#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015696.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_2015696_Fobs loop_ _publ_author_name 'Kolitsch, Uwe' 'Wierzbicka, Maria' 'Tillmanns, Ekkehart' _publ_section_title ; BaY~2~Si~3~O~10~: a new flux-grown trisilicate ; _journal_coeditor_code IZ3015 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i97 _journal_page_last i99 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.370 _cell_angle_gamma 90.000 _cell_length_a 5.3990 _cell_length_b 12.1790 _cell_length_c 6.8520 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.6603 _[local]_cod_data_source_file iz3015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' baysim in P2(1)/m = BaY2Si3O10' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.89 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 0 681.40 652.19 8.85 o 2 0 0 14967.15 14239.10 146.21 o 3 0 0 12759.94 12399.91 118.02 o 4 0 0 339.55 329.28 7.79 o 5 0 0 354.78 374.02 10.71 o 6 0 0 73.37 121.64 15.57 o 7 0 0 1970.84 1969.44 72.83 o 1 1 0 399.78 390.56 8.07 o 2 1 0 4568.35 4578.89 36.25 o 3 1 0 2191.20 2140.40 17.19 o 4 1 0 221.16 224.11 4.21 o 5 1 0 10784.66 10461.88 121.75 o 6 1 0 450.40 447.54 12.88 o 7 1 0 2607.18 2749.94 68.37 o 0 2 0 1498.38 1396.31 24.89 o 1 2 0 809.90 822.44 7.64 o 2 2 0 2580.98 2546.45 20.66 o 3 2 0 10.94 19.92 2.92 o 4 2 0 3761.25 3644.99 83.65 o 5 2 0 1566.50 1504.50 20.08 o 6 2 0 3764.14 3724.45 57.80 o 7 2 0 847.12 839.78 37.53 o 1 3 0 61945.57 58783.09 526.53 o 2 3 0 17381.46 17438.65 340.69 o 3 3 0 3413.49 3235.97 27.96 o 4 3 0 1944.42 2021.72 30.87 o 5 3 0 470.31 454.43 9.35 o 6 3 0 394.13 377.59 11.93 o 7 3 0 19.18 10.47 13.62 o 0 4 0 141.67 160.92 3.32 o 1 4 0 2588.34 2467.63 21.39 o 2 4 0 1474.69 1482.40 12.98 o 3 4 0 5087.44 5085.87 88.57 o 4 4 0 5866.11 5694.22 53.39 o 5 4 0 83.15 82.90 5.56 o 6 4 0 7890.61 8176.94 107.14 o 7 4 0 1473.78 1448.08 38.20 o 1 5 0 3302.31 3140.04 52.92 o 2 5 0 363.45 368.49 4.82 o 3 5 0 1834.03 1820.17 18.87 o 4 5 0 3332.84 3250.18 85.88 o 5 5 0 2369.57 2379.41 31.81 o 6 5 0 848.20 799.21 18.93 o 7 5 0 1551.40 1547.33 46.63 o 0 6 0 52058.45 53953.59 699.18 o 1 6 0 1326.76 1332.97 24.50 o 2 6 0 11857.79 12093.92 98.15 o 3 6 0 3412.42 3439.31 31.33 o 4 6 0 28.21 30.15 5.84 o 5 6 0 454.62 436.21 9.35 o 6 6 0 45.80 43.75 7.88 o 7 6 0 612.54 597.28 30.93 o 1 7 0 202.36 209.37 3.60 o 2 7 0 3872.71 3857.95 34.44 o 3 7 0 3596.46 3504.50 37.81 o 4 7 0 1809.66 1785.37 21.57 o 5 7 0 9001.30 9139.88 111.88 o 6 7 0 279.33 293.85 11.79 o 7 7 0 2932.69 3394.38 90.91 o 0 8 0 7223.05 7181.65 93.61 o 1 8 0 208.38 207.19 3.95 o 2 8 0 2355.16 2309.85 31.67 o 3 8 0 3274.29 3216.95 51.42 o 4 8 0 411.90 401.17 8.61 o 5 8 0 2171.23 2216.81 34.27 o 6 8 0 608.42 597.10 17.43 o 7 8 0 49.34 58.84 16.30 o 1 9 0 12937.85 12726.70 228.92 o 2 9 0 945.18 935.85 13.12 o 3 9 0 937.53 918.41 15.37 o 4 9 0 2065.33 1996.22 32.01 o 5 9 0 388.51 354.20 10.84 o 6 9 0 86.46 76.98 9.49 o 0 10 0 3078.24 2802.84 79.71 o 1 10 0 3912.67 3831.37 49.33 o 2 10 0 325.41 326.28 8.78 o 3 10 0 3266.40 3180.33 45.00 o 4 10 0 4405.66 4497.61 65.10 o 5 10 0 56.23 62.09 7.57 o 6 10 0 6078.43 6438.73 137.99 o 1 11 0 5238.42 5047.05 53.70 o 2 11 0 2089.98 1995.31 32.28 o 3 11 0 181.88 171.36 11.92 o 4 11 0 4213.24 4340.71 65.05 o 5 11 0 259.89 245.91 19.96 o 6 11 0 40.40 38.80 12.38 o 0 12 0 5263.08 5307.22 106.57 o 1 12 0 26.32 29.22 3.15 o 2 12 0 2546.98 2537.62 37.95 o 3 12 0 439.51 436.68 12.40 o 4 12 0 379.70 371.70 11.87 o 5 12 0 494.83 472.82 21.57 o 1 13 0 518.72 503.96 10.85 o 2 13 0 1645.04 1640.98 29.02 o 3 13 0 2439.10 2543.76 42.41 o 4 13 0 1624.79 1659.50 44.94 o 5 13 0 3592.79 4067.64 102.74 o 0 14 0 6357.99 6285.21 110.72 o 1 14 0 802.14 726.87 28.03 o 2 14 0 1886.80 1891.53 33.86 o 3 14 0 2479.50 2521.42 45.31 o 4 14 0 37.24 30.83 13.86 o 5 14 0 739.23 770.98 32.89 o 1 15 0 1075.83 1088.16 39.76 o 2 15 0 6.14 10.65 9.21 o 3 15 0 585.04 587.83 18.08 o 4 15 0 590.21 607.18 23.89 o 0 16 0 1101.08 1111.11 42.77 o 1 16 0 834.10 850.31 47.04 o 2 16 0 556.77 520.83 41.16 o 3 16 0 1355.29 1378.69 40.55 o 1 17 0 3662.41 3924.73 80.63 o 2 17 0 1702.63 1701.65 48.83 o 3 17 0 91.78 103.63 35.03 o 0 18 0 283.36 278.09 25.29 o 1 18 0 53.15 39.99 28.46 o -8 0 1 53.46 33.57 30.65 o -7 0 1 2420.13 2415.73 65.58 o -6 0 1 2416.16 2403.37 54.37 o -5 0 1 2889.22 2772.82 43.22 o -4 0 1 33014.34 33635.03 384.91 o -3 0 1 180.46 195.25 3.90 o -2 0 1 37794.89 35013.69 414.23 o -1 0 1 2380.01 2239.53 23.11 o 0 0 1 460.61 466.71 13.25 o 1 0 1 2521.97 2366.35 24.47 o 2 0 1 242.99 337.64 6.33 o 3 0 1 642.73 656.74 10.73 o 4 0 1 51.29 53.03 5.84 o 5 0 1 1602.58 1611.74 34.22 o 6 0 1 893.85 913.30 33.16 o 7 0 1 131.11 145.01 15.08 o -8 1 1 328.03 318.78 19.97 o -7 1 1 1889.59 1986.64 40.50 o -6 1 1 106.91 119.34 14.35 o -5 1 1 137.34 132.81 5.11 o -4 1 1 1468.51 1441.20 13.83 o -3 1 1 1118.93 1088.29 11.15 o -2 1 1 1966.34 1847.69 16.31 o -1 1 1 1996.09 1910.65 15.87 o 0 1 1 1658.92 1682.37 15.15 o 1 1 1 18040.23 16816.58 314.12 o 2 1 1 409.58 353.85 9.27 o 3 1 1 15790.71 15561.04 144.63 o 4 1 1 2662.47 2559.14 39.54 o 5 1 1 1850.63 1839.60 27.65 o 6 1 1 2242.18 2298.48 54.07 o 7 1 1 100.83 115.05 9.80 o -7 2 1 276.75 263.59 12.82 o -6 2 1 332.66 323.42 25.08 o -5 2 1 460.68 427.76 7.58 o -4 2 1 1219.89 1170.11 13.12 o -3 2 1 870.56 896.32 9.81 o -2 2 1 1290.04 1220.85 61.62 o -1 2 1 719.27 759.78 6.75 o 0 2 1 4289.10 4293.48 35.41 o 1 2 1 6594.79 7016.97 62.32 o 2 2 1 21760.61 21773.57 152.22 o 3 2 1 1017.98 1002.39 11.48 o 4 2 1 6809.92 6769.37 69.43 o 5 2 1 1201.36 1193.48 18.42 o 6 2 1 784.07 752.33 18.01 o 7 2 1 677.58 681.46 31.67 o -7 3 1 41.58 41.10 8.99 o -6 3 1 3218.55 3147.32 49.64 o -5 3 1 11142.97 10768.90 113.60 o -4 3 1 310.79 314.46 5.96 o -3 3 1 40797.36 39228.08 1290.26 o -2 3 1 2067.76 2047.22 17.58 o -1 3 1 10625.65 10504.54 102.34 o 0 3 1 3176.17 3098.38 25.02 o 1 3 1 227.32 320.66 3.79 o 2 3 1 6.66 14.94 1.72 o 3 3 1 48.03 59.78 2.56 o 4 3 1 2023.53 2014.28 26.95 o 5 3 1 131.96 138.34 6.92 o 6 3 1 65.13 95.91 28.22 o 7 3 1 2279.26 2392.72 57.03 o -7 4 1 203.50 180.10 10.49 o -6 4 1 1934.59 1907.65 32.97 o -5 4 1 1126.88 1048.43 24.41 o -4 4 1 376.03 368.65 7.14 o -3 4 1 8.97 16.39 2.06 o -2 4 1 119.55 116.42 3.16 o -1 4 1 6841.32 6500.78 82.04 o 0 4 1 5487.71 5264.10 40.50 o 1 4 1 2174.43 2326.56 30.86 o 2 4 1 21462.40 21579.22 167.84 o 3 4 1 3441.04 3348.67 27.98 o 4 4 1 9555.44 9423.33 87.04 o 5 4 1 2418.83 2491.52 45.56 o 6 4 1 60.07 53.55 7.92 o 7 4 1 1093.21 1144.86 58.28 o -7 5 1 626.22 594.80 22.50 o -6 5 1 394.97 388.23 28.24 o -5 5 1 171.36 152.67 5.82 o -4 5 1 68.37 74.22 3.16 o -3 5 1 768.33 751.69 8.95 o -2 5 1 401.26 437.12 5.39 o -1 5 1 14722.26 15357.60 292.16 o 0 5 1 50.69 35.76 3.16 o 1 5 1 3366.37 3212.43 26.96 o 2 5 1 4862.97 4947.69 42.05 o 3 5 1 7073.29 7019.84 54.24 o 4 5 1 862.61 845.94 11.37 o 5 5 1 3850.31 3812.74 52.97 o 6 5 1 216.75 218.06 27.50 o 7 5 1 472.83 468.79 20.78 o -7 6 1 1288.33 1338.20 39.89 o -6 6 1 2562.99 2588.73 44.70 o -5 6 1 1750.71 1679.06 25.91 o -4 6 1 17788.39 17350.59 175.03 o -3 6 1 230.64 208.96 4.09 o -2 6 1 18023.23 17980.82 134.96 o -1 6 1 2682.25 2631.99 53.57 o 0 6 1 619.63 605.52 11.47 o 1 6 1 1014.30 1019.45 13.69 o 2 6 1 85.40 107.43 3.65 o 3 6 1 183.97 201.06 4.13 o 4 6 1 770.05 749.40 32.67 o 5 6 1 1599.02 1577.79 49.11 o 6 6 1 809.02 797.49 20.19 o 7 6 1 284.71 245.85 16.18 o -7 7 1 1796.98 1783.33 50.30 o -6 7 1 1058.81 1057.95 28.54 o -5 7 1 587.58 578.43 27.04 o -4 7 1 1378.91 1325.60 16.20 o -3 7 1 549.39 528.52 9.84 o -2 7 1 3711.66 3589.13 30.41 o -1 7 1 555.36 518.76 6.32 o 0 7 1 8395.22 8237.04 66.73 o 1 7 1 16740.79 17011.22 191.09 o 2 7 1 20.32 25.58 2.43 o 3 7 1 14699.68 14878.93 167.51 o 4 7 1 3765.24 3854.05 42.44 o 5 7 1 116.75 118.05 6.88 o 6 7 1 3245.49 3486.61 103.47 o -7 8 1 1251.00 1314.45 124.89 o -6 8 1 42.51 38.57 7.54 o -5 8 1 79.45 86.19 7.48 o -4 8 1 2714.61 2667.20 35.38 o -3 8 1 386.59 372.48 19.73 o -2 8 1 3164.04 3156.88 28.51 o -1 8 1 824.08 818.35 9.76 o 0 8 1 1304.43 1320.12 13.72 o 1 8 1 9008.94 9050.22 72.66 o 2 8 1 5870.70 5681.39 54.84 o 3 8 1 197.07 205.66 4.98 o 4 8 1 2793.11 2776.55 37.11 o 5 8 1 33.20 33.92 7.08 o 6 8 1 1695.81 1723.08 43.02 o -7 9 1 311.21 296.48 33.83 o -6 9 1 1399.00 1415.22 130.09 o -5 9 1 3637.08 3604.87 70.98 o -4 9 1 31.19 30.55 4.86 o -3 9 1 14305.63 14244.49 317.31 o -2 9 1 386.36 377.39 13.64 o -1 9 1 2755.45 2727.79 30.00 o 0 9 1 2232.19 2175.33 24.29 o 1 9 1 137.08 134.24 4.77 o 2 9 1 11.95 15.61 3.60 o 3 9 1 245.28 242.26 6.82 o 4 9 1 863.02 837.06 15.17 o 5 9 1 645.46 643.14 20.95 o 6 9 1 30.94 26.90 10.30 o -6 10 1 1017.88 1005.94 49.01 o -5 10 1 1411.81 1440.89 27.61 o -4 10 1 441.67 410.76 20.94 o -3 10 1 182.11 208.99 12.17 o -2 10 1 362.54 337.20 17.29 o -1 10 1 9322.99 9290.34 125.67 o 0 10 1 3791.79 3721.11 45.14 o 1 10 1 2052.13 1993.48 27.44 o 2 10 1 16288.50 16574.08 289.85 o 3 10 1 1656.65 1607.57 24.22 o 4 10 1 3137.97 3093.42 48.72 o 5 10 1 3393.10 3423.96 64.54 o 6 10 1 498.97 479.48 18.90 o -6 11 1 1647.69 1702.19 42.96 o -5 11 1 554.87 546.08 28.98 o -4 11 1 34.63 35.30 12.41 o -3 11 1 4339.47 4423.64 73.66 o -2 11 1 615.01 619.79 13.89 o -1 11 1 2476.00 2445.91 31.42 o 0 11 1 3103.90 2993.97 38.00 o 1 11 1 474.66 453.33 9.95 o 2 11 1 1443.36 1473.44 21.78 o 3 11 1 1274.25 1253.08 21.13 o 4 11 1 30.48 32.94 8.03 o 5 11 1 1893.96 1906.95 69.64 o 6 11 1 7.21 6.72 12.20 o -6 12 1 821.66 841.17 43.86 o -5 12 1 65.34 76.90 9.94 o -4 12 1 4259.23 4288.89 79.69 o -3 12 1 5.99 11.34 7.54 o -2 12 1 3305.80 3290.46 41.90 o -1 12 1 503.31 495.39 11.12 o 0 12 1 262.71 259.15 7.69 o 1 12 1 1296.64 1256.14 18.54 o 2 12 1 643.76 610.55 20.23 o 3 12 1 46.69 47.27 6.54 o 4 12 1 1014.90 1023.55 26.58 o 5 12 1 120.10 119.37 12.90 o -5 13 1 353.53 328.41 17.33 o -4 13 1 279.14 244.14 13.31 o -3 13 1 328.81 342.87 31.89 o -2 13 1 2972.23 3045.46 39.83 o -1 13 1 1186.38 1163.28 48.33 o 0 13 1 5273.26 5210.79 70.97 o 1 13 1 8014.53 8073.76 101.66 o 2 13 1 4.74 4.24 7.54 o 3 13 1 6067.16 6172.10 88.51 o 4 13 1 2385.47 2413.92 51.67 o 5 13 1 11.45 7.53 12.38 o -5 14 1 867.90 849.68 44.60 o -4 14 1 3298.91 3391.80 73.15 o -3 14 1 94.73 86.38 9.90 o -2 14 1 2868.38 2780.39 92.65 o -1 14 1 2069.03 1989.05 33.66 o 0 14 1 99.18 105.85 12.65 o 1 14 1 2016.70 2043.43 95.62 o 2 14 1 117.01 113.87 10.95 o 3 14 1 29.94 6.74 7.44 o 4 14 1 1266.66 1271.22 37.77 o -4 15 1 5.30 18.86 9.12 o -3 15 1 961.46 955.78 27.13 o -2 15 1 164.80 174.09 13.38 o -1 15 1 1549.11 1564.09 33.03 o 0 15 1 77.02 74.90 8.35 o 1 15 1 304.74 276.39 11.68 o 2 15 1 388.02 367.08 27.75 o 3 15 1 1101.58 1185.17 52.68 o 4 15 1 12.61 20.10 12.71 o -4 16 1 185.90 180.12 24.57 o -3 16 1 246.49 255.02 38.45 o -2 16 1 420.98 427.54 19.23 o -1 16 1 3492.94 3638.16 63.76 o 0 16 1 2126.25 2143.39 67.73 o 1 16 1 735.91 704.86 39.23 o 2 16 1 4814.48 5062.66 98.19 o 3 16 1 773.36 799.12 23.80 o -3 17 1 4330.19 4665.33 264.81 o -2 17 1 768.76 723.73 25.97 o -1 17 1 457.08 459.16 25.57 o 0 17 1 1740.01 1713.13 47.36 o 1 17 1 38.48 35.97 12.69 o 2 17 1 71.97 69.79 12.70 o -1 18 1 10.95 24.48 14.43 o 0 18 1 284.06 299.98 25.31 o 1 18 1 633.21 662.78 26.22 o -8 0 2 5237.72 5245.88 173.80 o -7 0 2 6.92 8.27 10.22 o -6 0 2 10597.46 10134.49 168.86 o -5 0 2 135.84 140.16 7.30 o -4 0 2 699.75 696.14 14.15 o -3 0 2 2336.16 2295.87 31.02 o -2 0 2 2703.13 3173.89 32.22 o -1 0 2 3360.14 3482.12 34.12 o 0 0 2 381.57 415.98 7.32 o 1 0 2 5960.86 5273.70 51.75 o 2 0 2 1595.11 1573.91 18.15 o 3 0 2 140.00 181.55 5.35 o 4 0 2 12203.10 12557.52 148.87 o 5 0 2 5779.06 5840.66 110.79 o 6 0 2 2347.57 2364.70 61.66 o 7 0 2 5543.19 5975.41 162.11 o -8 1 2 275.68 243.52 41.62 o -7 1 2 252.40 267.29 13.63 o -6 1 2 667.54 627.35 12.92 o -5 1 2 1376.76 1317.44 31.76 o -4 1 2 2107.81 2020.35 19.55 o -3 1 2 8096.05 7901.20 60.27 o -2 1 2 1601.67 1701.10 13.51 o -1 1 2 31120.52 30184.00 193.84 o 0 1 2 5272.32 5193.21 77.51 o 1 1 2 6507.42 6017.68 43.26 o 2 1 2 5533.87 5581.96 54.32 o 3 1 2 672.32 661.89 7.76 o 4 1 2 127.60 143.37 5.35 o 5 1 2 350.99 349.14 9.57 o 6 1 2 149.67 153.41 11.19 o 7 1 2 782.63 782.18 22.40 o -8 2 2 0.07 30.08 26.75 o -7 2 2 3.32 9.70 16.05 o -6 2 2 716.53 692.26 43.38 o -5 2 2 374.56 400.76 7.21 o -4 2 2 3203.97 3084.80 33.25 o -3 2 2 103.52 120.96 4.38 o -2 2 2 12254.41 11894.35 89.37 o -1 2 2 3899.32 3908.17 27.33 o 0 2 2 30620.78 29764.35 688.63 o 1 2 2 1127.28 1095.60 8.93 o 2 2 2 3959.67 3936.55 29.58 o 3 2 2 1414.73 1426.07 13.32 o 4 2 2 450.96 441.11 8.09 o 5 2 2 157.66 151.94 7.60 o 6 2 2 1419.69 1457.93 42.47 o 7 2 2 130.19 139.62 22.38 o -8 3 2 316.72 333.95 35.54 o -7 3 2 7746.04 7562.90 137.67 o -6 3 2 298.88 283.68 9.74 o -5 3 2 8722.14 8797.73 221.54 o -4 3 2 142.44 163.03 4.91 o -3 3 2 16.84 27.14 3.41 o -2 3 2 188.63 201.24 4.38 o -1 3 2 471.45 464.03 4.10 o 0 3 2 266.30 186.94 2.41 o 1 3 2 2778.83 2936.67 22.55 o 2 3 2 5825.39 5909.19 45.18 o 3 3 2 4878.00 4922.45 83.30 o 4 3 2 2779.03 2828.68 35.02 o 5 3 2 7322.61 7519.82 101.10 o 6 3 2 6426.97 6875.18 92.97 o 7 3 2 408.34 409.43 17.66 o -7 4 2 6.38 -0.96 16.54 o -6 4 2 75.18 86.22 12.41 o -5 4 2 2572.25 2467.82 32.24 o -4 4 2 4682.46 4590.27 128.94 o -3 4 2 2275.58 2255.17 19.80 o -2 4 2 21389.18 21344.73 146.85 o -1 4 2 5488.75 5718.43 41.12 o 0 4 2 18818.65 19103.48 140.05 o 1 4 2 5899.02 5869.24 46.57 o 2 4 2 9.51 18.13 3.89 o 3 4 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