Crystallography Open Database

Information card for entry 7716033

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Coordinates	7716033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C273 H358 Cl12 Co6 N30 O50 Si12
Calculated formula	C252 H329.5 Cl10.5 Co6 N30 O44 Si12
SMILES	[Co]123([N]#CC)([N]#CC)[n]4cc([Si](c5c[n]([Co]6(OCl(=O)(=O)=O)([n]7cc([Si](c8c[n]2ccc8)(C2CCCC2)C2CCCC2)ccc7)([n]2cc([Si](c7c[n]([Co]8(OCl(=O)(=O)=O)([n]9cc([Si](c%10c[n]6ccc%10)(C6CCCC6)C6CCCC6)ccc9)([n]6cc([Si](c9c[n]([Co]%10([N]#CC)([N]#CC)([n]%11cc([Si](c%12c[n]8ccc%12)(C8CCCC8)C8CCCC8)ccc%11)[n]8cc([Si](c%11c[n]([Co]%12(OCl(=O)(=O)=O)([n]%13cc([Si](c%14c[n]%10ccc%14)(C%10CCCC%10)C%10CCCC%10)ccc%13)([n]%10cc([Si](c%13c[n]([Co](OCl(=O)(=O)=O)([n]%14cc([Si](c%15c[n]1ccc%15)(C1CCCC1)C1CCCC1)ccc%14)([n]1cc([Si](c%14c[n]%12ccc%14)(C%12CCCC%12)C%12CCCC%12)ccc1)([n]1cc([Si](c%12c[n]3ccc%12)(C3CCCC3)C3CCCC3)ccc1)[OH2])ccc%13)(C1CCCC1)C1CCCC1)ccc%10)[OH2])ccc%11)(C1CCCC1)C1CCCC1)ccc8)ccc9)(C1CCCC1)C1CCCC1)ccc6)[OH2])ccc7)(C1CCCC1)C1CCCC1)ccc2)[N]#CC)ccc5)(C1CCCC1)C1CCCC1)ccc4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Coordinating nature of M<sub>6</sub>L<sub>12</sub> double-stranded macrocycles: co-ligand competition of perchlorate, water, and acetonitrile depending on metal(II) ions.
Authors of publication	An, Seonghyeon; Han, Jihun; Kim, Dongwon; Lee, Haeri; Jung, Ok-Sang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	23
Pages of publication	9692 - 9699
a	26.225 ± 0.005 Å
b	30.532 ± 0.006 Å
c	43.614 ± 0.009 Å
α	90°
β	98.31 ± 0.03°
γ	90°
Cell volume	34555 ± 12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0913
Weighted residual factors for significantly intense reflections	0.2628
Weighted residual factors for all reflections included in the refinement	0.2955
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7716033.cif
293130	2024-07-05	cif/ Updating files of 7716032, 7716033, 7716034, 7716035, 7716036 Original log message: Adding full bibliography for 7716032--7716036.cif.	7716033.cif
291850	2024-05-15	cif/ Adding structures of 7716032, 7716033, 7716034, 7716035, 7716036 via cif-deposit CGI script.	7716033.cif