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1000140
Actelion Java MolfileCreator 1.0
13 12 0 0 0 0 0 0 0 0999 V2000
0.2584 -6.0948 -2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 -2.8144 -3.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 -0.3759 -3.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 -1.8117 -4.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 -5.3229 -4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -1.5144 -4.0955 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 -6.1012 -3.7306 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -0.0000 -1.0650 Ca 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -3.5162 -0.2968 Na 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 -5.2500 -3.6738 Na 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -1.4151 -5.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 -5.6688 -3.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2469 -7.5756 -4.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 3 8 0 0 0 0
8 9 8 0 0 0 0
10 2 8 0 0 0 0
10 5 8 0 0 0 0
M CHG 8 1 -1 2 -1 4 -1 5 -1 8 2 9 1 10 1 11 -1
M CHG 1 13 -1
M END
> <COD_SDF_DATA_SOURCE_FILE>
1000140.cif
> <COD_SDF_DATA_SOURCE_BLOCK>
1000140
> <COD_SDF_SPACE_GROUP_IT_NUMBER>
4
> <COD_SDF_SOFTWARE_PACKAGE_NAME>
cif-perceive-chemistry
> <COD_SDF_SOFTWARE_PACKAGE_VERSION>
0.4.0
> <COD_SDF_CREATION_TIMESTAMP>
2025-01-08T19:24:36+02:00
> <COD_SDF_ISSUES>
charge-2
> <COD_SDF_CIF_SVN_REVISION>
176435
> <COD_SDF_VALIDITY_STATUS>
0
> <PUBCHEM_EXT_DATASOURCE_REGID>
1000140
> <PUBCHEM_SUBSTANCE_SYNONYM>
Disodium calcium bis(hydrogenphosphate(V))
> <PUBCHEM_SUBSTANCE_COMMENT>
Ben Chaabane, T; Smiri-Dogguy, L; Laligant, Y; Le Bail, A, (1997), Structure of Na2 Ca (H P O4)2 determined ab initio from conventional powder diffraction data, European Journal of Solid State Inorganic Chemistry, 34, 937-946
> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.crystallography.net/cod/
> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.crystallography.net/cod/1000140.html
$$$$
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