Test Crystallography Open Database

Information card for entry 4300042

Preview

Coordinates	4300042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 B2 F8 Fe N24 O2
Calculated formula	C12 H16 B2 F8 Fe N24 O2
Title of publication	New Iron(II) Spin Crossover Coordination Polymers [Fe(μ-atrz)3]X2·2H2O (X = ClO4¯, BF4¯) and [Fe(μ-atrz)(μ-pyz)(NCS)2]·4H2O with an Interesting Solvent Effect
Authors of publication	Chuang, Yu-Chun; Liu, Chi-Tsun; Sheu, Chou-Fu; Ho, Wei-Lun; Lee, Gene-Hsiang; Wang, Chih-Cheh; Wang, Yu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Journal issue	8
Pages of publication	4663 - 4671
a	8.0112 ± 0.0002 Å
b	19.4392 ± 0.0008 Å
c	8.9648 ± 0.0003 Å
α	90°
β	93.382 ± 0.002°
γ	90°
Cell volume	1393.67 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0813
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
1351 (current)	2025-07-01	cif/ Adding structures of 4300039, 4300040, 4300041, 4300042, 4300043, 4300044, 4300045, 4300046 via cif-deposit CGI script.	4300042.cif