Crystallography Open Database

Information card for entry 4116439

Preview

Coordinates	4116439.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	borane ammonia
Formula	B H6 N
Calculated formula	B H6 N
Title of publication	Study of the N-H...H-B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction
Authors of publication	Wim T. Klooster; Thomas F. Koetzle; Per E. M. Siegbahn; Thomas B. Richardson; Robert H. Crabtree
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	6337 - 6343
a	5.395 ± 0.002 Å
b	4.887 ± 0.002 Å
c	4.986 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	131.46 ± 0.09 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.2833
Residual factor for significantly intense reflections	0.1664
Weighted residual factors for all reflections	0.1602
Weighted residual factors for significantly intense reflections	0.1093
Goodness-of-fit parameter for all reflections	1.0467
Goodness-of-fit parameter for significantly intense reflections	1.0158
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.0462 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282086 (current)	2023-03-28	cif/ (antanas@echidna) Changed the '_refine_ls_structure_factor_coef' data item value from 'F2' to 'Fsqd' after consulting the original publication.	4116439.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116439.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.	4116439.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4116439.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116439.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	4116439.cif
71440	2013-01-20	cif/ Adding structures of 4116439 via cif-deposit CGI script.	4116439.cif