#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215786.hkl $ #------------------------------------------------------------------------------ # # 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_2215786_Fobs loop_ _publ_author_name 'Ferdov, Stanislav' 'Kolitsch, Uwe' 'Lengauer, Christian' 'Tillmanns, Ekkehart' 'Lin, Zhi' 'S\'a Ferreira, Rute A.' _publ_section_title ; Refinement of the layered titanosilicate AM-1 from single-crystal X-ray diffraction data ; _journal_coeditor_code BR2055 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i186 _journal_volume 63 _journal_year 2007 _space_group_IT_number 90 _symmetry_space_group_name_Hall 'P 4ab 2ab' _symmetry_space_group_name_H-M 'P 4 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3740 _cell_length_b 7.3740 _cell_length_c 10.7090 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7608 _[local]_cod_data_source_file br2055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' data_I in P42(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y+1/2, x+1/2, z' 'y+1/2, -x+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'y, x, -z' '-y, -x, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 0 147.83 156.41 4.56 o 0 2 0 2199.77 2336.10 32.23 o 1 2 0 641.57 694.80 19.78 o 2 2 0 9873.74 9214.00 96.00 o 1 3 0 120.84 103.95 4.29 o 2 3 0 2343.10 2489.12 21.04 o 3 3 0 150.41 145.67 6.07 o 0 4 0 11593.67 11872.48 114.22 o 1 4 0 1095.06 1201.11 13.41 o 2 4 0 3187.33 3162.40 29.60 o 3 4 0 2168.64 2279.46 26.67 o 4 4 0 1285.82 1256.10 21.29 o 1 5 0 286.53 283.90 6.44 o 2 5 0 1445.46 1454.51 17.21 o 3 5 0 3.74 3.71 4.74 o 4 5 0 1751.35 1790.48 23.11 o 5 5 0 89.63 86.47 10.62 o 0 6 0 646.21 618.10 13.67 o 1 6 0 99.94 89.20 4.74 o 2 6 0 456.01 459.22 9.66 o 3 6 0 6.11 4.55 6.17 o 4 6 0 2420.42 2541.09 33.90 o 5 6 0 4.39 2.28 7.51 o 6 6 0 26.03 16.69 15.17 o 1 7 0 5.88 5.18 6.17 o 2 7 0 389.13 400.40 10.93 o 3 7 0 445.22 451.98 11.66 o 4 7 0 466.48 462.46 14.46 o 5 7 0 80.25 75.11 9.65 o 6 7 0 7.52 18.44 18.20 o 0 8 0 1479.89 1556.60 39.52 o 1 8 0 15.14 20.59 7.28 o 2 8 0 988.61 1028.60 21.40 o 3 8 0 9.41 8.93 9.48 o 4 8 0 30.27 46.91 18.20 o 5 8 0 53.97 36.36 26.55 o 1 9 0 246.43 233.68 15.02 o 2 9 0 62.77 45.51 13.38 o 3 9 0 5.63 -16.69 16.69 o 0 1 1 695.87 700.75 8.04 o 1 1 1 98.62 91.03 4.55 o -1 2 1 5210.99 5104.81 39.81 o 0 2 1 8667.64 9189.96 69.66 o 1 2 1 5350.22 5255.99 41.11 o 2 2 1 24.19 25.28 3.64 o -2 3 1 851.25 895.52 10.17 o -1 3 1 784.10 924.70 10.75 o 0 3 1 1053.64 843.77 10.61 o 1 3 1 803.05 944.72 11.68 o 2 3 1 877.10 912.10 11.25 o 3 3 1 261.13 251.45 5.83 o -3 4 1 1813.28 1833.59 18.21 o -2 4 1 1426.67 1450.16 14.95 o -1 4 1 1528.91 1519.07 31.98 o 0 4 1 647.20 704.45 9.49 o 1 4 1 1430.58 1421.17 16.66 o 2 4 1 1433.54 1427.23 17.50 o 3 4 1 1890.56 1923.66 20.13 o 4 4 1 363.01 361.57 12.14 o -4 5 1 387.29 388.17 14.42 o -3 5 1 980.24 944.80 13.40 o -2 5 1 3490.17 3483.19 30.77 o -1 5 1 688.46 677.55 9.67 o 0 5 1 70.84 77.07 4.74 o 1 5 1 699.47 703.63 12.32 o 2 5 1 3490.42 3555.58 85.55 o 3 5 1 961.16 912.61 12.89 o 4 5 1 435.17 417.56 9.48 o 5 5 1 3.36 4.55 5.05 o -5 6 1 887.17 906.86 36.45 o -4 6 1 23.22 25.03 6.44 o -3 6 1 262.51 262.75 7.59 o -2 6 1 395.30 388.16 11.38 o -1 6 1 867.20 865.03 12.32 o 0 6 1 725.03 719.48 14.43 o 1 6 1 860.80 880.52 13.84 o 2 6 1 389.65 388.15 10.15 o 3 6 1 251.18 259.06 8.38 o 4 6 1 22.49 31.57 5.31 o 5 6 1 909.06 922.06 22.02 o 6 6 1 791.78 792.49 20.32 o -6 7 1 266.72 275.84 17.07 o -5 7 1 8.60 11.26 10.15 o -4 7 1 780.05 805.90 24.30 o -3 7 1 602.11 602.62 13.39 o -2 7 1 114.68 107.80 6.44 o -1 7 1 669.61 680.15 12.31 o 0 7 1 568.64 571.09 12.91 o 1 7 1 655.84 669.65 12.88 o 2 7 1 134.19 131.22 16.69 o 3 7 1 606.29 614.76 14.57 o 4 7 1 747.97 738.16 24.30 o 5 7 1 7.95 0.84 12.89 o 6 7 1 276.71 293.36 18.15 o -5 8 1 69.24 56.13 15.02 o -4 8 1 342.88 330.57 18.24 o -3 8 1 237.48 242.96 9.82 o -2 8 1 1.17 1.90 7.58 o -1 8 1 109.54 107.80 6.44 o 0 8 1 89.06 96.69 7.28 o 1 8 1 122.10 125.57 10.62 o 2 8 1 0.84 -8.34 8.34 o 3 8 1 246.56 237.66 12.03 o 4 8 1 345.88 318.08 18.15 o 5 8 1 58.72 33.58 37.92 o -3 9 1 406.26 377.14 22.90 o -2 9 1 91.96 85.62 27.31 o -1 9 1 509.00 497.11 20.39 o 0 9 1 681.82 713.27 25.05 o 1 9 1 515.64 528.50 19.32 o 2 9 1 72.77 59.55 13.82 o 3 9 1 397.16 378.34 43.25 o 0 0 2 9083.76 9102.40 280.58 o 0 1 2 3855.77 3820.88 31.85 o 1 1 2 489.86 474.72 8.37 o -1 2 2 997.09 1047.19 19.04 o 0 2 2 1198.18 1070.71 10.20 o 1 2 2 1018.47 1054.14 12.19 o 2 2 2 59.51 26.21 3.90 o -2 3 2 1495.60 1443.61 13.88 o -1 3 2 208.36 225.02 5.05 o 0 3 2 46.79 28.87 3.64 o 1 3 2 189.47 205.23 5.83 o 2 3 2 1513.32 1464.37 16.05 o 3 3 2 970.18 949.01 11.68 o -3 4 2 51.54 57.69 6.83 o -2 4 2 2014.78 1989.51 19.81 o -1 4 2 1308.13 1341.02 13.42 o 0 4 2 2841.34 2780.95 27.41 o 1 4 2 1311.18 1314.07 17.50 o 2 4 2 2016.95 2005.64 31.24 o 3 4 2 53.89 48.92 4.74 o 4 4 2 23.86 25.97 9.86 o -4 5 2 948.78 899.36 31.91 o -3 5 2 1113.48 1118.73 15.05 o -2 5 2 484.93 495.05 8.59 o -1 5 2 2047.77 2055.32 21.46 o 0 5 2 2259.70 2299.31 23.64 o 1 5 2 2155.81 2170.11 24.22 o 2 5 2 481.42 498.90 10.74 o 3 5 2 1027.82 1020.69 15.33 o 4 5 2 951.91 908.78 14.24 o 5 5 2 27.40 34.53 6.17 o -5 6 2 25.88 26.70 7.57 o -4 6 2 839.97 850.30 16.41 o -3 6 2 397.64 395.44 9.08 o -2 6 2 264.07 286.82 7.51 o -1 6 2 815.41 786.79 13.67 o 0 6 2 40.33 45.88 6.07 o 1 6 2 795.48 758.79 13.96 o 2 6 2 270.65 258.55 15.93 o 3 6 2 410.77 412.20 11.23 o 4 6 2 832.43 846.97 17.12 o 5 6 2 25.00 29.00 10.62 o 6 6 2 56.94 64.75 10.92 o -6 7 2 17.78 -12.02 12.02 o -5 7 2 63.54 53.76 11.22 o -4 7 2 38.73 47.57 12.89 o -3 7 2 529.94 523.55 17.46 o -2 7 2 240.46 239.10 7.58 o -1 7 2 960.21 1008.97 47.85 o 0 7 2 5.87 3.79 9.86 o 1 7 2 889.34 897.01 24.30 o 2 7 2 243.23 226.26 10.15 o 3 7 2 578.21 586.95 17.46 o 4 7 2 36.86 46.49 12.14 o 5 7 2 67.23 68.18 15.93 o 6 7 2 15.24 13.65 17.16 o -5 8 2 210.68 238.47 18.57 o -4 8 2 263.99 263.54 18.57 o -3 8 2 27.65 22.75 10.10 o -2 8 2 287.55 294.97 10.10 o -1 8 2 299.80 295.50 10.15 o 0 8 2 633.92 643.29 16.10 o 1 8 2 305.80 280.14 16.69 o 2 8 2 274.42 270.65 12.14 o 3 8 2 29.74 15.93 8.58 o 4 8 2 280.36 258.66 33.38 o 5 8 2 202.25 175.60 25.03 o -3 9 2 357.91 321.43 20.05 o -2 9 2 190.70 183.77 15.67 o -1 9 2 733.29 723.41 37.96 o 0 9 2 0.88 4.96 12.13 o 1 9 2 781.28 778.59 25.21 o 2 9 2 186.78 202.33 16.77 o 3 9 2 318.68 310.60 27.31 o 0 0 3 9738.41 9803.01 205.04 o 0 1 3 1942.54 1892.14 18.37 o 1 1 3 294.94 340.21 6.44 o -1 2 3 78.90 91.35 4.74 o 0 2 3 9016.89 8460.04 62.94 o 1 2 3 57.95 81.93 4.29 o 2 2 3 2098.03 2352.61 22.36 o -2 3 3 1839.05 1831.40 38.11 o -1 3 3 1312.67 1327.16 15.99 o 0 3 3 309.62 332.56 6.44 o 1 3 3 1364.13 1379.57 23.60 o 2 3 3 1867.94 1838.34 18.29 o 3 3 3 299.65 321.72 7.29 o -3 4 3 813.93 841.78 20.51 o -2 4 3 713.52 693.38 9.49 o -1 4 3 835.19 864.64 10.17 o 0 4 3 40.38 30.22 3.90 o 1 4 3 809.14 832.11 11.25 o 2 4 3 729.37 691.58 21.27 o 3 4 3 881.48 903.00 12.64 o 4 4 3 434.39 450.63 18.22 o -4 5 3 792.46 780.06 13.84 o -3 5 3 80.49 78.64 5.83 o -2 5 3 685.72 659.19 10.74 o -1 5 3 984.96 1015.53 25.08 o 0 5 3 503.56 509.00 10.16 o 1 5 3 946.43 958.52 13.85 o 2 5 3 639.28 629.98 13.67 o 3 5 3 87.01 87.81 6.91 o 4 5 3 862.57 860.33 14.58 o 5 5 3 251.77 236.34 20.49 o -5 6 3 95.45 107.96 11.38 o -4 6 3 28.83 37.17 7.28 o -3 6 3 486.92 489.44 10.63 o -2 6 3 1426.39 1408.42 17.72 o -1 6 3 147.19 141.26 7.28 o 0 6 3 600.66 622.39 28.85 o 1 6 3 121.71 98.03 7.59 o 2 6 3 1411.34 1379.86 21.50 o 3 6 3 507.98 506.92 13.66 o 4 6 3 32.53 22.96 8.34 o 5 6 3 96.10 86.33 8.38 o 6 6 3 1343.04 1359.03 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