Crystallography Open Database

Information card for entry 2022905

2022904 << 2022905 >> 2022906

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Coordinates	2022905.cif
Original IUCr paper	HTML

Structure parameters

Common name	meyerhofferite
Formula	B3 Ca H7 O9
Calculated formula	B3 Ca O9
Title of publication	Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)
Authors of publication	Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	940 - 945
a	6.095 ± 0.003 Å
b	7.559 ± 0.0002 Å
c	6.7696 ± 0.0002 Å
α	97.576 ± 0.003°
β	107.579 ± 0.014°
γ	100.34 ± 0.011°
Cell volume	286.68 ± 0.14 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Cell measurement pressure	5100000 kPa
Ambient diffracton pressure	5100000 kPa
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for significantly intense reflections	3.61
Goodness-of-fit parameter for all reflections included in the refinement	3.49
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41066 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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