|
Earlandite |
 |
Herdtweck E, Kornprobst T, Sieber R, Straver L, Plank J |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 637 (2011) 655-659 |
|
Crystal structure, synthesis, and properties of |
|
tri-calcium di-citrate tetra-hydrate [Ca3(C6H5O7)2(H2O)2]*2H2O |
|
Note: earlier orthorhombic cell parameters are from uncorrected twin |
|
Locality: synthetic |
|
_database_code_amcsd 0019542 |
|
5.9466 10.2247 16.6496 72.213 79.718 89.791 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .24405 .12048 .00367 .0164 .0164 .0203 .0118 .0032 -.0037 -.0032 |
|
Ca2 -.05062 -.18055 .60432 .0125 .0095 .0155 .0125 .0037 -.0023 -.0043 |
|
Ca3 .45185 -.42098 .60335 .0120 .0091 .0131 .0120 .0016 -.0015 -.0017 |
|
O1 .1758 .2835 -.1387 .0252 .024 .031 .0158 -.0129 -.0061 .0012 |
|
O1W .5020 .3143 -.0136 .0413 .044 .026 .051 -.0109 -.022 .000 |
|
O2 -.0502 .0976 -.0799 .0200 .017 .023 .0140 -.0016 -.0044 .0038 |
|
O2W -.0615 .2484 .0488 .0452 .029 .070 .059 .027 -.022 -.045 |
|
O3 .1880 .2936 -.5196 .0170 .0162 .022 .0151 .0008 -.0002 -.0106 |
|
O4 .2669 .4713 -.4795 .0166 .0165 .0177 .0146 -.0011 -.0034 -.0033 |
|
O5 .0490 .5816 -.3263 .0157 .0156 .0128 .0163 -.0013 .0015 -.0035 |
|
O6 -.2893 .4713 -.3064 .0189 .0079 .0187 .0280 .0022 -.0033 -.0041 |
|
O7 .2749 .3532 -.3059 .0138 .0103 .0193 .0118 .0020 -.0037 -.0041 |
|
O11 .2347 -.0074 .4813 .0169 .0184 .0185 .0128 .0059 -.0005 -.0048 |
|
O12 .3106 -.2239 .5218 .0169 .0176 .017 .0125 .0035 -.0014 -.0002 |
|
O13 .5481 .0016 .0830 .0212 .020 .032 .0144 .0069 -.0049 -.0104 |
|
O14 .3106 .1202 .1449 .0263 .031 .035 .0182 .0206 -.0109 -.0126 |
|
O15 .4541 .2542 .3222 .0184 .0142 .0170 .026 .0074 -.0046 -.0092 |
|
O16 .7921 .1644 .3034 .0200 .0094 .030 .0231 .0022 -.0045 -.0111 |
|
O17 .2271 .0410 .3083 .0136 .0070 .0221 .0125 .0035 -.0017 -.0067 |
|
C1 .0208 .2028 -.1415 .0172 .017 .023 .008 .008 -.0002 -.001 |
|
C2 -.0809 .2260 -.2214 .0157 .013 .017 .015 .003 -.0042 -.001 |
|
C3 .0354 .3374 -.3042 .0107 .007 .014 .012 .0030 -.0039 -.004 |
|
C4 .0032 .2909 -.3815 .0131 .009 .017 .012 -.0003 .0005 -.004 |
|
C5 .1631 .3576 -.4657 .0141 .007 .017 .017 .0007 -.0028 -.003 |
|
C6 -.0771 .4757 -.3125 .0127 .016 .014 .008 -.0001 -.001 -.004 |
|
C11 .3384 -.1060 .4674 .0140 .006 .028 .011 .004 -.0059 -.008 |
|
C12 .5011 -.0930 .3846 .0133 .014 .014 .013 .0042 -.0026 -.006 |
|
C13 .4673 .0274 .3061 .0110 .007 .018 .012 .0032 -.0041 -.009 |
|
C14 .5812 -.0084 .2250 .0153 .016 .018 .015 .004 -.0056 -.008 |
|
C15 .4725 .0422 .1455 .0156 .015 .019 .012 -.002 .0013 -.006 |
|
C16 .5793 .1596 .3108 .0120 .013 .012 .009 .0004 -.003 .000 |
|
O3W .9091 .4220 .1521 .0524 .073 .052 .036 .010 -.016 -.016 |
|
O4W .3927 .4321 .1317 .0543 .057 .043 .059 -.001 -.013 -.009 |
|
H1W1 .533 .343 .026 .0500 |
|
H1W2 .509 .380 -.059 .0500 |
|
H2W1 -.158 .261 .017 .0540 |
|
H2W2 -.087 .302 .078 .0540 |
|
H7 .29600 .35250 -.25720 .0160 |
|
H17 .15810 .01870 .35960 .0160 |
|
H21 -.24210 .24920 -.20780 .0190 |
|
H22 -.08330 .13760 -.23420 .0190 |
|
H41 .01930 .19030 -.36590 .0160 |
|
H42 -.15570 .30800 -.39070 .0160 |
|
H121 .48760 -.17970 .37060 .0160 |
|
H122 .65910 -.08360 .39410 .0160 |
|
H141 .74190 .02900 .20930 .0180 |
|
H142 .58510 -.10980 .24050 .0180 |
|
H3W1 .841 .495 .151 .0630 |
|
H3W2 .897 .366 .203 .0630 |
|
H4W1 .267 .404 .126 .0650 |
|
H4W2 .420 .417 .181 .0650 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking
Total number of retrieved datasets: 