#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013137.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_2013137_Fobs loop_ _publ_author_name 'Skellern, Matthew G.' 'Howie, R. Alan' 'Lachowski, Eric E.' 'Skakle, Janet M. S.' _publ_section_title ; Barium-deficient celsian, Ba~1{-~x}Al~2{-~2x}Si~2+2x~O~8~ (x = 0.20 or 0.06) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i11 _journal_page_last i14 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.418 _cell_angle_gamma 90.000 _cell_length_a 8.6090 _cell_length_b 13.0658 _cell_length_c 7.2047 _exptl_crystal_F_000 652.26 _reflns_d_resolution_high 0.6611 _[local]_cod_data_source_file fg1678Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' js207a Ba deficient?' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.11 _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' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, 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 2 0 0 13751.09 14814.77 221.75 o 4 0 0 34362.95 32387.49 392.60 o 6 0 0 6453.49 6321.74 177.07 o 8 0 0 6.42 15.84 21.00 o 10 0 0 6581.53 6845.48 212.47 o 1 1 0 18.53 80.57 7.32 o 3 1 0 12249.68 11629.45 73.39 o 5 1 0 5466.26 5607.41 49.01 o 7 1 0 15456.96 15347.99 208.20 o 9 1 0 5029.78 5245.42 136.04 o 11 1 0 2973.07 2848.00 159.20 o 0 2 0 5763.89 6169.14 183.76 o 2 2 0 52643.86 50507.01 393.63 o 4 2 0 28.96 36.31 9.42 o 6 2 0 5328.63 5264.14 66.90 o 8 2 0 673.87 693.15 27.43 o 10 2 0 157.45 218.25 40.99 o 1 3 0 16816.00 17977.51 84.84 o 3 3 0 4185.96 5135.57 68.39 o 5 3 0 14738.28 15182.70 90.06 o 7 3 0 114.81 159.36 20.04 o 9 3 0 4754.10 4763.65 124.26 o 11 3 0 41.21 -11.91 58.92 o 0 4 0 1170.33 1380.65 23.54 o 2 4 0 1257.75 1245.25 23.81 o 4 4 0 760.14 752.32 20.32 o 6 4 0 5566.61 5512.78 95.50 o 8 4 0 1075.15 1001.15 35.99 o 10 4 0 73.33 94.41 41.35 o 1 5 0 609.57 827.95 15.79 o 3 5 0 8554.44 8910.53 79.08 o 5 5 0 343.03 329.50 17.34 o 7 5 0 4102.44 4067.33 63.53 o 9 5 0 270.61 281.40 44.26 o 11 5 0 2001.90 1982.27 119.08 o 0 6 0 56801.98 56797.49 918.69 o 2 6 0 563.34 588.70 20.55 o 4 6 0 11267.05 10719.18 67.33 o 6 6 0 619.71 613.66 28.13 o 8 6 0 837.20 786.19 34.01 o 10 6 0 1221.18 1287.74 81.07 o 1 7 0 16.76 25.58 9.39 o 3 7 0 3356.97 3327.17 48.46 o 5 7 0 3954.06 3993.89 66.13 o 7 7 0 5994.74 5854.14 79.94 o 9 7 0 5158.72 5078.36 198.63 o 0 8 0 21062.39 20344.48 123.73 o 2 8 0 53312.22 49990.67 218.75 o 4 8 0 49.27 79.14 16.38 o 6 8 0 1446.81 1487.40 42.03 o 8 8 0 3250.51 3291.16 86.85 o 10 8 0 771.04 846.70 72.17 o 1 9 0 3915.19 3879.48 90.86 o 3 9 0 3348.63 3196.13 54.55 o 5 9 0 11993.78 11321.20 106.32 o 7 9 0 4327.85 4338.26 90.10 o 9 9 0 5321.98 5045.75 107.17 o 0 10 0 18227.97 17384.03 122.08 o 2 10 0 2701.15 2783.98 48.52 o 4 10 0 5772.31 5597.00 83.14 o 6 10 0 67.82 74.53 18.53 o 8 10 0 78.64 101.47 28.63 o 10 10 0 1001.80 1084.82 80.88 o 1 11 0 54.26 47.62 15.87 o 3 11 0 6824.57 6433.93 120.25 o 5 11 0 823.11 753.83 33.05 o 7 11 0 3205.28 3210.12 68.60 o 9 11 0 207.80 252.84 37.34 o 0 12 0 806.91 821.04 51.39 o 2 12 0 169.85 160.15 19.79 o 4 12 0 880.14 853.57 34.67 o 6 12 0 549.35 516.07 32.11 o 8 12 0 647.09 668.38 46.74 o 1 13 0 472.36 458.97 30.43 o 3 13 0 4.99 8.70 16.93 o 5 13 0 689.65 700.98 35.31 o 7 13 0 27.15 22.80 23.54 o 0 14 0 458.98 414.92 54.53 o 2 14 0 4930.67 4719.82 88.27 o 4 14 0 71.06 47.10 19.19 o 6 14 0 839.60 835.45 39.98 o 8 14 0 111.85 84.84 30.78 o 1 15 0 128.18 174.69 32.79 o 3 15 0 541.25 496.46 35.41 o 5 15 0 768.96 694.53 36.03 o 7 15 0 1400.83 1313.47 59.10 o 0 16 0 13280.65 14348.42 301.47 o 2 16 0 963.36 971.68 58.37 o 4 16 0 3217.50 3049.07 78.73 o 6 16 0 285.94 271.55 30.30 o 1 17 0 30.28 76.34 32.72 o 3 17 0 3132.44 3281.47 105.43 o 5 17 0 1298.60 1230.60 56.33 o 0 18 0 1103.34 955.81 87.75 o 2 18 0 3140.01 3057.10 109.68 o 4 18 0 130.89 123.79 36.34 o 1 19 0 750.21 778.30 59.51 o 3 19 0 107.05 153.90 37.10 o -10 0 1 113.45 119.59 32.64 o -8 0 1 6632.03 6551.46 103.39 o -6 0 1 202.09 200.82 20.89 o -4 0 1 20255.52 21481.89 290.81 o -2 0 1 1573.22 1775.93 23.70 o 0 0 1 2913.23 3331.23 47.63 o 2 0 1 228.60 217.80 14.73 o 4 0 1 57.07 52.52 14.54 o 6 0 1 259.50 220.92 22.54 o 8 0 1 415.94 433.67 43.37 o 10 0 1 41.20 -14.42 57.04 o -11 1 1 1304.04 1288.62 105.30 o -9 1 1 684.96 735.18 31.09 o -7 1 1 1433.20 1501.35 30.29 o -5 1 1 125.86 155.58 11.87 o -3 1 1 61.67 96.81 14.30 o -1 1 1 1385.20 1514.27 25.07 o 1 1 1 576.82 652.97 21.38 o 3 1 1 15054.85 15737.08 179.90 o 5 1 1 6709.04 6488.41 52.28 o 7 1 1 3318.20 3284.98 62.53 o 9 1 1 511.30 477.92 41.27 o -12 2 1 236.94 258.85 76.46 o -10 2 1 1129.75 1070.06 52.16 o -8 2 1 559.15 532.12 24.43 o -6 2 1 16103.89 16200.89 111.73 o -4 2 1 6551.77 6422.66 90.72 o -2 2 1 16879.35 16960.74 195.13 o 0 2 1 6510.04 6918.81 54.66 o 2 2 1 4471.37 4656.04 34.15 o 4 2 1 173.93 187.94 12.02 o 6 2 1 3474.87 3397.45 41.85 o 8 2 1 1547.14 1634.89 60.46 o 10 2 1 2726.46 2524.59 148.54 o -11 3 1 1841.10 1941.38 92.43 o -9 3 1 8901.40 8951.56 102.76 o -7 3 1 4750.28 4654.82 56.54 o -5 3 1 2383.80 2268.22 28.12 o -3 3 1 7556.22 7857.47 134.59 o -1 3 1 10161.58 10335.50 87.21 o 1 3 1 38154.39 37426.83 273.41 o 3 3 1 14520.38 13913.15 83.15 o 5 3 1 14785.99 14926.27 144.40 o 7 3 1 1644.39 1628.97 49.03 o 9 3 1 307.80 297.17 45.55 o 11 3 1 1.07 15.67 62.05 o -10 4 1 83.28 53.73 27.04 o -8 4 1 2201.11 2186.35 49.49 o -6 4 1 18388.37 18087.87 136.84 o -4 4 1 23983.67 23157.90 307.49 o -2 4 1 39161.81 38539.00 271.21 o 0 4 1 20158.17 19495.29 233.40 o 2 4 1 11930.16 12708.56 154.02 o 4 4 1 1554.18 1561.82 24.54 o 6 4 1 8151.93 8154.67 73.45 o 8 4 1 9713.31 9976.35 179.50 o 10 4 1 3997.42 4293.06 151.36 o -11 5 1 4099.79 4627.97 204.01 o -9 5 1 5747.80 5694.41 85.87 o -7 5 1 6926.61 6778.26 81.75 o -5 5 1 711.29 688.34 26.37 o -3 5 1 3449.98 3419.72 59.01 o -1 5 1 11829.88 11487.64 165.70 o 1 5 1 16338.20 15080.67 92.67 o 3 5 1 24863.47 25045.15 305.57 o 5 5 1 10790.80 10522.45 90.19 o 7 5 1 3187.01 3221.65 76.70 o 9 5 1 202.70 270.10 48.30 o -10 6 1 232.64 349.47 37.56 o -8 6 1 4553.25 4443.28 72.47 o -6 6 1 3974.39 3859.73 60.35 o -4 6 1 26669.20 25774.04 269.50 o -2 6 1 7885.37 7288.41 89.23 o 0 6 1 11262.15 11324.70 64.40 o 2 6 1 1302.55 1289.73 29.22 o 4 6 1 752.32 740.07 22.36 o 6 6 1 2013.45 1998.42 44.12 o 8 6 1 3893.46 3707.26 115.79 o 10 6 1 904.90 895.62 111.25 o -11 7 1 1135.35 1121.42 80.20 o -9 7 1 858.62 763.14 37.44 o -7 7 1 1337.91 1270.70 40.34 o -5 7 1 138.84 126.74 22.34 o -3 7 1 11.03 3.24 13.00 o -1 7 1 1105.66 1028.79 19.88 o 1 7 1 1222.22 1204.61 34.83 o 3 7 1 8047.34 8055.14 102.60 o 5 7 1 6536.04 6575.77 76.51 o 7 7 1 2307.15 2261.58 63.40 o 9 7 1 348.65 362.59 53.16 o -10 8 1 1368.71 1399.09 63.50 o -8 8 1 76.23 86.06 22.31 o -6 8 1 5470.99 5289.62 74.37 o -4 8 1 467.63 489.29 24.88 o -2 8 1 1142.03 1130.89 23.40 o 0 8 1 292.67 275.28 14.58 o 2 8 1 160.49 151.77 17.23 o 4 8 1 1257.39 1210.45 34.96 o 6 8 1 316.28 298.48 24.99 o 8 8 1 129.86 107.84 40.02 o 10 8 1 891.64 1052.90 80.16 o -9 9 1 859.66 864.62 41.11 o -7 9 1 115.24 141.64 23.07 o -5 9 1 161.03 174.75 19.92 o -3 9 1 550.56 536.59 28.75 o -1 9 1 170.96 147.43 13.43 o 1 9 1 1513.00 1562.86 34.81 o 3 9 1 2756.24 2580.36 48.05 o 5 9 1 2439.53 2392.96 55.82 o 7 9 1 1101.19 1089.26 49.98 o 9 9 1 214.79 247.28 50.05 o -10 10 1 44.78 40.72 29.86 o -8 10 1 1934.29 1903.28 54.62 o -6 10 1 1684.40 1607.25 45.57 o -4 10 1 3426.27 3375.92 73.01 o -2 10 1 1125.56 1103.47 32.19 o 0 10 1 1457.98 1411.80 28.46 o 2 10 1 2847.96 2665.39 48.95 o 4 10 1 0.37 -1.15 16.70 o 6 10 1 53.20 63.90 24.87 o 8 10 1 1630.50 1746.59 87.70 o -9 11 1 1738.05 1651.25 66.09 o -7 11 1 2490.72 2475.50 90.59 o -5 11 1 183.88 187.51 28.26 o -3 11 1 791.75 734.36 30.08 o -1 11 1 3320.73 3184.47 51.84 o 1 11 1 5503.98 5441.05 94.22 o 3 11 1 5995.82 5793.78 76.91 o 5 11 1 3701.50 3555.23 65.42 o 7 11 1 752.69 760.03 47.07 o 9 11 1 243.56 222.95 50.27 o -8 12 1 1133.95 1136.00 47.46 o -6 12 1 5042.51 4844.25 95.08 o -4 12 1 9953.54 9856.01 166.15 o -2 12 1 9209.29 9133.01 113.30 o 0 12 1 5676.51 5393.10 132.92 o 2 12 1 1351.37 1272.89 37.81 o 4 12 1 573.71 525.22 29.58 o 6 12 1 2964.18 2962.85 78.94 o 8 12 1 3588.79 3655.38 125.36 o -9 13 1 2692.84 2594.06 147.11 o -7 13 1 2103.02 2099.77 59.85 o -5 13 1 183.46 171.08 23.03 o -3 13 1 609.41 562.62 29.17 o -1 13 1 2476.93 2496.79 78.44 o 1 13 1 5602.44 5435.41 87.61 o 3 13 1 6478.51 6423.28 86.12 o 5 13 1 5360.55 5074.85 82.79 o 7 13 1 1116.20 1075.61 55.31 o -8 14 1 139.48 135.98 28.88 o -6 14 1 4517.03 4467.63 82.85 o -4 14 1 4306.31 4192.31 79.49 o -2 14 1 5336.46 5267.14 91.07 o 0 14 1 2305.41 2376.00 80.20 o 2 14 1 147.98 164.71 25.19 o 4 14 1 71.00 78.78 20.93 o 6 14 1 2204.26 2230.63 71.62 o -7 15 1 359.84 369.79 34.01 o -5 15 1 51.73 76.73 22.96 o -3 15 1 111.63 112.40 26.12 o -1 15 1 461.53 440.15 41.42 o 1 15 1 717.34 684.79 48.08 o 3 15 1 2950.42 2846.75 95.29 o 5 15 1 1335.60 1390.24 70.02 o 7 15 1 963.61 1029.12 61.60 o -6 16 1 102.91 99.52 25.40 o -4 16 1 910.38 939.22 49.60 o -2 16 1 11.68 9.78 30.71 o 0 16 1 193.34 215.72 35.90 o 2 16 1 296.26 308.04 40.77 o 4 16 1 33.33 12.86 22.99 o 6 16 1 49.17 23.50 26.24 o -5 17 1 10.73 -2.93 27.20 o -3 17 1 13.10 14.16 29.60 o -1 17 1 79.77 93.95 32.32 o 1 17 1 164.61 152.17 35.43 o 3 17 1 271.36 261.85 40.02 o 5 17 1 526.26 555.04 51.83 o -4 18 1 61.62 77.49 34.12 o -2 18 1 239.21 240.42 40.46 o 0 18 1 83.76 72.00 32.11 o 2 18 1 376.45 349.99 47.01 o 4 18 1 72.64 67.57 44.50 o -3 19 1 243.11 274.54 43.88 o -1 19 1 135.26 134.73 38.24 o 1 19 1 630.30 707.15 83.67 o -10 0 2 6045.96 6125.11 124.44 o -8 0 2 7285.71 7574.35 102.68 o -6 0 2 47520.38 48057.39 303.56 o -4 0 2 18777.76 20715.06 211.85 o -2 0 2 41498.43 43635.06 314.01 o 0 0 2 38378.99 40986.04 644.31 o 2 0 2 7589.57 8766.50 153.56 o 4 0 2 41748.90 41125.43 252.15 o 6 0 2 4716.05 4732.37 141.96 o 8 0 2 9819.60 9840.14 258.85 o -11 1 2 1579.34 1523.40 57.08 o -9 1 2 347.85 357.22 20.47 o -7 1 2 1368.42 1305.77 27.91 o -5 1 2 5715.81 5832.82 71.62 o -3 1 2 20204.07 20148.23 137.39 o -1 1 2 34474.83 32943.25 184.05 o 1 1 2 20138.49 20104.88 242.93 o 3 1 2 7134.46 6928.42 111.67 o 5 1 2 2971.86 2894.12 54.13 o 7 1 2 178.66 249.95 31.30 o 9 1 2 862.15 862.71 67.36 o -12 2 2 1500.07 1469.13 119.08 o -10 2 2 2033.54 2049.94 61.15 o -8 2 2 8741.56 8921.40 125.24 o -6 2 2 2398.21 2587.29 38.83 o -4 2 2 23751.34 24266.52 124.21 o -2 2 2 258.68 305.46 51.39 o 0 2 2 2770.82 2859.37 51.09 o 2 2 2 16509.42 16848.11 159.62 o 4 2 2 696.81 715.02 25.69 o 6 2 2 11370.48 11332.32 113.87 o 8 2 2 1955.33 1928.51 68.93 o 10 2 2 2477.01 2391.09 154.81 o -11 3 2 901.41 958.33 47.77 o -9 3 2 45.96 37.77 19.95 o -7 3 2 623.32 607.91 39.26 o -5 3 2 1920.28 1819.86 35.76 o -3 3 2 10398.63 11675.89 143.88 o -1 3 2 29155.69 29392.81 542.84 o 1 3 2 8405.85 9131.93 60.51 o 3 3 2 4791.38 4546.90 47.68 o 5 3 2 19.90 24.54 14.35 o 7 3 2 1656.05 1678.79 60.18 o 9 3 2 650.79 636.73 62.29 o -12 4 2 1335.02 1359.18 81.07 o -10 4 2 2296.33 2178.89 65.77 o -8 4 2 624.33 580.97 30.17 o -6 4 2 132.64 160.42 19.04 o -4 4 2 97.88 139.17 15.29 o -2 4 2 670.04 727.71 20.27 o 0 4 2 23.35 61.32 24.50 o 2 4 2 1167.51 1234.54 21.58 o 4 4 2 19.26 30.50 12.21 o 6 4 2 865.35 878.28 43.37 o 8 4 2 2544.00 2552.11 98.64 o 10 4 2 1633.59 1780.47 93.36 o -11 5 2 72.47 83.85 26.89 o -9 5 2 424.94 440.29 30.25 o -7 5 2 772.08 797.32 48.67 o -5 5 2 234.63 264.82 19.63 o -3 5 2 8647.47 8296.93 80.34 o -1 5 2 6806.99 7758.68 152.31 o 1 5 2 12089.71 11747.09 113.97 o 3 5 2 326.20 323.64 15.83 o 5 5 2 4914.29 5067.24 68.46 o 7 5 2 33.67 15.36 33.68 o 9 5 2 384.62 406.37 53.83 o -12 6 2 378.26 391.33 59.90 o -10 6 2 2958.44 2923.30 68.44 o -8 6 2 1281.54 1234.92 41.29 o -6 6 2 10678.76 9955.00 263.39 o -4 6 2 1149.50 1206.44 23.61 o -2 6 2 8829.25 8561.23 136.87 o 0 6 2 8469.66 8541.50 68.72 o 2 6 2 7.06 15.32 10.47 o 4 6 2 7898.16 8192.72 91.09 o 6 6 2 410.24 451.11 46.19 o 8 6 2 4674.77 5038.99 140.15 o -11 7 2 1514.20 1508.43 66.50 o -9 7 2 55.71 42.00 22.32 o -7 7 2 208.12 214.54 23.31 o -5 7 2 4563.92 4653.48 63.90 o -3 7 2 5709.46 5662.38 96.01 o -1 7 2 15683.53 15351.63 135.36 o 1 7 2 7387.25 7334.34 105.57 o 3 7 2 7164.09 7342.57 81.49 o 5 7 2 843.75 857.07 40.95 o 7 7 2 160.08 172.22 41.84 o 9 7 2 1258.11 1125.70 78.83 o -10 8 2 1031.49 925.09 44.09 o -8 8 2 13125.30 12886.30 131.74 o -6 8 2 5294.36 4951.10 72.34 o -4 8 2 37981.21 35489.86 549.39 o -2 8 2 271.77 261.96 14.11 o 0 8 2 1397.81 1376.69 44.24 o 2 8 2 31515.29 30831.10 540.44 o 4 8 2 2321.13 2286.07 46.68 o 6 8 2 16089.43 17077.08 238.21 o 8 8 2 977.98 1011.09 71.29 o -11 9 2 2102.18 2072.83 78.60 o -9 9 2 101.77 100.58 25.23 o -7 9 2 8.83 1.21 19.95 o -5 9 2 6271.55 5916.34 77.29 o -3 9 2 9624.85 9495.50 282.77 o -1 9 2 25062.92 24010.15 258.91 o 1 9 2 6650.74 6519.86 71.63 o 3 9 2 6019.45 6122.54 75.94 o 5 9 2 28.69 11.75 21.65 o 7 9 2 32.45 31.91 55.15 o 9 9 2 1622.22 1690.59 96.98 o -10 10 2 3186.07 3296.47 79.11 o -8 10 2 1473.36 1403.75 48.08 o -6 10 2 7579.04 7377.33 94.26 o -4 10 2 715.09 712.73 30.77 o -2 10 2 6510.32 6152.46 72.46 o 0 10 2 2990.44 2782.61 46.74 o 2 10 2 31.74 38.36 16.69 o 4 10 2 7943.03 8057.43 150.34 o 6 10 2 1741.05 1743.21 61.68 o 8 10 2 4331.32 4494.29 137.83 o -9 11 2 843.97 856.79 42.92 o -7 11 2 473.94 466.30 31.40 o -5 11 2 60.74 78.75 19.36 o -3 11 2 9235.32 9235.01 112.81 o -1 11 2 2541.82 2344.34 56.08 o 1 11 2 9439.80 9264.36 143.36 o 3 11 2 10.91 26.84 23.61 o 5 11 2 2343.36 2368.85 68.32 o 7 11 2 314.78 335.47 48.41 o -10 12 2 1072.11 1133.18 53.09 o -8 12 2 218.78 212.26 28.03 o -6 12 2 400.53 392.42 29.35 o -4 12 2 10.25 15.60 21.33 o -2 12 2 343.88 348.56 28.63 o 0 12 2 96.97 101.81 21.86 o 2 12 2 203.79 217.26 22.01 o 4 12 2 134.38 136.26 25.74 o 6 12 2 88.89 77.68 27.88 o 8 12 2 1321.73 1434.82 85.75 o -9 13 2 406.80 393.26 35.98 o -7 13 2 89.53 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