Crystallography Open Database

Information card for entry 7012023

7012022 << 7012023 >> 7012024

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Coordinates	7012023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H121 Ca2 O17.5 S4.5
Calculated formula	C77.007 H107 Ca2 O17.921 S4.5035
Title of publication	Crystallization of (012) oriented calcite single crystals underneath monolayers of tetra(carboxymethoxy)calix[4]arenes
Authors of publication	Volkmer, Dirk; Fricke, Marc; Vollhardt, Dieter; Siegel, Stefan
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	24
Pages of publication	4547
a	17.0762 ± 0.0005 Å
b	20.4361 ± 0.0007 Å
c	25.9349 ± 0.0008 Å
α	102.671 ± 0.001°
β	98.326 ± 0.001°
γ	102.872 ± 0.001°
Cell volume	8427.9 ± 0.5 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.1012
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2306
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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