#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104860.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2104860_Fobs loop_ _publ_author_name 'P\'erez, O.' 'Malo, S.' 'Hervieu, M.' _publ_section_title ; The modulated structure of the calcium aluminate Ca~6~(AlO~2~)~12~·Bi~2~O~3~ ; _journal_coeditor_code SN5097 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 585 _journal_page_last 593 _journal_volume 66 _journal_year 2010 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 17.3892 _cell_length_b 17.3892 _cell_length_c 6.986 _exptl_crystal_F_000 1974 _reflns_d_resolution_high 0.5530 _[local]_cod_data_source_file sn5097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 687.11 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_ssg_operation_algebraic 'x1, x2, x3, x4' '-x2, x1-x2, x3, x4' '-x1, -x2, -x3, -x4' '-x1+x2, -x1, x3, x4' 'x2, -x1+x2, -x3, -x4' 'x1-x2, x1, -x3, -x4' 'x1+2/3, x2+1/3, x3+1/3, x4+2/3' '-x2+2/3, x1-x2+1/3, x3+1/3, x4+2/3' '-x1+2/3, -x2+1/3, -x3+1/3, -x4+2/3' '-x1+x2+2/3, -x1+1/3, x3+1/3, x4+2/3' 'x2+2/3, -x1+x2+1/3, -x3+1/3, -x4+2/3' 'x1-x2+2/3, x1+1/3, -x3+1/3, -x4+2/3' 'x1+1/3, x2+2/3, x3+2/3, x4+1/3' '-x2+1/3, x1-x2+2/3, x3+2/3, x4+1/3' '-x1+1/3, -x2+2/3, -x3+2/3, -x4+1/3' '-x1+x2+1/3, -x1+2/3, x3+2/3, x4+1/3' 'x2+1/3, -x1+x2+2/3, -x3+2/3, -x4+1/3' 'x1-x2+1/3, x1+2/3, -x3+2/3, -x4+1/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -4 5 0 0 128856.88 116809.19 1241.16 o -3 5 0 -1 431.26 345.42 21.01 o -2 5 0 1 755.82 560.82 23.64 o -1 5 0 0 187211.02 169255.58 1777.02 o 0 5 0 -1 28.27 18.39 18.39 < -5 6 0 -1 394.54 357.24 24.95 o -4 6 0 1 39.51 52.54 21.01 < -3 6 0 0 472113.84 405411.41 5153.75 o -2 6 0 -1 224.40 215.40 26.27 o -1 6 0 1 27.85 47.28 22.33 < 0 6 0 0 29880.42 23655.51 216.71 o -6 7 0 1 45.24 84.06 27.58 o -5 7 0 0 92785.32 81704.83 761.77 o -4 7 0 -1 2179.51 2064.65 49.91 o -3 7 0 1 2198.39 1738.93 45.97 o -2 7 0 0 83645.31 80392.75 751.26 o -1 7 0 -1 89.11 141.85 27.58 o 0 7 0 1 150.84 161.55 24.95 o -7 8 0 0 382939.81 355431.56 3712.96 o -6 8 0 -1 308.21 312.59 34.15 o -5 8 0 1 102.86 123.46 31.52 o -4 8 0 0 140865.03 132854.91 1572.13 o -3 8 0 -1 415.86 348.05 34.15 o -2 8 0 1 29.20 94.56 34.15 < -1 8 0 0 259214.02 242846.27 2562.43 o 0 8 0 -1 21.09 34.15 30.21 < -8 9 0 -1 71.35 69.61 40.72 < -7 9 0 1 832.94 802.48 45.97 o -6 9 0 0 25589.36 21232.30 235.10 o -5 9 0 -1 450.56 422.91 39.40 o -4 9 0 1 880.81 776.21 43.34 o -3 9 0 0 66664.97 64172.36 618.61 o -2 9 0 -1 747.77 642.25 40.72 o -1 9 0 1 28.32 30.21 36.77 < 0 9 0 0 114106.77 106579.16 1007.37 o -9 10 0 1 60.51 107.70 42.03 < -8 10 0 0 75203.95 69691.23 675.08 o -7 10 0 -1 0.41 39.40 39.40 < -6 10 0 1 199.52 156.29 42.03 o -5 10 0 0 89712.62 84105.71 805.11 o -4 10 0 -1 185.02 158.92 40.72 o -3 10 0 1 503.67 421.60 44.66 o -2 10 0 0 65626.44 61611.24 602.85 o -1 10 0 -1 297.94 249.54 39.40 o 0 10 0 1 2133.47 2052.83 59.10 o -10 11 0 0 17583.96 14882.05 183.87 o -9 11 0 -1 506.49 562.13 53.85 o -8 11 0 1 13.94 -15.76 45.97 < -7 11 0 0 70453.45 67013.22 654.07 o -6 11 0 -1 165.34 260.05 52.54 o -5 11 0 1 1060.09 1091.43 51.22 o -4 11 0 0 319189.28 304829.22 3536.97 o -3 11 0 -1 1948.67 1914.93 66.98 o -2 11 0 1 1758.70 1769.14 66.98 o -1 11 0 0 277257.94 265541.69 3102.23 o 0 11 0 -1 352.75 436.05 47.28 o -11 12 0 -1 106.56 93.25 53.85 < -10 12 0 1 343.22 455.75 56.48 o -9 12 0 0 150113.73 142736.86 1566.88 o -8 12 0 -1 316.00 413.72 53.85 o -7 12 0 1 133.93 179.93 52.54 o -6 12 0 0 83435.69 80915.48 736.81 o -5 12 0 -1 206.17 166.80 51.22 o -4 12 0 1 63.00 106.38 49.91 < -3 12 0 0 41658.31 38248.61 405.84 o -2 12 0 -1 301.70 292.89 47.28 o -1 12 0 1 238.08 383.51 51.22 o 0 12 0 0 64807.07 62585.78 596.28 o -12 13 0 1 15.00 44.66 63.04 < -11 13 0 0 54532.07 51134.31 530.61 o -10 13 0 -1 922.05 818.24 64.36 o -9 13 0 1 14.55 98.50 55.16 < -8 13 0 0 129371.13 130899.26 1233.28 o -7 13 0 -1 33.69 105.07 51.22 < -6 13 0 1 1296.91 1301.57 64.36 o -5 13 0 0 6044.97 5017.16 107.70 o -4 13 0 -1 3.69 148.41 56.48 < -3 13 0 1 467.82 568.70 66.98 o -2 13 0 0 146959.89 143352.84 1451.30 o -1 13 0 -1 419.73 454.43 59.10 o 0 13 0 1 206.93 298.14 63.04 o -13 14 0 0 29559.08 28400.80 337.54 o -12 14 0 -1 130.89 265.31 66.98 o -11 14 0 1 370.41 439.99 66.98 o -10 14 0 0 252878.20 249878.17 2678.01 o -9 14 0 -1 1358.31 1170.23 73.55 o -8 14 0 1 233.02 143.16 52.54 < -7 14 0 0 49855.77 47372.75 467.57 o -6 14 0 -1 1.64 107.70 55.16 < -5 14 0 1 30.37 56.48 61.73 < -4 14 0 0 47591.68 46105.33 487.27 o -3 14 0 -1 196.07 102.44 55.16 < -2 14 0 1 2.84 144.47 59.10 < -1 14 0 0 53218.12 52332.12 509.60 o 0 14 0 -1 429.69 256.11 70.92 o -14 15 0 -1 11.42 141.85 73.55 < -13 15 0 1 15.03 77.49 73.55 < -12 15 0 0 47677.54 46877.60 504.34 o -11 15 0 -1 50.90 -66.98 84.06 < -10 15 0 1 32.20 124.77 65.67 < -9 15 0 0 71941.77 70736.69 669.83 o -8 15 0 -1 680.66 709.23 68.30 o -7 15 0 1 108.62 47.28 66.98 < -6 15 0 0 98420.52 100148.80 981.10 o -5 15 0 -1 271.24 313.90 68.30 o -4 15 0 1 45.04 157.61 68.30 < -3 15 0 0 42184.09 40871.46 415.03 o -2 15 0 -1 368.68 458.37 66.98 o -1 15 0 1 314.40 639.62 80.12 o 0 15 0 0 111786.55 109347.80 1133.46 o -15 16 0 1 87.63 148.41 101.13 < -14 16 0 0 88627.91 88588.32 960.09 o -13 16 0 -1 632.03 525.36 81.43 o -12 16 0 1 252.92 390.08 80.12 o -11 16 0 0 11586.59 11167.78 185.19 o -10 16 0 -1 158.98 99.82 68.30 < -9 16 0 1 398.88 441.30 68.30 o -8 16 0 0 60241.71 59718.64 583.15 o -7 16 0 -1 44.63 110.32 65.67 < -6 16 0 1 88.75 -68.30 69.61 < -5 16 0 0 89775.06 89005.98 954.84 o -4 16 0 -1 85.85 81.43 66.98 < -3 16 0 1 957.70 1021.82 78.80 o -2 16 0 0 31301.96 30553.45 336.23 o -1 16 0 -1 563.58 471.51 86.68 o 0 16 0 1 416.78 643.56 102.44 o -16 17 0 0 85975.18 85936.59 1036.27 o -15 17 0 -1 4.23 210.14 97.19 < -14 17 0 1 281.04 263.99 89.31 < -13 17 0 0 9855.30 9371.05 177.31 o -12 17 0 -1 1258.42 1317.33 93.25 o -11 17 0 1 595.75 713.17 76.18 o -10 17 0 0 13393.34 12524.51 187.82 o -9 17 0 -1 36.09 225.90 84.06 < -8 17 0 1 2.63 199.64 73.55 < -7 17 0 0 64883.46 64544.04 677.71 o -6 17 0 -1 12.00 128.71 74.86 < -5 17 0 1 147.06 120.83 94.56 < -4 17 0 0 57496.19 57235.01 564.76 o -3 17 0 -1 288.51 428.17 84.06 o -2 17 0 1 1253.30 1216.20 99.82 o -1 17 0 0 6240.98 6090.20 144.47 o 0 17 0 -1 1707.49 1841.38 102.44 o -17 18 0 -1 17.93 260.05 48.60 o -16 18 0 1 121.14 215.40 77.49 < -15 18 0 0 44401.66 44162.82 588.40 o -14 18 0 -1 371.69 571.33 90.62 o -13 18 0 1 1975.24 2181.54 112.95 o -12 18 0 0 146582.45 145525.19 1522.22 o -11 18 0 -1 1006.17 1041.52 98.50 o -10 18 0 1 70.52 76.18 88.00 < -9 18 0 0 23973.32 23916.88 292.89 o -8 18 0 -1 561.48 541.12 86.68 o -7 18 0 1 56.47 70.92 80.12 < -6 18 0 0 41120.26 39508.16 462.31 o -5 18 0 -1 6.85 73.55 82.74 < -4 18 0 1 48.09 165.49 78.80 < -3 18 0 0 65544.20 65551.41 823.50 o -2 18 0 -1 1006.69 802.48 101.13 o -1 18 0 1 28.41 148.41 97.19 < 0 18 0 0 13559.40 13822.14 218.02 o -18 19 0 1 123.26 170.74 34.15 o -17 19 0 0 17761.25 17797.78 275.81 o -16 19 0 -1 192.09 547.68 179.93 o -15 19 0 1 274.73 312.59 101.13 o -14 19 0 0 18861.33 18353.35 306.02 o -13 19 0 -1 422.34 274.50 131.34 < -12 19 0 1 36.78 124.77 135.28 < -11 19 0 0 77165.30 75348.01 922.00 o -10 19 0 -1 547.00 627.80 132.65 o -9 19 0 1 1.75 143.16 157.61 < -8 19 0 0 38692.22 37201.84 527.98 o -7 19 0 -1 53.61 228.53 135.28 < -6 19 0 1 639.52 658.01 133.97 o -5 19 0 0 71146.73 70124.65 881.29 o -4 19 0 -1 4.04 -187.82 103.76 < -3 19 0 1 494.51 805.11 140.53 o -2 19 0 0 30632.29 31206.21 576.58 o -1 19 0 -1 192.13 242.98 61.73 o 0 19 0 1 411.96 591.03 49.91 o -19 20 0 0 28024.26 28098.72 522.73 o -18 20 0 -1 115.78 116.89 32.83 o -17 20 0 1 397.68 340.17 35.46 o -16 20 0 0 15767.64 15864.47 288.95 o -15 20 0 -1 236.07 218.02 152.35 < -14 20 0 1 0.71 -183.87 182.56 < -13 20 0 0 57215.18 56856.76 862.90 o -12 20 0 -1 79.57 -206.20 143.16 < -11 20 0 1 169.90 221.96 145.79 < -10 20 0 0 17699.63 17385.38 378.26 o -9 20 0 -1 280.05 285.01 162.86 < -8 20 0 1 395.55 151.04 154.98 < -7 20 0 0 15529.34 15651.70 341.48 o -6 20 0 -1 336.77 49.91 145.79 < -5 20 0 1 160.63 203.58 122.15 < -4 20 0 0 14951.16 14946.41 277.13 o -3 20 0 -1 11.39 65.67 45.97 < -2 20 0 1 277.25 154.98 48.60 o -1 20 0 0 49952.10 49224.63 897.05 o 0 20 0 -1 14.50 14.45 47.28 < -20 21 0 -1 258.81 190.44 47.28 o -19 21 0 1 155.27 320.47 49.91 o -18 21 0 0 55234.62 54633.19 998.18 o -17 21 0 -1 96.62 127.40 32.83 o -16 21 0 1 23.60 68.30 44.66 < -15 21 0 0 18755.73 19627.34 571.33 o -14 21 0 -1 353.09 617.29 194.38 o -13 21 0 1 91.78 59.10 42.03 < -12 21 0 0 43724.67 45449.95 828.75 o -11 21 0 -1 317.72 568.70 49.91 o -10 21 0 1 622.97 826.12 52.54 o -9 21 0 0 79339.64 82754.23 1486.76 o -8 21 0 -1 737.15 753.89 51.22 o -7 21 0 1 157.59 212.77 36.77 o -6 21 0 0 3970.07 4167.39 84.06 o -5 21 0 -1 1128.87 1041.52 45.97 o -4 21 0 1 419.33 362.50 48.60 o -3 21 0 0 30768.49 30549.51 567.39 o -2 21 0 -1 27.86 26.27 48.60 < -1 21 0 1 206.01 194.38 51.22 o 0 21 0 0 13473.37 13291.53 384.82 o -21 22 0 1 33.43 246.92 80.12 o -20 22 0 0 28374.73 27013.86 723.68 o -19 22 0 -1 125.27 391.39 84.06 o -18 22 0 1 378.80 520.10 51.22 o -17 22 0 0 85264.35 85658.14 1541.92 o -16 22 0 -1 1798.31 2021.31 74.86 o -15 22 0 1 0.64 101.13 57.79 < -14 22 0 0 12937.77 13296.79 263.99 o -13 22 0 -1 363.64 451.81 78.80 o -12 22 0 1 5.47 59.10 45.97 < -11 22 0 0 29766.16 30973.73 573.95 o -10 22 0 -1 323.98 286.32 51.22 o -9 22 0 1 50.74 -89.31 48.60 < -8 22 0 0 28820.18 29494.85 447.87 o -7 22 0 -1 233.84 285.01 39.40 o -6 22 0 1 60.57 30.21 49.91 < -5 22 0 0 63076.16 62591.03 1134.77 o -4 22 0 -1 331.64 295.51 52.54 o -3 22 0 1 305.22 428.17 82.74 o -2 22 0 0 40632.40 39835.19 1032.33 o -1 22 0 -1 170.78 24.95 88.00 < 0 22 0 1 299.89 380.88 89.31 o -22 23 0 0 12651.42 12842.35 376.94 o -21 23 0 -1 40.77 199.64 88.00 < -20 23 0 1 145.07 191.76 81.43 < -19 23 0 0 30069.55 29068.00 774.90 o -18 23 0 -1 2.49 288.95 52.54 o -17 23 0 1 626.42 719.74 57.79 o -16 23 0 0 6358.69 6362.07 144.47 o -15 23 0 -1 112.93 101.13 49.91 < -14 23 0 1 41.81 77.49 51.22 < -13 23 0 0 28500.48 29557.90 551.62 o -12 23 0 -1 440.83 633.06 53.85 o -11 23 0 1 322.15 407.15 53.85 o -10 23 0 0 54619.91 55205.82 1003.43 o -9 23 0 -1 124.32 158.92 40.72 o -8 23 0 1 182.81 278.44 39.40 o -7 23 0 0 32244.17 32750.76 496.46 o -6 23 0 -1 110.58 60.42 52.54 < -5 23 0 1 33.99 -7.88 81.43 < -4 23 0 0 16427.03 16581.58 325.72 o -3 23 0 -1 320.39 304.71 86.68 o -2 23 0 1 304.05 471.51 94.56 o -1 23 0 0 6794.00 7000.38 232.47 o 0 23 0 -1 4.93 120.83 89.31 < -23 24 0 -1 371.55 478.07 99.82 o -22 24 0 1 137.46 439.99 91.94 o -21 24 0 0 13441.99 14262.13 412.41 o -20 24 0 -1 140.22 525.36 90.62 o -19 24 0 1 206.63 160.23 90.62 < -18 24 0 0 5716.38 6052.11 141.85 o -17 24 0 -1 1.40 35.46 49.91 < -16 24 0 1 1411.35 1616.79 69.61 o -15 24 0 0 42895.92 44005.21 807.74 o -14 24 0 -1 36.30 -1.31 51.22 < -13 24 0 1 17.50 -68.30 51.22 < -12 24 0 0 9214.29 9881.96 206.20 o -11 24 0 -1 1524.46 1509.09 72.24 o -10 24 0 1 1419.58 1410.58 69.61 o -9 24 0 0 11054.95 11517.14 193.07 o -8 24 0 -1 159.34 78.80 51.22 < -7 24 0 1 47.19 127.40 40.72 o -6 24 0 0 33844.84 33234.08 619.92 o -5 24 0 -1 1063.07 949.58 63.04 o -4 24 0 1 120.36 315.21 86.68 o -3 24 0 0 10030.73 10693.64 324.41 o -2 24 0 -1 82.63 -77.49 78.80 < -1 24 0 1 278.00 174.68 94.56 < 0 24 0 0 16018.53 17001.87 484.64 o -24 25 0 1 603.88 362.50 93.25 o -23 25 0 0 38240.24 37296.41 987.67 o -22 25 0 -1 609.69 618.61 97.19 o -21 25 0 1 118.08 -70.92 88.00 < -20 25 0 0 9317.91 9765.07 303.39 o -19 25 0 -1 128.59 110.32 81.43 < -18 25 0 1 12.66 11.82 51.22 < -17 25 0 0 14370.70 14719.19 294.20 o -16 25 0 -1 58.60 10.51 51.22 < -15 25 0 1 83.99 -32.83 53.85 < -14 25 0 0 24495.63 25534.97 483.33 o -13 25 0 -1 176.08 355.93 55.16 o -12 25 0 1 155.12 221.96 55.16 o -11 25 0 0 31685.14 33687.20 626.49 o -10 25 0 -1 140.35 140.53 42.03 o -9 25 0 1 14.19 -17.07 43.34 < -8 25 0 0 7696.21 7864.59 141.85 o -7 25 0 -1 320.63 308.65 55.16 o -6 25 0 1 93.08 221.96 56.48 o -5 25 0 0 8575.06 8986.23 282.38 o -4 25 0 -1 6.33 48.60 88.00 < -3 25 0 1 2.82 154.98 90.62 < -2 25 0 0 29233.20 28953.74 780.16 o -1 25 0 -1 68.92 -97.19 88.00 < 0 25 0 1 154.68 199.64 94.56 < -25 26 0 0 10180.29 10666.06 330.97 o -23 26 0 1 474.39 413.72 97.19 o -22 26 0 0 7868.79 7876.41 260.05 o -21 26 0 -1 1.89 221.96 90.62 < -20 26 0 1 51.96 -77.49 90.62 < -19 26 0 0 22974.70 23025.08 629.11 o -18 26 0 -1 297.19 422.91 90.62 o -17 26 0 1 572.10 768.33 65.67 o -16 26 0 0 34874.27 34857.44 650.13 o -15 26 0 -1 83.38 123.46 53.85 < -14 26 0 1 11.16 102.44 53.85 < -13 26 0 0 14071.46 14838.71 298.14 o -12 26 0 -1 42.39 15.76 53.85 < -11 26 0 1 161.47 70.92 42.03 < -10 26 0 0 27020.23 27524.77 424.23 o -9 26 0 -1 777.98 908.87 51.22 o -8 26 0 1 4.36 164.17 56.48 < -7 26 0 0 11783.64 11988.65 355.93 o -6 26 0 -1 13.16 165.49 91.94 < -5 26 0 1 14.55 36.77 89.31 < -4 26 0 0 19212.81 19834.85 554.25 o -2 26 0 1 135.16 353.30 98.50 o -1 26 0 0 14640.53 15142.10 441.30 o 0 26 0 -1 5.16 13.13 95.88 < -26 27 0 -1 340.50 751.26 105.07 o -25 27 0 1 1.35 28.89 91.94 < -24 27 0 0 5943.78 6415.92 227.22 o -23 27 0 -1 586.57 562.13 98.50 o -22 27 0 1 2.79 317.84 94.56 o -21 27 0 0 12215.47 12671.61 375.63 o -19 27 0 1 44.41 -114.27 91.94 < -18 27 0 0 15801.44 15780.41 450.49 o -17 27 0 -1 1.93 195.70 56.48 o -16 27 0 1 802.15 764.39 63.04 o -15 27 0 0 4731.81 5294.29 132.65 o -14 27 0 -1 74.30 -49.91 55.16 < -13 27 0 1 150.24 26.27 56.48 < -12 27 0 0 18769.84 19476.30 309.96 o -11 27 0 -1 15.67 64.36 45.97 < -10 27 0 1 140.66 182.56 56.48 o -9 27 0 0 8702.83 9418.34 204.89 o -8 27 0 -1 95.71 -39.40 84.06 < -6 27 0 0 21891.93 22864.85 630.43 o -5 27 0 -1 15.06 -99.82 90.62 < -4 27 0 1 12.00 -88.00 91.94 < -3 27 0 0 11776.91 11485.62 351.99 o -2 27 0 -1 233.90 411.09 102.44 o -1 27 0 1 463.32 474.13 97.19 o 0 27 0 0 13693.13 13116.85 392.70 o -26 28 0 0 5339.72 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