","Org. Biomol. Chem.","2017","","","","","10.1039/C7OB00328E","","x-ray","0.71073","MoKα","","0.1215","0.0741","","","0.2021","0.2323","","","","","","1","","","","has coordinates,has disorder","301861","2025-08-22","11:12:35",""
"7155592","18.9525","0.0012","18.9525","0.0012","38.292","0.004","90","","90","","90","","13754.4","1.9","103","2","103","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C200 H160 N16 O40 Pd4 -","- C200 H160 N16 O40 Pd4 -","- C400 H320 N32 O80 Pd8 -","2","","","Sekiya, Ryo; Fukuda, Morihiko; Kuroda, Reiko","Site-selective anion recognition of an interlocked dimer","Org. Biomol. Chem.","2017","","","","","10.1039/C7OB00328E","","x-ray","0.71073","MoKα","","0.1409","0.099","","","0.2835","0.3174","","","","","","1.092","","","","has coordinates,has disorder","195649","2020-10-21","18:00:00",""
"7224021","15.513","0.002","15.513","0.002","26.445","0.004","90","","90","","90","","6364.1","1.5","296","2","296","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C28 H26 K O15 Tb -","- C28 H18 K O14 Tb -","- C224 H144 K8 O112 Tb8 -","8","","","Li, Yun; Wang, Ning; Huang, Jie-Yi; Zhang, Fei-Hua; Xiong, Yan-Ju; Cheng, Qian; Fang, Jie-Fang; Zhu, Fei-Fei; Long, Yi; Yue, Shan-Tang","KI-induced synthesis of highly connected 3D KI‒LnIIIheterobimetallic MOFs: temperature-dependent structure and physical properties","CrystEngComm","2016","18","9","1570","","10.1039/C6CE00006A","","","0.71073","MoKα","","0.1178","0.0719","","","0.205","0.2427","","","","","","0.953","","","","has coordinates","177761","2020-10-21","18:00:00",""
"7224022","15.322","0.002","15.322","0.002","26.327","0.004","90","","90","","90","","6180.6","1.5","296","2","296","2","","","","","","","","5","P 4/n n c","-P 4a 2bc","126","","","","- C28 H26 Dy K O15 -","- C28 H20 Dy K0.805 O14 -","- C224 H160 Dy8 K6.44 O112 -","8","","","Li, Yun; Wang, Ning; Huang, Jie-Yi; Zhang, Fei-Hua; Xiong, Yan-Ju; Cheng, Qian; Fang, Jie-Fang; Zhu, Fei-Fei; Long, Yi; Yue, Shan-Tang","KI-induced synthesis of highly connected 3D KI‒LnIIIheterobimetallic MOFs: temperature-dependent structure and physical properties","CrystEngComm","2016","18","9","1570","","10.1039/C6CE00006A","","","0.71073","MoKα","","0.1078","0.0822","","","0.2537","0.3021","","","","","","1.059","","","","has coordinates","177761","2020-10-21","18:00:00",""
"7225584","12.3868","0.0002","12.3868","0.0002","36.9094","0.0011","90","","90","","90","","5663.1","0.2","123","0.1","123","0.1","","","","","","","","6","P 4/n n c","-P 4a 2bc","126","","","","- C88 H128 Br7 I5 N8 O24 -","- C88 H128 Br7 I5 N8 O24 -","- C176 H256 Br14 I10 N16 O48 -","2","","","Pan, Fangfang; Beyeh, Ngong Kodiah; Ras, Robin H. A.; Rissanen, Kari","N-Alkyl ammonium resorcinarene polyiodides","CrystEngComm","2016","18","30","5724","","10.1039/C6CE01229A","","x-ray","1.54184","CuKα","","0.1237","0.1135","","","0.3201","0.3311","","","","","","1.17","","","","has coordinates,has disorder","185180","2020-10-21","18:00:00",""