Crystallography Open Database

Information card for entry 4321955

4321954 << 4321955 >> 4321956

Preview

Coordinates	4321955.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[12]mercuracarborand-4.3KNO~3~.K-18-crown-6
Formula	C32 H88 B40 Hg4 K2 N2 O18
Calculated formula	C32 H88 B40 Hg4 K2 N2 O18
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)[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-].N(=O)(=O)[O-]
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	12.427 ± 0.0007 Å
b	12.8492 ± 0.0007 Å
c	13.634 ± 0.0008 Å
α	102.55 ± 0.02°
β	100.63 ± 0.03°
γ	109.075 ± 0.01°
Cell volume	1929.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1751
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for all reflections	0.2377
Weighted residual factors for significantly intense reflections	0.1672
Goodness-of-fit parameter for all reflections	0.96
Goodness-of-fit parameter for significantly intense reflections	1.081
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187017 (current)	2016-10-07	Fixing some Z values and formulae in K compounds.	4321955.cif
179322	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.	4321955.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.	4321955.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321955.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321955.cif
19819	2011-05-26	../uploads/cif-deposit/cod/cif Adding structures of 4321955 via cif-deposit CGI script.	4321955.cif