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Information card for entry 2236684
Preview
Coordinates | 2236684.cif |
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Structure factors | 2236684.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(μ-3-nitrobenzene-1,2-dicarboxylato)- κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^; κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2- nitrobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate |
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Formula | C32 H30 N4 Nd2 O32 |
Calculated formula | C32 H30 N4 Nd2 O32 |
SMILES | C1(c2c(C(=O)O[Nd]345(O1)([O]=C1[O]3[Nd]36(OC(=O)c7c1cccc7N(=O)=O)([O]=C(c1c(C(=O)O3)c(ccc1)N(=O)=O)O)([O]=C([O]46)c1c(C(=O)O5)c(N(=O)=O)ccc1)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])c(ccc2)N(=O)=O)=O.O.O |
Title of publication | Bis(μ-3-nitrobenzene-1,2-dicarboxylato)-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^;κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2-nitrobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate |
Authors of publication | Chang, Yin-cheng; Pei, Zhi-chao; Shuai, Qi |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 11 |
Pages of publication | m1379 |
a | 8.146 ± 0.0007 Å |
b | 8.809 ± 0.0009 Å |
c | 15.167 ± 0.0013 Å |
α | 100.434 ± 0.001° |
β | 91.106 ± 0.001° |
γ | 104.482 ± 0.002° |
Cell volume | 1033.96 ± 0.16 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0386 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0739 |
Weighted residual factors for all reflections included in the refinement | 0.076 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181288 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/66. |
2236684.cif 2236684.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236684.cif 2236684.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236684.cif 2236684.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236684.cif 2236684.hkl |
74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236684.cif 2236684.hkl |
70284 | 2012-12-21 | cif/ Adding structures of 2236684 via cif-deposit CGI script. |
2236684.cif |
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