#------------------------------------------------------------------------------ #$Date: 2023-12-12 14:54:19 +0200 (Tue, 12 Dec 2023) $ #$Revision: 288248 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563357.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1563357 loop_ _publ_author_name 'Mila\2.0sigma(I) _iucr_refine_instructions_details ; ! MoPro v20.01 03/03/2020 15:57:51 ! molecular file: D:\kreso\rukopisi\DDQ_VT_transfer\120K\DDQ-4CN_120K_cif_09.pa #r ! reflections hkl file : D:\kreso\rukopisi\DDQ_VT_transfer\120K\OBS_NOEXTINCT.h #kl refin. vs. F^2 ! atomic table file : D:\kreso\MoProSuite\LibMoPro\mopro.tab ! wave functions file : D:\kreso\MoProSuite\LibMoPro\WAVEF ! anomalous scattering file : D:\kreso\MoProSuite\LibMoPro\asf_Kissel.dat ! Constraints file : D:\kreso\rukopisi\DDQ_VT_transfer\120K\CONSTRAIN.txt ! Restraints file : D:\kreso\rukopisi\DDQ_VT_transfer\120K\RESTRAIN.txt ! RF factor = 2.797 % RI factor = 2.662% ! wR2F factor = 1.992 % wR2I factor = 3.897% ! g.o.f.(F**2) = 1.107 Nvar= 229 Nref= 2815 Nfree= 0 0.05