#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/38/2103856.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_2103856 loop_ _publ_author_name 'Woike, Theo' 'Pet\3\s(I) _[local]_cod_data_source_file sn0027.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2103856 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_type_symbol Nb1 0 0.5 0 0.00841(13) Uani d 1 Nb Nb2 0.07454(3) 0.21159(3) -0.00972(13) 0.00993(11) Uani d 1 Nb Sr1 0 0 0.23574(17) 0.0066(3) Uani d 0.71(4) Sr Sr2 0.1719 0.6719 0.2383 0.02622(18) Uani d 0.391(16) Sr Ba2 0.17192(3) 0.67192(3) 0.23830(16) 0.02622(18) Uani d 0.505(13) Ba O1 0.2176(3) 0.2824(3) -0.0200(10) 0.0116(9) Uiso d 1 O O2 0.1394(3) 0.0695(3) -0.0294(7) 0.0107(8) Uiso d 1 O O3 -0.0060(3) 0.3441(3) -0.0261(8) 0.0105(8) Uiso d 1 O O4 0.0768(4) 0.2037(3) 0.2291(7) 0.0127(9) Uiso d 1 O O5 0 0.5 0.2334(13) 0.021(2) Uiso d 1 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Nb1 0.0085(2) 0.0085(2) 0.0083(3) -0.00089(18) 0 0 Nb Nb2 0.00988(18) 0.00868(18) 0.01122(19) 0.00128(10) -0.0002(2) -0.0003(2) Nb Sr1 0.0066(4) 0.0066(4) 0.0067(5) 0 0 0 Sr Sr2 0.0316(3) 0.0316(3) 0.0154(3) -0.0190(3) -0.0002(3) -0.0002(3) Sr Ba2 0.0316(3) 0.0316(3) 0.0154(3) -0.0190(3) -0.0002(3) -0.0002(3) Ba loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Sr -1.531 3.250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Nb1 O3 . 4_565 yes O3 Nb1 O3 . 5_555 yes O3 Nb1 O3 . 8_455 yes O3 Nb1 O5 . . yes O3 Nb1 O5 . 9_554 yes O3 Nb1 O3 4_565 . yes O3 Nb1 O3 4_565 5_555 yes O3 Nb1 O3 4_565 8_455 yes O3 Nb1 O5 4_565 . yes O3 Nb1 O5 4_565 9_554 yes O3 Nb1 O3 5_555 . yes O3 Nb1 O3 5_555 4_565 yes O3 Nb1 O3 5_555 8_455 yes O3 Nb1 O5 5_555 . yes O3 Nb1 O5 5_555 9_554 yes O3 Nb1 O3 8_455 . yes O3 Nb1 O3 8_455 4_565 yes O3 Nb1 O3 8_455 5_555 yes O3 Nb1 O5 8_455 . yes O3 Nb1 O5 8_455 9_554 yes O5 Nb1 O5 . 9_554 yes O5 Nb1 O5 9_554 . yes O1 Nb2 O2 . . yes O1 Nb2 O2 . 2_555 yes O1 Nb2 O3 . . yes O1 Nb2 O4 . . yes O1 Nb2 O4 . 9_554 yes O2 Nb2 O2 . 2_555 yes O2 Nb2 O3 . . yes O2 Nb2 O4 . . yes O2 Nb2 O4 . 9_554 yes O2 Nb2 O2 2_555 . yes O2 Nb2 O3 2_555 . yes O2 Nb2 O4 2_555 . yes O2 Nb2 O4 2_555 9_554 yes O3 Nb2 O4 . . yes O3 Nb2 O4 . 9_554 yes O4 Nb2 O4 . 9_554 yes O4 Nb2 O4 9_554 . yes O2 Sr1 O2 . 9_555 yes O2 Sr1 O2 . 2_555 yes O2 Sr1 O2 . 10_555 yes O2 Sr1 O2 . 4_555 yes O2 Sr1 O2 . 12_555 yes O2 Sr1 O2 . 6_555 yes O2 Sr1 O2 . 14_555 yes O2 Sr1 O4 . . yes O2 Sr1 O4 . 2_555 yes O2 Sr1 O4 . 4_555 yes O2 Sr1 O4 . 6_555 yes O2 Sr1 O2 9_555 . yes O2 Sr1 O2 9_555 2_555 yes O2 Sr1 O2 9_555 10_555 yes O2 Sr1 O2 9_555 4_555 yes O2 Sr1 O2 9_555 12_555 yes O2 Sr1 O2 9_555 6_555 yes O2 Sr1 O2 9_555 14_555 yes O2 Sr1 O4 9_555 . yes O2 Sr1 O4 9_555 2_555 yes O2 Sr1 O4 9_555 4_555 yes O2 Sr1 O4 9_555 6_555 yes O2 Sr1 O2 2_555 . yes O2 Sr1 O2 2_555 9_555 yes O2 Sr1 O2 2_555 10_555 yes O2 Sr1 O2 2_555 4_555 yes O2 Sr1 O2 2_555 12_555 yes O2 Sr1 O2 2_555 6_555 yes O2 Sr1 O2 2_555 14_555 yes O2 Sr1 O4 2_555 . yes O2 Sr1 O4 2_555 2_555 yes O2 Sr1 O4 2_555 4_555 yes O2 Sr1 O4 2_555 6_555 yes O2 Sr1 O2 10_555 . yes O2 Sr1 O2 10_555 9_555 yes O2 Sr1 O2 10_555 2_555 yes O2 Sr1 O2 10_555 4_555 yes O2 Sr1 O2 10_555 12_555 yes O2 Sr1 O2 10_555 6_555 yes O2 Sr1 O2 10_555 14_555 yes O2 Sr1 O4 10_555 . yes O2 Sr1 O4 10_555 2_555 yes O2 Sr1 O4 10_555 4_555 yes O2 Sr1 O4 10_555 6_555 yes O2 Sr1 O2 4_555 . yes O2 Sr1 O2 4_555 9_555 yes O2 Sr1 O2 4_555 2_555 yes O2 Sr1 O2 4_555 10_555 yes O2 Sr1 O2 4_555 12_555 yes O2 Sr1 O2 4_555 6_555 yes O2 Sr1 O2 4_555 14_555 yes O2 Sr1 O4 4_555 . yes O2 Sr1 O4 4_555 2_555 yes O2 Sr1 O4 4_555 4_555 yes O2 Sr1 O4 4_555 6_555 yes O2 Sr1 O2 12_555 . yes O2 Sr1 O2 12_555 9_555 yes O2 Sr1 O2 12_555 2_555 yes O2 Sr1 O2 12_555 10_555 yes O2 Sr1 O2 12_555 4_555 yes O2 Sr1 O2 12_555 6_555 yes O2 Sr1 O2 12_555 14_555 yes O2 Sr1 O4 12_555 . yes O2 Sr1 O4 12_555 2_555 yes O2 Sr1 O4 12_555 4_555 yes O2 Sr1 O4 12_555 6_555 yes O2 Sr1 O2 6_555 . yes O2 Sr1 O2 6_555 9_555 yes O2 Sr1 O2 6_555 2_555 yes O2 Sr1 O2 6_555 10_555 yes O2 Sr1 O2 6_555 4_555 yes O2 Sr1 O2 6_555 12_555 yes O2 Sr1 O2 6_555 14_555 yes O2 Sr1 O4 6_555 . yes O2 Sr1 O4 6_555 2_555 yes O2 Sr1 O4 6_555 4_555 yes O2 Sr1 O4 6_555 6_555 yes O2 Sr1 O2 14_555 . yes O2 Sr1 O2 14_555 9_555 yes O2 Sr1 O2 14_555 2_555 yes O2 Sr1 O2 14_555 10_555 yes O2 Sr1 O2 14_555 4_555 yes O2 Sr1 O2 14_555 12_555 yes O2 Sr1 O2 14_555 6_555 yes O2 Sr1 O4 14_555 . yes O2 Sr1 O4 14_555 2_555 yes O2 Sr1 O4 14_555 4_555 yes O2 Sr1 O4 14_555 6_555 yes O4 Sr1 O4 . 2_555 yes O4 Sr1 O4 . 4_555 yes O4 Sr1 O4 . 6_555 yes O4 Sr1 O4 2_555 . yes O4 Sr1 O4 2_555 4_555 yes O4 Sr1 O4 2_555 6_555 yes O4 Sr1 O4 4_555 . yes O4 Sr1 O4 4_555 2_555 yes O4 Sr1 O4 4_555 6_555 yes O4 Sr1 O4 6_555 . yes O4 Sr1 O4 6_555 2_555 yes O4 Sr1 O4 6_555 4_555 yes O1 Sr2 O1 3_555 11_555 yes O1 Sr2 O2 3_555 3_555 yes O1 Sr2 O2 3_555 11_555 yes O1 Sr2 O2 3_555 6_565 yes O1 Sr2 O2 3_555 14_565 yes O1 Sr2 O3 3_555 4_565 yes O1 Sr2 O3 3_555 12_565 yes O1 Sr2 O3 3_555 5_555 yes O1 Sr2 O3 3_555 13_555 yes O1 Sr2 O4 3_555 3_555 yes O1 Sr2 O4 3_555 4_565 yes O1 Sr2 O4 3_555 5_555 yes O1 Sr2 O4 3_555 6_565 yes O1 Sr2 O5 3_555 . yes O1 Sr2 O1 11_555 3_555 yes O1 Sr2 O2 11_555 3_555 yes O1 Sr2 O2 11_555 11_555 yes O1 Sr2 O2 11_555 6_565 yes O1 Sr2 O2 11_555 14_565 yes O1 Sr2 O3 11_555 4_565 yes O1 Sr2 O3 11_555 12_565 yes O1 Sr2 O3 11_555 5_555 yes O1 Sr2 O3 11_555 13_555 yes O1 Sr2 O4 11_555 3_555 yes O1 Sr2 O4 11_555 4_565 yes O1 Sr2 O4 11_555 5_555 yes O1 Sr2 O4 11_555 6_565 yes O1 Sr2 O5 11_555 . yes O2 Sr2 O2 11_555 3_555 yes O2 Sr2 O2 11_555 6_565 yes O2 Sr2 O2 11_555 14_565 yes O2 Sr2 O3 11_555 4_565 yes O2 Sr2 O3 11_555 12_565 yes O2 Sr2 O3 11_555 5_555 yes O2 Sr2 O3 11_555 13_555 yes O2 Sr2 O4 11_555 3_555 yes O2 Sr2 O4 11_555 4_565 yes O2 Sr2 O4 11_555 5_555 yes O2 Sr2 O4 11_555 6_565 yes O2 Sr2 O5 11_555 . yes O2 Sr2 O2 14_565 3_555 yes O2 Sr2 O2 14_565 11_555 yes O2 Sr2 O2 14_565 6_565 yes O2 Sr2 O3 14_565 4_565 yes O2 Sr2 O3 14_565 12_565 yes O2 Sr2 O3 14_565 5_555 yes O2 Sr2 O3 14_565 13_555 yes O2 Sr2 O4 14_565 3_555 yes O2 Sr2 O4 14_565 4_565 yes O2 Sr2 O4 14_565 5_555 yes O2 Sr2 O4 14_565 6_565 yes O2 Sr2 O5 14_565 . yes O3 Sr2 O3 4_565 12_565 yes O3 Sr2 O3 4_565 5_555 yes O3 Sr2 O3 4_565 13_555 yes O3 Sr2 O4 4_565 3_555 yes O3 Sr2 O4 4_565 4_565 yes O3 Sr2 O4 4_565 5_555 yes O3 Sr2 O4 4_565 6_565 yes O3 Sr2 O5 4_565 . yes O3 Sr2 O3 12_565 4_565 yes O3 Sr2 O3 12_565 5_555 yes O3 Sr2 O3 12_565 13_555 yes O3 Sr2 O4 12_565 3_555 yes O3 Sr2 O4 12_565 4_565 yes O3 Sr2 O4 12_565 5_555 yes O3 Sr2 O4 12_565 6_565 yes O3 Sr2 O5 12_565 . yes O3 Sr2 O3 5_555 4_565 yes O3 Sr2 O3 5_555 12_565 yes O3 Sr2 O3 5_555 13_555 yes O3 Sr2 O4 5_555 3_555 yes O3 Sr2 O4 5_555 4_565 yes O3 Sr2 O4 5_555 5_555 yes O3 Sr2 O4 5_555 6_565 yes O3 Sr2 O5 5_555 . yes O3 Sr2 O3 13_555 4_565 yes O3 Sr2 O3 13_555 12_565 yes O3 Sr2 O3 13_555 5_555 yes O3 Sr2 O4 13_555 3_555 yes O3 Sr2 O4 13_555 4_565 yes O3 Sr2 O4 13_555 5_555 yes O3 Sr2 O4 13_555 6_565 yes O3 Sr2 O5 13_555 . yes O4 Sr2 O4 3_555 4_565 yes O4 Sr2 O4 3_555 5_555 yes O4 Sr2 O4 3_555 6_565 yes O4 Sr2 O5 3_555 . yes O4 Sr2 O4 4_565 3_555 yes O4 Sr2 O4 4_565 5_555 yes O4 Sr2 O4 4_565 6_565 yes O4 Sr2 O5 4_565 . yes O4 Sr2 O4 5_555 3_555 yes O4 Sr2 O4 5_555 4_565 yes O4 Sr2 O4 5_555 6_565 yes O4 Sr2 O5 5_555 . yes O4 Sr2 O4 6_565 3_555 yes O4 Sr2 O4 6_565 4_565 yes O4 Sr2 O4 6_565 5_555 yes O4 Sr2 O5 6_565 . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nb1 O3 . yes Nb1 O3 4_565 yes Nb1 O3 5_555 yes Nb1 O3 8_455 yes Nb1 O5 . yes Nb1 O5 9_554 yes Nb2 O1 . yes Nb2 O2 . yes Nb2 O2 2_555 yes Nb2 O3 . yes Nb2 O4 . yes Nb2 O4 9_554 yes Sr1 O2 . yes Sr1 O2 9_555 yes Sr1 O2 2_555 yes Sr1 O2 10_555 yes Sr1 O2 4_555 yes Sr1 O2 12_555 yes Sr1 O2 6_555 yes Sr1 O2 14_555 yes Sr1 O4 . yes Sr1 O4 2_555 yes Sr1 O4 4_555 yes Sr1 O4 6_555 yes Sr2 O1 3_555 yes Sr2 O1 11_555 yes Sr2 O2 11_555 yes Sr2 O2 14_565 yes Sr2 O3 4_565 yes Sr2 O3 12_565 yes Sr2 O3 5_555 yes Sr2 O3 13_555 yes Sr2 O4 3_555 yes Sr2 O4 4_565 yes Sr2 O4 5_555 yes Sr2 O4 6_565 yes Sr2 O5 . yes _journal_paper_doi 10.1107/S0108768102021341