#------------------------------------------------------------------------------ #$Date: 2019-05-21 12:26:13 +0100 (Tue, 21 May 2019) $ #$Revision: 215354 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100860.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_2100860 loop_ _publ_author_name 'Buttner, R. H.' 'Maslen, E. N.' _publ_section_title ; Structural parameters and electron difference density in BaTiO~3~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 764 _journal_page_last 769 _journal_paper_doi 10.1107/S010876819200510X _journal_volume 48 _journal_year 1992 _chemical_compound_source 'synthetic, from a mixture of KF:KMoO4:BaTiO3' _chemical_formula_sum 'Ba O3 Ti' _chemical_formula_weight 233.24 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.9998(8) _cell_length_b 3.9998(8) _cell_length_c 4.0180(8) _cell_volume 64.28(2) _computing_structure_solution ; Computer programs STARTX, DIFDAT, ABSORB, ADDATM, ADDREF, FC, CRYLSQ, BONDLA, FOURR, CHARGE, CONTRS, SLANT and PLOT from the XTAL2.6 system (Hall & Stewart, 1989), installed on a SUN 280 computer, were used. ; _diffrn_measurement_device_type 'Syntex P21 diffractometer' _diffrn_radiation_monochromator graphite _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_theta_max 50.0 _diffrn_standards_decay_% 0.6(2) _diffrn_standards_interval_count 100 _exptl_absorpt_coefficient_mu 18.60 _exptl_crystal_density_diffrn 6.024 _exptl_crystal_F_000 102 _exptl_crystal_preparation ; A mixture of KF:KMoO4:BaTiO3 in the molar ratio 60:30:10 was heated to 1323K and cooled by approximately 15 K h -1. ; _exptl_crystal_thermal_history 'heated to 1323K and cooled by approximately 15 K h -1' _refine_ls_R_factor_all 0.013 _refine_ls_weighting_details w=1/[\s^2^(Fo^2^)] _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.013 _cod_data_source_file as0598.cif _cod_data_source_block as0598c _cod_depositor_comments ; The optimal structure CIF was identified and additional refinement parameters not present in the original as0598.cif file were added after consulting the text of the publication (R.H.Buttner & E.N.Maslen (1992) Acta Cryst. B pp. 764-769). The location of the FOBS data was specified in a footnote on the page 765 of the original paper as follows: "Lists of structure factors and the correlation matrix for the non-centrosymmetric refinement of data set (1) have been deposited with the British Library Document Supply Centre as Supplementary Publication No. SUP 55254 (4 pp.). Copies may be obtained through The Technical Editor, International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England. [CIF reference: AS0598]" Unit cell constants for the cubic model (data blocks as0598e and as0598f) is taken from the R.H.Buttner & E.N.Maslen (1992) Acta Cryst. B p. 765: "The equivalent cubic cell dimension was set at 4.006 (2)\%A" The original CIF's _audit_creation_method value lists "as0598e is Model 1-Set 1 & as0598f is Model1-Set 1"; thus, the same "Model 1-Set 1" is assigned to both datablocks as0598e and as0598f. The data in two data blocks as0598e and as0598f appear to be identical. There might be therefore a mistake in the provided model numbers, or a wrong data block might be inserted into the original as0598.cif file. But the blocks are for control anyway, so the solved structure not affected even if this was a mistake. In addition, atomic coordinates fiven for the cubic models (as0598e and as0598f) in the CIF file are different from thos provided in the table 2 of the publication. Again, the cubic models are only for illustration of a suboptimal structure, so this is not a big problem IMHO. Anisotropic temperature factors (Uij) and atomic charges determined by Hirshfeld (1977) methods are given as tables in the paper text. I did not have enough determination to key them in... ;) Saulius Gra\