#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/20/2102072.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_2102072_Fobs loop_ _publ_author_name 'Eggenweiler, U.' 'Keller, E.' 'Kr\"amer, V.' _publ_section_title ; Redetermination of the crystal structures of the `Arppe compound' Bi~24~O~31~Cl~10~ and the isomorphous Bi~24~O~31~Br~10~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 431 _journal_page_last 437 _journal_volume 56 _journal_year 2000 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 88.742 _cell_angle_gamma 90.000 _cell_length_a 10.0329 _cell_length_b 7.9745 _cell_length_c 29.5517 _exptl_crystal_F_000 4820.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file jz0008bi24oclsup2.hkl _[local]_cod_data_source_block bi24ocl #BEGIN Tags that were not found in dictionaries: _shelx_title ' bi24o31Cl10 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 3156.90 _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+1/2' '-x, -y, -z' 'x, -y, z-1/2' 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 4163.93 5023.51 1628.63 o 2 0 0 157.71 629.81 2885.69 o 3 0 0 85660.95 137754.14 7455.56 o 4 0 0 2721.00 4512.81 4260.83 o 5 0 0 40109.38 48990.99 6880.56 o 6 0 0 4065103.00 6420637.00 80750.24 o 7 0 0 133925.42 211982.33 14041.39 o 8 0 0 19121.47 28482.60 7140.71 o 9 0 0 36239.22 38377.13 7925.46 o 10 0 0 7457.29 13424.47 9988.17 o 11 0 0 125.37 8084.31 9080.53 o 12 0 0 517394.00 656023.00 36621.91 o 0 1 0 1225.72 1282.97 985.14 o 1 1 0 1964.54 1741.34 698.83 o 2 1 0 614.51 652.76 1683.44 o 3 1 0 12187.86 14013.23 2970.07 o 4 1 0 30.00 1179.44 2702.40 o 5 1 0 95417.91 83665.10 5328.55 o 6 1 0 11460.87 8663.20 3598.21 o 7 1 0 18159.87 17193.68 4539.13 o 8 1 0 73033.16 92386.70 7125.23 o 9 1 0 181.33 1694.73 4248.28 o 10 1 0 12055.19 13438.43 5235.60 o 11 1 0 46011.14 56390.17 9084.83 o 12 1 0 6285.07 14099.07 11029.58 o 13 1 0 8092.21 5417.69 10549.03 o 0 2 0 78282.73 112727.92 4832.19 o 1 2 0 78800.28 76573.62 2142.16 o 2 2 0 19505.76 19018.64 1882.35 o 3 2 0 8030.67 20570.61 2383.67 o 4 2 0 1631.68 1065.07 2347.73 o 5 2 0 73278.30 59562.45 4776.51 o 6 2 0 57139.62 46950.60 4872.02 o 7 2 0 17073.70 10292.26 4297.99 o 8 2 0 3471.76 4180.24 4100.07 o 9 2 0 7602.69 9610.42 4581.85 o 10 2 0 4609.55 8165.94 6677.06 o 11 2 0 7054.44 13252.07 7639.70 o 12 2 0 16817.67 30247.88 13290.73 o 13 2 0 5483.65 8933.24 13102.09 o 0 3 0 3407.19 7743.46 2714.79 o 1 3 0 15176.42 17316.88 2293.63 o 2 3 0 68249.27 66574.08 2638.54 o 3 3 0 172.11 824.47 1740.55 o 4 3 0 43647.27 40765.57 3239.19 o 5 3 0 29174.47 29012.39 3510.40 o 6 3 0 12800.87 14197.75 4331.52 o 7 3 0 9393.85 9646.16 4364.83 o 8 3 0 97954.07 73257.51 6981.84 o 9 3 0 4491.60 2828.88 5428.71 o 10 3 0 16615.58 20258.13 6909.31 o 11 3 0 34097.44 35426.88 8724.87 o 12 3 0 3976.32 9665.79 8234.25 o 0 4 0 9013772.00 9715977.00 89564.71 o 1 4 0 27004.79 28628.70 2994.83 o 2 4 0 541.46 881.75 1328.35 o 3 4 0 51717.32 53638.12 3228.86 o 4 4 0 1922.91 2668.35 2210.27 o 5 4 0 72052.52 76489.99 5288.65 o 6 4 0 2355304.75 2132357.75 43316.75 o 7 4 0 25161.72 18778.58 5949.99 o 8 4 0 3412.01 5062.00 5531.56 o 9 4 0 40884.01 34489.10 7833.74 o 10 4 0 6626.81 1431.71 6345.32 o 11 4 0 2327.57 2221.64 7248.96 o 12 4 0 337268.06 460130.34 47705.89 o 0 5 0 1860.19 904.72 3126.44 o 1 5 0 9296.45 9979.42 2612.29 o 2 5 0 82315.38 86005.78 3532.75 o 3 5 0 11516.32 12810.42 1970.83 o 4 5 0 50438.52 42149.52 3570.83 o 5 5 0 105975.20 103798.46 5847.80 o 6 5 0 3669.57 3160.96 4546.75 o 7 5 0 2551.51 1591.84 5016.01 o 8 5 0 7391.59 137.45 5486.58 o 9 5 0 438.80 -3950.59 5988.87 o 10 5 0 446.59 -4694.90 6424.00 o 11 5 0 37141.74 35129.63 9160.76 o 0 6 0 135554.91 153260.00 10114.31 o 1 6 0 172894.64 176460.48 6147.00 o 2 6 0 43501.73 47236.81 3144.53 o 3 6 0 21827.45 16988.45 2338.49 o 4 6 0 3757.90 3848.16 3160.98 o 5 6 0 230272.00 239462.95 14310.63 o 6 6 0 152068.89 133041.06 11132.85 o 7 6 0 43153.02 35777.03 7410.06 o 8 6 0 8014.00 2588.67 5864.60 o 9 6 0 25232.51 20045.70 7484.19 o 10 6 0 17861.88 12660.90 8180.89 o 0 7 0 16061.62 16650.34 5099.38 o 1 7 0 1870.89 1087.92 1809.38 o 2 7 0 60955.61 60672.13 3639.87 o 3 7 0 3318.00 5119.26 4294.68 o 4 7 0 40540.02 42750.54 7019.94 o 5 7 0 4364.03 2966.29 4833.10 o 6 7 0 5203.15 3733.72 5554.77 o 7 7 0 248.03 -343.53 5714.00 o 8 7 0 32925.20 23948.88 7864.49 o 9 7 0 7758.74 4902.25 7536.63 o 0 8 0 1914606.00 1921130.38 42618.70 o 1 8 0 135609.73 147023.25 7818.06 o 2 8 0 380.65 -389.33 4362.82 o 3 8 0 17377.42 24544.49 6176.23 o 4 8 0 2545.17 -274.85 4947.23 o 5 8 0 96430.78 95062.27 10354.34 o 6 8 0 613980.56 547207.88 24013.49 o 7 8 0 14579.76 16325.71 7320.79 o 8 8 0 1396.02 -1248.20 7157.09 o 1 9 0 15905.79 31611.40 17713.38 o 2 9 0 82251.27 86760.38 9280.17 o 3 9 0 2514.89 2828.61 5531.24 o 4 9 0 61816.36 51021.87 8492.17 o 5 9 0 52943.91 51841.11 8856.24 o 6 9 0 431.61 -893.18 6801.88 o 3 10 0 11117.99 27469.27 16438.03 o 4 10 0 1807.20 9367.32 6481.54 o -13 1 1 2543.86 -5405.24 11245.64 o -12 1 1 7402.90 11430.89 10766.57 o -11 1 1 1856.50 7935.96 10901.93 o -10 1 1 2616.40 4489.20 5256.48 o -9 1 1 784.67 5759.96 4717.90 o -8 1 1 148690.41 192796.30 10323.84 o -7 1 1 35760.03 45699.69 5427.05 o -6 1 1 21018.19 17382.86 4139.32 o -5 1 1 23640.21 24973.06 3808.48 o -4 1 1 237.42 996.24 2725.35 o -3 1 1 4957.37 5190.26 2589.40 o -2 1 1 11335.68 11930.65 1973.15 o -1 1 1 12968.31 12404.44 999.25 o 0 1 1 1150.33 1638.02 813.28 o 1 1 1 1479.07 1626.58 836.20 o 2 1 1 22767.26 18090.17 1942.34 o 3 1 1 15889.01 14569.99 2902.53 o 4 1 1 10026.72 9260.86 3117.52 o 5 1 1 44876.02 36422.71 4170.80 o 6 1 1 138523.97 139300.88 8583.56 o 7 1 1 84.98 -1064.93 3687.18 o 8 1 1 89198.41 94036.11 7890.02 o 9 1 1 61824.59 63371.94 6958.40 o 10 1 1 3312.18 7100.46 4729.82 o 11 1 1 18051.51 26950.71 7230.40 o 12 1 1 78143.37 87427.08 15845.73 o 13 1 1 20411.59 23765.12 12398.19 o -13 2 1 846.41 -7065.34 11909.17 o -12 2 1 138705.45 206154.92 24784.16 o -11 2 1 68534.66 82839.76 11032.29 o -10 2 1 36126.42 47509.44 8440.01 o -9 2 1 512.18 3904.81 4317.05 o -8 2 1 130937.94 119571.03 8181.12 o -7 2 1 171983.56 148240.36 8158.54 o -6 2 1 862.55 2107.06 3298.00 o -5 2 1 53618.44 48733.58 4310.16 o -4 2 1 70882.03 75336.38 4929.52 o -3 2 1 169513.09 187425.73 6309.61 o -2 2 1 269288.09 276270.00 6876.33 o -1 2 1 1742877.38 1675006.75 12865.39 o 0 2 1 434049.16 490213.69 7213.86 o 1 2 1 86538.24 89840.68 2538.40 o 2 2 1 124065.59 128290.16 5229.22 o 3 2 1 25586.63 23682.93 2410.77 o 4 2 1 10243.55 11609.49 2555.69 o 5 2 1 4379927.00 3291801.75 166634.27 o 6 2 1 682508.19 543610.06 19341.86 o 7 2 1 14578.30 13453.78 4423.47 o 8 2 1 211145.64 178844.20 10918.96 o 9 2 1 1139.78 2908.65 4511.84 o 10 2 1 77746.45 80543.56 7718.95 o 11 2 1 879523.75 1018442.56 74776.49 o 12 2 1 49446.63 61413.42 15726.15 o 13 2 1 6060.01 6367.92 11556.17 o -12 3 1 3012.84 7913.32 8325.59 o -11 3 1 1575.58 -80.16 7237.32 o -10 3 1 9551.27 9232.78 6231.56 o -9 3 1 1970.16 1775.02 5577.00 o -8 3 1 160243.77 136397.23 11142.47 o -7 3 1 997.86 274.83 3710.25 o -6 3 1 1700.66 -320.65 3217.98 o -5 3 1 42452.24 41597.09 4007.01 o -4 3 1 7842.53 5488.00 2417.47 o -3 3 1 16211.14 16430.52 2155.57 o -2 3 1 27194.96 26597.11 1733.35 o -1 3 1 1910.68 1752.31 1706.49 o 0 3 1 6246.43 7184.26 1798.93 o 1 3 1 10951.01 13263.00 1753.88 o 2 3 1 5061.94 5831.15 1454.92 o 3 3 1 96457.23 101563.75 4408.29 o 4 3 1 14094.50 13949.66 2510.25 o 5 3 1 99921.58 98946.32 5277.44 o 6 3 1 206326.11 212996.97 11362.77 o 7 3 1 5300.17 10697.92 4650.27 o 8 3 1 48875.44 35496.75 5864.48 o 9 3 1 316.17 2393.25 5691.13 o 10 3 1 44822.95 41421.07 8339.27 o 11 3 1 18423.19 24223.23 8101.15 o 12 3 1 105781.42 120622.43 12825.33 o -12 4 1 170.56 -3378.01 8473.64 o -11 4 1 3998.67 6058.33 7215.02 o -10 4 1 146.70 3217.69 6401.04 o -9 4 1 208.20 2908.53 5897.21 o -8 4 1 3442.47 3607.54 5428.49 o -7 4 1 76784.73 65159.61 8021.41 o -6 4 1 39034.57 36646.89 4887.78 o -5 4 1 22668.37 21990.55 3772.10 o -4 4 1 28919.52 27702.84 3085.74 o -3 4 1 1948.83 939.09 1683.49 o -2 4 1 6839.92 6976.99 1477.89 o -1 4 1 136793.17 138350.31 5403.04 o 0 4 1 185025.36 206503.25 6504.04 o 1 4 1 1397.08 2622.51 2061.36 o 2 4 1 46078.25 44404.95 2493.11 o 3 4 1 52045.91 48330.36 3332.34 o 4 4 1 72569.55 67976.07 4221.19 o 5 4 1 71229.82 63863.18 4920.51 o 6 4 1 77679.78 72104.89 5978.08 o 7 4 1 2151.83 2645.40 4626.59 o 8 4 1 242.39 160.31 5427.74 o 9 4 1 9293.28 4582.03 6265.93 o 10 4 1 73719.91 75106.72 10644.23 o 11 4 1 48691.27 65416.09 10529.89 o 12 4 1 15708.40 16245.76 9108.17 o -11 5 1 1714.00 4683.65 7741.19 o -10 5 1 166.63 -137.41 6549.90 o -9 5 1 5426.42 3470.31 6127.45 o -8 5 1 76378.57 63760.22 8970.77 o -7 5 1 21629.66 16435.87 5822.47 o -6 5 1 20430.45 13307.03 5398.46 o -5 5 1 5009.97 7032.56 3607.91 o -4 5 1 5084.45 6769.27 2405.32 o -3 5 1 1745.48 2771.37 1660.53 o -2 5 1 19876.64 18721.46 1994.82 o -1 5 1 13135.73 14439.78 2750.43 o 0 5 1 227.70 -1981.02 2072.63 o 1 5 1 5973.91 6632.47 2497.20 o 2 5 1 42102.80 43381.88 2755.13 o 3 5 1 65913.33 55905.90 3172.29 o 4 5 1 7371.16 8454.03 2520.17 o 5 5 1 957.58 1168.04 2839.94 o 6 5 1 46505.58 42000.75 5795.19 o 7 5 1 5089.52 3653.61 5211.27 o 8 5 1 44234.88 33439.05 7421.98 o 9 5 1 92395.94 72382.34 10158.12 o 10 5 1 512.21 -1019.14 6813.35 o 11 5 1 10951.12 14318.84 8156.01 o -10 6 1 3225.98 -3515.79 6848.34 o -9 6 1 354.71 1442.82 6561.39 o -8 6 1 64959.24 56465.57 8988.12 o -7 6 1 56458.81 52116.02 8332.14 o -6 6 1 9117.56 11168.86 5315.23 o -5 6 1 20947.09 19484.68 5616.17 o -4 6 1 8525.49 8614.48 4891.47 o -3 6 1 42188.88 33861.87 2742.46 o -2 6 1 29789.59 29886.42 2591.84 o -1 6 1 477226.13 512212.66 14574.30 o 0 6 1 328313.38 339199.41 10262.18 o 1 6 1 18151.86 18269.99 2693.51 o 2 6 1 28777.57 26134.94 2614.64 o 3 6 1 6006.28 5039.85 1947.22 o 4 6 1 16254.52 15149.62 2945.12 o 5 6 1 1419392.13 1313204.13 35786.47 o 6 6 1 583722.31 565581.25 29834.12 o 7 6 1 1641.86 3194.99 5187.56 o 8 6 1 73906.12 66509.48 9714.61 o 9 6 1 132.35 1076.38 6515.54 o 10 6 1 85740.84 62441.18 10531.28 o -9 7 1 5220.57 8910.32 7490.16 o -8 7 1 94834.37 75359.90 10352.08 o -7 7 1 18995.13 13028.80 6588.88 o -6 7 1 31898.45 30336.56 7051.02 o -5 7 1 19978.73 15608.70 6050.95 o -4 7 1 5989.87 9678.39 5016.73 o -3 7 1 53970.15 56517.16 7173.68 o -2 7 1 29424.48 29421.69 4024.56 o -1 7 1 39242.19 38555.29 3464.35 o 0 7 1 50326.36 47619.44 4786.05 o 1 7 1 4207.73 3825.31 1947.01 o 2 7 1 18351.30 21763.06 2796.31 o 3 7 1 205537.55 197209.81 8665.26 o 4 7 1 49548.69 50730.37 7504.56 o 5 7 1 87668.57 85888.94 9687.50 o 6 7 1 171611.27 173636.75 13302.58 o 7 7 1 4208.03 3722.10 6035.52 o 8 7 1 7282.21 1511.90 6551.57 o 9 7 1 42885.39 25779.17 8715.38 o -8 8 1 1241.21 4214.07 7512.04 o -7 8 1 78733.68 72981.12 10356.98 o -6 8 1 45918.10 33950.63 7788.00 o -5 8 1 19273.15 20030.43 6256.64 o -4 8 1 19362.99 14748.18 5775.51 o -3 8 1 642.92 -2530.69 4465.93 o -2 8 1 2027.02 5107.48 4237.14 o -1 8 1 100471.74 107526.40 9278.64 o 0 8 1 183869.09 183539.38 8791.06 o 1 8 1 679.56 503.85 2175.71 o 2 8 1 32226.61 34947.40 6260.26 o 3 8 1 46300.70 47378.38 7387.81 o 4 8 1 63396.04 53755.07 8023.66 o 5 8 1 50003.16 44856.34 8168.21 o 6 8 1 82678.89 79338.48 10118.30 o 7 8 1 2220.31 4317.29 6447.30 o 8 8 1 1237.98 -6321.11 7271.56 o -6 9 1 311.63 3229.16 6389.62 o -5 9 1 816.19 4901.08 6034.74 o -4 9 1 6741.06 5703.86 5715.32 o -3 9 1 2116.46 7145.85 5588.42 o -2 9 1 19823.24 27776.95 6577.55 o -1 9 1 84.14 3423.80 5313.19 o 1 9 1 17209.99 27488.00 17038.21 o 2 9 1 19288.22 21325.04 6141.98 o 3 9 1 20345.98 23606.02 6600.52 o 4 9 1 32.25 -2175.66 5702.51 o 5 9 1 111.67 -34.35 6114.75 o 6 9 1 21591.76 16936.63 7757.85 o -4 10 1 145.61 -1557.32 6721.65 o -3 10 1 6635.01 7982.99 6688.76 o 3 10 1 2062.01 15322.24 16249.82 o 4 10 1 53256.76 45952.62 8889.98 o -11 0 2 1332.60 13901.98 10592.53 o -10 0 2 120757.58 190760.16 20817.10 o -9 0 2 3157.13 7787.65 7592.96 o -8 0 2 420605.47 639649.31 24290.33 o -7 0 2 1445489.25 2087591.00 85456.58 o -6 0 2 39371.26 50478.36 7209.56 o -5 0 2 3256.89 3298.66 4157.69 o -4 0 2 75267.54 70109.23 5847.24 o -3 0 2 24630.94 22512.89 3733.00 o -2 0 2 431401.06 387758.38 9003.60 o -1 0 2 774061.00 882682.81 43491.27 o 0 0 2 37466.41 32316.85 795.06 o 1 0 2 29768.41 36750.16 5468.02 o 2 0 2 30874.46 42758.18 4629.35 o 3 0 2 57261.39 61393.45 6447.29 o 4 0 2 17572.43 26897.59 5930.09 o 5 0 2 1850.62 7295.21 4855.84 o 6 0 2 34624.32 41488.50 6622.09 o 7 0 2 6871.38 3642.78 5166.33 o 8 0 2 47761.52 54303.49 7793.72 o 9 0 2 94662.89 100564.59 14535.58 o 10 0 2 371290.69 428708.72 28201.62 o 11 0 2 93757.40 104286.21 15364.26 o 12 0 2 108484.27 111660.74 16092.76 o 13 0 2 61946.50 69202.65 14538.18 o -12 1 2 9436.61 16483.20 11786.80 o -11 1 2 14146.21 38472.35 14023.27 o -10 1 2 118203.70 149473.88 10194.28 o -9 1 2 58435.18 69744.95 7416.50 o -8 1 2 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