#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013138.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_2013138_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 115.170 _cell_angle_gamma 90.000 _cell_length_a 8.6330 _cell_length_b 13.0630 _cell_length_c 7.2140 _exptl_crystal_F_000 682.50 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file fg1678IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ba(AlO4)2(SiO4)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.29 _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 19502.09 21778.02 171.70 o 4 0 0 38694.47 39480.76 325.94 o 6 0 0 5074.00 4707.16 93.47 o 8 0 0 7.61 14.56 2.08 o 10 0 0 5551.08 5722.20 111.71 o 1 1 0 109.43 276.41 5.33 o 3 1 0 14795.48 14522.25 160.77 o 5 1 0 6990.08 6889.09 130.20 o 7 1 0 16157.31 15027.34 226.43 o 9 1 0 5042.85 5022.45 99.41 o 0 2 0 11869.01 15046.20 176.50 o 2 2 0 62774.76 75024.52 421.88 o 4 2 0 346.23 335.82 5.55 o 6 2 0 5888.66 5503.68 103.08 o 8 2 0 568.33 601.95 9.46 o 10 2 0 208.36 296.77 6.74 o 1 3 0 17756.71 21453.21 204.46 o 3 3 0 5538.09 6646.40 113.05 o 5 3 0 16919.88 16647.36 219.16 o 7 3 0 767.70 793.49 14.07 o 9 3 0 5332.92 5149.48 102.27 o 0 4 0 151.82 343.23 5.80 o 2 4 0 3429.70 3415.45 67.18 o 4 4 0 1717.41 1790.38 34.76 o 6 4 0 6770.81 6685.90 144.93 o 8 4 0 972.69 1027.79 18.21 o 10 4 0 19.45 33.57 2.83 o 1 5 0 1134.56 1674.98 31.62 o 3 5 0 10031.95 10284.79 163.80 o 5 5 0 1332.72 1276.55 24.75 o 7 5 0 5451.12 5357.92 113.30 o 9 5 0 894.47 911.40 16.96 o 0 6 0 67219.22 74107.48 653.25 o 2 6 0 1806.01 1859.03 34.10 o 4 6 0 14224.40 13844.05 208.85 o 6 6 0 202.96 201.92 5.05 o 8 6 0 788.93 791.03 13.32 o 10 6 0 1176.24 1195.77 22.47 o 1 7 0 35.90 50.69 3.62 o 3 7 0 4952.42 5156.21 107.19 o 5 7 0 4726.25 4555.73 87.85 o 7 7 0 7381.34 7167.37 136.28 o 9 7 0 4903.21 4754.49 92.15 o 0 8 0 28708.95 30537.26 395.82 o 2 8 0 59958.46 64145.02 609.10 o 4 8 0 326.34 368.59 7.08 o 6 8 0 1570.59 1611.14 30.53 o 8 8 0 2731.81 2646.32 50.27 o 1 9 0 4350.97 4591.98 94.07 o 3 9 0 3934.37 3753.20 72.60 o 5 9 0 12990.93 13210.61 240.32 o 7 9 0 4848.44 4735.76 91.44 o 9 9 0 5147.06 5091.49 99.63 o 0 10 0 23120.60 22857.58 358.69 o 2 10 0 4660.95 4868.21 93.95 o 4 10 0 6678.96 6395.23 120.96 o 6 10 0 155.50 190.24 5.71 o 8 10 0 47.92 53.72 3.73 o 1 11 0 158.03 119.95 5.16 o 3 11 0 7990.20 8701.89 184.76 o 5 11 0 1645.26 1611.28 27.91 o 7 11 0 3995.65 4047.90 75.51 o 0 12 0 2045.31 2052.33 39.22 o 2 12 0 720.67 671.03 11.45 o 4 12 0 1663.89 1773.09 34.07 o 6 12 0 877.31 830.52 13.09 o 8 12 0 573.23 608.08 10.70 o 1 13 0 604.13 551.55 10.48 o 3 13 0 156.71 159.44 6.49 o 5 13 0 1300.86 1347.33 21.92 o 7 13 0 359.31 367.11 8.63 o 0 14 0 1399.20 1446.95 25.73 o 2 14 0 7056.71 6180.01 119.14 o 4 14 0 17.45 31.26 4.04 o 6 14 0 1130.97 1190.72 21.69 o 1 15 0 225.14 235.72 7.63 o 3 15 0 701.63 602.56 11.36 o 5 15 0 1249.11 1310.57 21.56 o 0 16 0 16157.42 16229.99 333.51 o 2 16 0 1660.63 1495.97 28.28 o 4 16 0 3751.56 3566.65 68.97 o 1 17 0 30.98 160.67 6.68 o 3 17 0 3593.18 3302.38 65.36 o 0 18 0 1804.14 1739.86 32.28 o 2 18 0 3764.98 3583.74 69.29 o -10 0 1 3.57 7.38 2.19 o -8 0 1 7402.98 7025.53 126.05 o -6 0 1 1024.28 980.15 17.95 o -4 0 1 25948.71 26001.40 245.58 o -2 0 1 219.47 310.55 5.92 o 0 0 1 5812.49 6200.20 68.04 o 2 0 1 621.80 653.89 12.19 o 4 0 1 88.75 95.41 2.91 o 6 0 1 76.97 68.95 3.02 o 8 0 1 623.71 657.43 9.93 o 10 0 1 210.52 226.30 6.16 o -11 1 1 1553.44 1670.54 30.55 o -9 1 1 1087.63 1120.15 19.83 o -7 1 1 1961.59 2031.94 38.83 o -5 1 1 66.26 543.88 9.55 o -3 1 1 276.40 308.56 5.88 o -1 1 1 3169.62 3481.25 64.84 o 1 1 1 2120.26 2212.66 46.97 o 3 1 1 20709.18 20453.49 212.14 o 5 1 1 9360.47 9295.50 160.56 o 7 1 1 4378.98 4239.20 84.45 o 9 1 1 743.57 722.20 11.83 o -10 2 1 1113.21 1133.87 20.61 o -8 2 1 947.00 935.24 16.72 o -6 2 1 18301.33 17425.93 229.08 o -4 2 1 11217.30 11091.03 152.28 o -2 2 1 23531.84 27750.17 225.22 o 0 2 1 10153.09 11839.71 810.19 o 2 2 1 5754.29 5952.17 97.42 o 4 2 1 109.05 122.73 3.30 o 6 2 1 3630.31 3598.13 66.69 o 8 2 1 1752.97 1727.58 32.88 o 10 2 1 2657.99 2713.30 52.36 o -11 3 1 1827.40 1948.12 37.10 o -9 3 1 7883.88 8029.53 145.66 o -7 3 1 5105.11 5160.59 105.29 o -5 3 1 2725.25 2786.70 52.06 o -3 3 1 8025.04 8782.14 131.54 o -1 3 1 12954.19 14499.76 208.29 o 1 3 1 45751.18 52616.75 361.44 o 3 3 1 19993.27 20202.12 223.01 o 5 3 1 16976.53 17070.09 230.16 o 7 3 1 2072.78 2065.89 40.44 o 9 3 1 453.57 465.21 8.28 o -10 4 1 101.56 104.86 4.28 o -8 4 1 2179.47 2304.07 43.15 o -6 4 1 20125.18 20588.70 261.77 o -4 4 1 29644.35 32093.16 306.37 o -2 4 1 48247.54 54520.36 431.42 o 0 4 1 24840.40 28082.94 1500.68 o 2 4 1 13738.43 15309.04 187.40 o 4 4 1 1601.60 2008.14 38.53 o 6 4 1 7970.82 7499.29 160.18 o 8 4 1 8840.15 9138.19 193.85 o 10 4 1 3412.12 3544.33 68.58 o -11 5 1 3191.60 3295.42 61.89 o -9 5 1 5465.79 5649.81 107.76 o -7 5 1 7134.63 6959.02 126.88 o -5 5 1 1150.21 1148.91 21.41 o -3 5 1 3825.25 4179.88 85.86 o -1 5 1 14630.15 15399.35 242.56 o 1 5 1 22985.97 24129.63 268.15 o 3 5 1 29576.94 30687.11 307.98 o 5 5 1 12608.60 12215.08 199.83 o 7 5 1 3254.88 3460.26 65.81 o 9 5 1 282.48 273.40 6.57 o -10 6 1 77.31 97.06 4.23 o -8 6 1 4563.42 4400.65 82.33 o -6 6 1 5365.47 5219.86 106.37 o -4 6 1 30990.29 34183.06 358.61 o -2 6 1 11641.51 12781.10 220.28 o 0 6 1 14618.97 16675.34 193.31 o 2 6 1 2116.40 2234.97 42.55 o 4 6 1 697.91 638.63 10.68 o 6 6 1 2247.98 2236.40 44.48 o 8 6 1 3797.14 3726.55 71.96 o -9 7 1 1118.26 1152.09 19.13 o -7 7 1 1890.04 1895.77 34.14 o -5 7 1 64.88 72.81 3.45 o -3 7 1 77.73 76.98 3.43 o -1 7 1 2303.64 2088.74 40.29 o 1 7 1 2595.91 2578.34 50.33 o 3 7 1 11746.82 11824.56 204.15 o 5 7 1 8281.30 7693.65 164.48 o 7 7 1 2990.31 2821.57 52.95 o 9 7 1 492.71 598.31 9.80 o -10 8 1 1323.65 1369.31 24.84 o -8 8 1 352.73 329.87 7.08 o -6 8 1 7057.68 6739.06 133.68 o -4 8 1 1990.52 1923.92 36.81 o -2 8 1 2723.64 3018.91 60.47 o 0 8 1 1172.32 1344.85 86.79 o 2 8 1 362.79 356.26 6.88 o 4 8 1 1066.16 948.40 16.06 o 6 8 1 517.08 477.79 8.13 o 8 8 1 21.63 32.38 3.07 o -9 9 1 1184.08 1211.45 22.30 o -7 9 1 298.35 355.69 7.32 o -5 9 1 149.16 158.04 5.18 o -3 9 1 840.83 927.81 15.83 o -1 9 1 600.91 557.46 9.62 o 1 9 1 2745.25 3153.28 58.98 o 3 9 1 5043.36 4818.47 99.23 o 5 9 1 4120.99 4029.80 81.66 o 7 9 1 1856.62 1786.01 33.88 o 9 9 1 379.75 386.16 8.20 o -8 10 1 2260.26 2338.98 43.44 o -6 10 1 2940.62 2832.97 53.48 o -4 10 1 5738.84 5804.09 107.51 o -2 10 1 2665.81 2796.61 53.61 o 0 10 1 2622.53 2784.14 120.18 o 2 10 1 3398.69 3512.34 70.75 o 4 10 1 0.15 6.17 2.34 o 6 10 1 145.24 148.14 5.18 o 8 10 1 1770.26 1772.75 33.28 o -9 11 1 1919.47 1928.58 37.19 o -7 11 1 2632.74 2562.91 48.07 o -5 11 1 293.84 306.57 7.67 o -3 11 1 1043.10 1066.54 17.18 o -1 11 1 4399.05 4262.58 80.22 o 1 11 1 7991.52 7858.24 149.20 o 3 11 1 8219.80 8397.96 172.64 o 5 11 1 4987.72 4696.61 95.54 o 7 11 1 1024.40 970.40 16.32 o -8 12 1 1229.51 1209.41 21.86 o -6 12 1 5891.71 6224.21 117.12 o -4 12 1 11671.35 12357.85 234.82 o -2 12 1 11425.29 10457.00 197.29 o 0 12 1 6916.98 7009.07 138.54 o 2 12 1 2011.41 2216.13 42.59 o 4 12 1 526.71 523.42 10.10 o 6 12 1 2792.23 2774.30 53.47 o -7 13 1 2351.71 2450.80 43.86 o -5 13 1 305.89 355.21 9.43 o -3 13 1 698.30 697.75 11.83 o -1 13 1 3258.80 3325.39 63.04 o 1 13 1 7392.74 6652.88 136.78 o 3 13 1 8104.50 9004.59 175.11 o 5 13 1 5936.79 5541.23 114.10 o 7 13 1 1172.60 1144.55 19.11 o -6 14 1 4986.16 5417.92 104.80 o -4 14 1 5720.87 5540.33 109.86 o -2 14 1 6876.54 6393.34 123.47 o 0 14 1 3289.36 3222.40 43.05 o 2 14 1 286.43 295.60 8.16 o 4 14 1 74.48 92.21 5.48 o 6 14 1 2260.96 2234.65 41.94 o -5 15 1 72.42 69.09 5.11 o -3 15 1 162.04 159.37 6.20 o -1 15 1 802.95 775.75 13.07 o 1 15 1 1264.92 1172.90 18.58 o 3 15 1 4218.36 4178.15 83.97 o 5 15 1 1976.52 2079.84 40.50 o -4 16 1 1976.06 1995.10 35.40 o -2 16 1 166.62 218.17 7.45 o 0 16 1 609.67 556.81 17.75 o 2 16 1 382.66 379.25 9.18 o 4 16 1 17.17 22.73 3.85 o -3 17 1 51.17 55.26 4.55 o -1 17 1 298.47 301.62 8.69 o 1 17 1 529.45 476.15 10.66 o 3 17 1 911.55 829.14 13.64 o -2 18 1 675.94 591.43 11.77 o 0 18 1 275.79 273.75 5.78 o -10 0 2 5553.25 5600.60 105.56 o -8 0 2 7985.53 7381.98 155.71 o -6 0 2 49218.61 45127.56 392.97 o -4 0 2 22453.66 22692.51 225.88 o -2 0 2 45234.57 38721.05 279.70 o 0 0 2 37804.02 35501.52 262.13 o 2 0 2 9116.74 9159.22 134.93 o 4 0 2 43467.98 41412.04 373.91 o 6 0 2 5678.05 5528.65 110.78 o 8 0 2 9179.71 9346.27 197.27 o -11 1 2 1437.27 1532.36 26.41 o -9 1 2 318.09 314.73 6.35 o -7 1 2 1331.58 1340.52 25.18 o -5 1 2 6471.69 6341.74 119.51 o -3 1 2 23754.91 22708.13 211.29 o -1 1 2 43214.95 34850.51 306.96 o 1 1 2 26357.91 24363.68 219.37 o 3 1 2 9740.53 9238.14 146.96 o 5 1 2 3595.02 3456.28 71.33 o 7 1 2 91.27 97.06 3.69 o 9 1 2 740.36 803.78 13.08 o -10 2 2 2341.08 2371.12 45.83 o -8 2 2 9887.80 9261.38 178.00 o -6 2 2 3663.83 3517.06 67.66 o -4 2 2 27179.71 28111.93 264.66 o -2 2 2 32.75 98.26 3.10 o 0 2 2 2565.13 2783.47 140.43 o 2 2 2 17905.09 16760.21 193.83 o 4 2 2 1300.67 1284.58 24.66 o 6 2 2 12555.49 12103.76 206.40 o 8 2 2 2364.07 2279.48 42.83 o -11 3 2 907.96 942.26 15.70 o -9 3 2 15.62 23.96 2.41 o -7 3 2 207.07 404.25 6.65 o -5 3 2 2946.28 2922.41 59.68 o -3 3 2 14460.13 16161.13 198.85 o -1 3 2 38279.76 40367.35 405.36 o 1 3 2 12860.55 14070.39 172.81 o 3 3 2 7056.81 6767.33 129.96 o 5 3 2 243.18 256.60 5.30 o 7 3 2 1417.69 1381.43 24.92 o 9 3 2 554.77 605.68 9.60 o -10 4 2 2980.87 3124.52 61.13 o -8 4 2 1475.40 1464.69 28.23 o -6 4 2 532.56 618.42 10.91 o -4 4 2 30.11 198.09 4.31 o -2 4 2 1141.47 1430.38 27.99 o 0 4 2 45.96 104.87 3.01 o 2 4 2 815.18 838.62 14.94 o 4 4 2 134.99 196.43 4.68 o 6 4 2 1743.21 1675.37 31.83 o 8 4 2 3294.23 3449.41 64.73 o -11 5 2 5.50 16.84 2.56 o -9 5 2 325.63 325.94 6.82 o -7 5 2 1011.16 1015.23 19.41 o -5 5 2 16.80 32.90 2.30 o -3 5 2 12816.36 12651.33 204.28 o -1 5 2 11563.53 12992.63 238.48 o 1 5 2 16783.82 17337.47 224.35 o 3 5 2 1149.74 1071.17 20.57 o 5 5 2 5646.12 5321.48 110.10 o 7 5 2 1.57 117.87 4.49 o 9 5 2 165.79 154.23 5.23 o -10 6 2 3477.11 3508.94 66.48 o -8 6 2 2065.16 2004.51 38.73 o -6 6 2 12361.63 11887.98 203.69 o -4 6 2 1796.08 1967.81 38.12 o -2 6 2 10603.98 10525.76 217.07 o 0 6 2 8414.06 8628.47 246.81 o 2 6 2 43.12 75.23 3.16 o 4 6 2 9529.40 9144.45 173.41 o 6 6 2 1006.58 1024.55 18.86 o 8 6 2 5145.02 5260.90 108.11 o -9 7 2 17.60 27.16 2.68 o -7 7 2 357.94 384.70 7.12 o -5 7 2 4988.56 5128.41 98.36 o -3 7 2 8077.90 8878.71 164.29 o -1 7 2 19903.66 22455.23 362.69 o 1 7 2 11021.22 11526.62 203.56 o 3 7 2 8893.42 8688.32 172.12 o 5 7 2 1481.22 1375.90 26.57 o 7 7 2 151.84 154.87 5.00 o -10 8 2 1134.35 1174.54 20.81 o -8 8 2 13369.21 12735.99 237.37 o -6 8 2 6553.10 6222.69 131.45 o -4 8 2 41242.97 41925.62 469.21 o -2 8 2 89.07 79.93 4.35 o 0 8 2 1206.53 1409.08 28.90 o 2 8 2 33195.37 33355.52 390.00 o 4 8 2 2976.65 2812.50 54.80 o 6 8 2 16245.14 15124.71 257.75 o 8 8 2 1147.62 1204.92 21.29 o -9 9 2 72.28 81.34 4.13 o -7 9 2 11.54 22.26 2.81 o -5 9 2 6710.69 6603.25 141.60 o -3 9 2 10365.06 10971.15 203.95 o -1 9 2 30484.84 32938.22 464.05 o 1 9 2 8684.15 8398.83 160.25 o 3 9 2 8251.00 8033.47 150.03 o 5 9 2 105.36 110.75 4.40 o 7 9 2 67.49 84.29 3.98 o -8 10 2 2058.42 2016.91 37.25 o -6 10 2 8516.01 8330.24 164.32 o -4 10 2 1543.06 1521.05 27.54 o -2 10 2 7116.67 6810.31 132.51 o 0 10 2 2706.60 2909.76 122.48 o 2 10 2 155.29 218.86 6.15 o 4 10 2 8460.88 8194.83 157.89 o 6 10 2 2330.65 2322.10 42.71 o -9 11 2 748.85 746.39 11.66 o -7 11 2 546.81 569.84 10.11 o -5 11 2 12.05 26.86 3.48 o -3 11 2 11930.75 11329.30 208.39 o -1 11 2 4537.96 4322.08 84.21 o 1 11 2 12499.44 13214.33 287.62 o 3 11 2 119.86 176.99 5.81 o 5 11 2 2689.39 2697.01 50.91 o 7 11 2 230.89 662.43 10.93 o -8 12 2 537.72 515.67 9.89 o -6 12 2 953.28 946.61 16.21 o -4 12 2 67.75 77.63 5.06 o -2 12 2 807.74 765.47 12.27 o 0 12 2 138.44 162.11 4.62 o 2 12 2 142.66 169.79 6.48 o 4 12 2 522.45 477.47 9.29 o 6 12 2 380.38 370.24 8.35 o -7 13 2 3.13 22.94 3.38 o -5 13 2 687.83 739.08 13.29 o -3 13 2 384.31 337.61 8.28 o -1 13 2 3944.66 3963.82 77.25 o 1 13 2 1071.82 1060.11 18.20 o 3 13 2 2815.76 2904.24 58.44 o 5 13 2 395.24 388.33 8.82 o -6 14 2 224.85 245.56 8.19 o -4 14 2 5191.23 4691.26 89.70 o -2 14 2 339.21 335.70 8.78 o 0 14 2 715.80 719.29 25.91 o 2 14 2 3673.44 3875.08 72.32 o 4 14 2 36.26 44.66 4.26 o -5 15 2 1272.99 1199.00 20.36 o -3 15 2 1392.54 1309.21 21.56 o -1 15 2 5031.60 5063.17 96.41 o 1 15 2 1753.93 1717.68 30.70 o 3 15 2 2419.62 2560.84 46.70 o -4 16 2 1210.56 1097.71 18.47 o -2 16 2 3264.81 3298.20 59.87 o 0 16 2 1906.79 1856.29 24.39 o 2 16 2 328.79 297.75 8.45 o -3 17 2 6033.01 5552.44 111.48 o -1 17 2 3148.01 3110.69 58.44 o 1 17 2 5554.72 5206.06 106.60 o -12 0 3 220.50 214.59 6.04 o -10 0 3 4851.95 4677.39 94.41 o -8 0 3 18.75 22.01 2.15 o -6 0 3 1242.17 1232.28 23.78 o -4 0 3 10880.44 10976.53 154.61 o -2 0 3 1319.72 1741.18 33.99 o 0 0 3 2485.45 2357.64 45.95 o 2 0 3 1549.29 1549.06 29.60 o 4 0 3 1182.26 1235.11 22.55 o 6 0 3 2862.88 2737.15 53.11 o 8 0 3 1291.32 1300.39 22.24 o -11 1 3 243.14 268.02 6.28 o -9 1 3 651.05 644.38 10.37 o -7 1 3 2739.08 2771.95 56.59 o -5 1 3 3925.36 3728.64 75.11 o -3 1 3 6951.17 6688.61 121.76 o -1 1 3 17391.14 16909.90 193.19 o 1 1 3 13877.53 13383.99 172.85 o 3 1 3 1054.77 988.03 18.50 o 5 1 3 275.68 313.69 5.92 o 7 1 3 1210.95 1260.30 22.86 o -10 2 3 1235.88 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