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Information card for entry 4321954
Preview
| Coordinates | 4321954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [12]mercuracarborand-4 . 2 K-18-crown-6 . 2 NO~3~ . 2 H~2~O . 1 (CH~3~)~2~C=O |
|---|---|
| Formula | C35 H98 B40 Hg4 K2 N2 O21 |
| Calculated formula | C35 H95 B40 Hg4 K2 N2 O21 |
| SMILES | [Hg]1[C]2345[C]678([Hg][C]9%10%11%12[C]%13%14%15([Hg][C]%16%17%18%19[C]%20%21%22([Hg]([C]%23%24%25%26[C]%27%28%291[BH]1%30%23[BH]%23%31%24[BH]%24%32%25[BH]%25%26%27[BH]%26%27%32[BH]%32%31%24[BH]%24%30%23[BH]%23%281[BH]%29%25%26[BH]%27%32%24%23)ON(=O)=O)[BH]1%23%16[BH]%16%24%17[BH]%17%25%18[BH]%18%19%20[BH]%19%20%25[BH]%25%24%17[BH]%17%23%16[BH]%16%211[BH]%22%18%19[BH]%20%25%17%16)[BH]1%169[BH]9%17%10[BH]%10%18%11[BH]%11%12%13[BH]%12%13%18[BH]%18%17%10[BH]%10%169[BH]9%141[BH]%15%11%12[BH]%13%18%109)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.N(=O)(=O)[O-].[OH-].O.C(=O)(C)C |
| Title of publication | Molecular Aggregates of Nitrate Ion with the Tetravalent Lewis Acid Host 12-Mercuracarborand-4: Novel Trihapto Coordination of NO3- |
| Authors of publication | Alfred A. Zinn; Carolyn B. Knobler; David E. Harwell; M. Frederick Hawthorne |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 2227 - 2230 |
| a | 21.9919 ± 0.0009 Å |
| b | 16.4156 ± 0.0007 Å |
| c | 23.3225 ± 0.001 Å |
| α | 90° |
| β | 95.36 ± 0.0001° |
| γ | 90° |
| Cell volume | 8382.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2134 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections | 0.2837 |
| Weighted residual factors for significantly intense reflections | 0.192 |
| Goodness-of-fit parameter for all reflections | 1.12 |
| Goodness-of-fit parameter for significantly intense reflections | 1.361 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179322 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/19. |
4321954.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4321954.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321954.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321954.cif |
| 19818 | 2011-05-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4321954 via cif-deposit CGI script. |
4321954.cif |
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