#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2009107.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_2009107_Fobs loop_ _publ_author_name 'Aris, D. R.' 'Errington, W.' 'Willey, G. R.' _publ_section_title ; fac-Triaquatrichloroindium(III) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1746 _journal_page_last 1748 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.432 _cell_angle_gamma 90.000 _cell_length_a 12.0332 _cell_length_b 10.5925 _cell_length_c 12.1984 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file cf1325sup2.hkl _[local]_cod_data_source_block buin #BEGIN Tags that were not found in dictionaries: _shelx_title ' buin in P2(1)/n (SADABS corrected data)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 11152.98 10812.22 156.55 o 4 0 0 73997.74 69489.11 1149.29 o 6 0 0 36339.07 34542.43 610.56 o 8 0 0 16529.54 15581.33 326.02 o 10 0 0 28537.66 27841.52 709.13 o 12 0 0 17.63 24.62 81.76 o 14 0 0 2511.99 2680.62 185.87 o 1 1 0 5.47 19.92 7.63 o 3 1 0 6474.89 6401.62 74.18 o 4 1 0 10999.60 11080.22 135.85 o 5 1 0 2424.01 2562.61 63.11 o 6 1 0 46573.79 44722.39 481.94 o 7 1 0 17.35 13.53 17.89 o 8 1 0 24817.36 24161.47 422.16 o 9 1 0 1099.35 1111.60 51.21 o 10 1 0 11258.43 11458.54 196.70 o 11 1 0 0.86 0.06 25.52 o 12 1 0 3966.26 4006.55 125.99 o 13 1 0 835.93 866.01 66.81 o 14 1 0 299.74 339.35 64.56 o 1 2 0 35.66 40.06 9.19 o 2 2 0 849.94 870.36 22.76 o 3 2 0 22944.33 22562.25 302.06 o 4 2 0 40113.09 38000.37 366.33 o 5 2 0 0.68 18.17 10.85 o 6 2 0 18396.89 18244.13 193.97 o 7 2 0 6356.75 6204.19 99.36 o 8 2 0 2707.93 2812.64 107.84 o 9 2 0 688.14 664.28 47.91 o 10 2 0 10468.21 10731.55 345.93 o 11 2 0 409.70 433.56 40.15 o 12 2 0 33.62 38.96 31.72 o 13 2 0 13.29 39.08 42.37 o 1 3 0 2291.27 2291.20 52.08 o 2 3 0 12962.83 12407.36 156.57 o 3 3 0 4764.21 4758.57 63.28 o 4 3 0 16005.69 15771.06 167.11 o 5 3 0 3.28 27.42 13.05 o 6 3 0 17486.72 17015.68 221.25 o 7 3 0 37.71 50.13 17.63 o 8 3 0 8939.38 8587.50 179.16 o 9 3 0 296.61 286.29 33.30 o 10 3 0 30.78 82.09 28.69 o 11 3 0 8.80 19.04 29.93 o 12 3 0 2175.12 2132.46 94.49 o 13 3 0 5.76 48.60 45.92 o 0 4 0 87.95 162.43 34.88 o 1 4 0 5503.61 5373.12 87.32 o 2 4 0 1273.92 1255.06 26.99 o 3 4 0 437.36 430.83 19.31 o 4 4 0 50237.67 47845.61 461.53 o 5 4 0 393.05 404.77 20.43 o 6 4 0 7276.09 7073.50 126.75 o 7 4 0 7654.50 7504.65 117.74 o 8 4 0 1701.91 1725.31 52.89 o 9 4 0 93.22 71.89 22.38 o 10 4 0 3403.91 3526.05 96.98 o 11 4 0 3668.30 3796.76 105.67 o 12 4 0 386.43 412.25 58.38 o 13 4 0 258.97 218.70 54.91 o 1 5 0 6371.69 6454.31 114.72 o 2 5 0 84580.77 77884.52 1273.95 o 3 5 0 1058.62 1043.52 36.14 o 4 5 0 28006.53 26610.01 272.12 o 5 5 0 4907.50 4900.31 82.66 o 6 5 0 24035.45 23514.32 280.36 o 7 5 0 325.75 318.76 31.76 o 8 5 0 9746.86 9838.11 189.11 o 9 5 0 1018.54 1028.84 44.31 o 10 5 0 73.68 51.46 25.87 o 11 5 0 395.91 474.28 59.11 o 12 5 0 6493.46 6718.15 210.41 o 13 5 0 2060.05 2004.68 167.61 o 0 6 0 59008.46 56598.43 939.73 o 1 6 0 519.45 543.02 35.10 o 2 6 0 9022.12 8618.24 135.66 o 3 6 0 4050.09 4036.39 81.40 o 4 6 0 56287.33 53762.43 634.95 o 5 6 0 1375.64 1340.28 49.67 o 6 6 0 6983.10 6832.23 125.80 o 7 6 0 29.06 15.27 21.88 o 8 6 0 13904.38 13585.88 213.70 o 9 6 0 309.33 301.99 37.73 o 10 6 0 8826.96 9181.46 245.10 o 11 6 0 3193.13 3120.63 191.59 o 12 6 0 330.79 325.79 55.79 o 1 7 0 1532.49 1592.89 51.75 o 2 7 0 77069.16 74547.84 1017.59 o 3 7 0 1168.29 1173.15 45.55 o 4 7 0 7290.03 7047.69 131.86 o 5 7 0 541.23 587.27 74.70 o 6 7 0 9938.15 9642.22 214.56 o 7 7 0 60.55 61.96 29.30 o 8 7 0 10363.14 10255.11 205.86 o 9 7 0 810.37 786.37 54.28 o 10 7 0 1178.74 1117.27 62.66 o 11 7 0 1608.31 1542.38 93.83 o 0 8 0 32855.06 32787.11 590.42 o 1 8 0 2416.75 2439.16 95.41 o 2 8 0 2148.94 2162.27 72.29 o 3 8 0 11.64 25.55 18.17 o 4 8 0 7293.05 7460.64 160.55 o 5 8 0 248.48 232.26 33.85 o 6 8 0 6500.83 6562.20 174.16 o 7 8 0 7.27 -11.76 25.35 o 8 8 0 5070.94 4968.54 134.15 o 9 8 0 1225.43 1121.02 65.62 o 10 8 0 4583.66 4607.47 134.57 o 11 8 0 128.44 166.30 41.00 o 1 9 0 4.76 13.11 21.00 o 2 9 0 6664.71 6893.53 132.06 o 3 9 0 2.38 -12.04 21.35 o 4 9 0 84.67 113.70 31.24 o 5 9 0 955.47 899.24 65.37 o 6 9 0 204.57 229.70 37.42 o 7 9 0 41.78 25.82 29.74 o 8 9 0 4093.80 4212.28 126.12 o 9 9 0 2191.91 2155.32 104.16 o 10 9 0 178.54 194.86 43.50 o 0 10 0 5551.88 6521.67 286.70 o 1 10 0 410.72 393.46 34.03 o 2 10 0 20.03 33.71 23.30 o 3 10 0 179.54 172.61 30.70 o 4 10 0 2385.33 2404.92 90.80 o 5 10 0 34.56 23.92 29.64 o 6 10 0 7033.01 7482.41 180.45 o 7 10 0 3396.92 3679.21 121.01 o 8 10 0 508.04 426.86 46.75 o 9 10 0 190.62 134.88 42.59 o 1 11 0 76.36 100.36 29.88 o 2 11 0 5215.06 5417.47 124.34 o 3 11 0 97.24 127.42 37.57 o 4 11 0 202.22 197.26 38.15 o 5 11 0 3063.80 3063.23 110.11 o 6 11 0 2201.37 2321.84 100.93 o 7 11 0 317.51 284.54 47.41 o 0 12 0 8790.83 9313.65 257.62 o 1 12 0 225.74 244.19 37.23 o 2 12 0 943.89 969.64 58.21 o 3 12 0 1448.77 1502.52 79.58 o 4 12 0 7734.20 8168.60 197.82 o 5 12 0 30.95 -7.10 36.21 o 1 13 0 24.80 47.33 41.45 o -13 0 1 6053.77 6293.64 206.52 o -11 0 1 1726.41 1781.53 97.32 o -9 0 1 728.49 668.14 56.08 o -7 0 1 39506.66 38485.37 725.48 o -5 0 1 443.43 406.93 28.02 o -3 0 1 2899.28 3057.15 88.85 o -1 0 1 0.09 53.00 12.87 o 1 0 1 1905.07 1902.81 71.40 o 5 0 1 176.78 166.14 31.94 o 7 0 1 8113.65 8043.13 198.51 o 9 0 1 11.57 17.21 32.20 o 11 0 1 10639.02 10592.20 381.54 o 13 0 1 4865.01 5199.35 266.54 o -14 1 1 13.26 28.09 35.34 o -13 1 1 3246.77 3199.82 101.21 o -12 1 1 237.90 239.08 35.47 o -11 1 1 5500.41 5681.27 125.79 o -10 1 1 2202.71 2206.54 82.68 o -9 1 1 1307.82 1310.44 51.07 o -8 1 1 35.02 39.77 16.16 o -7 1 1 273.43 262.96 24.38 o -6 1 1 6523.14 6215.60 91.97 o -5 1 1 7320.02 7034.95 96.17 o -4 1 1 706.75 701.50 26.52 o -3 1 1 378.13 448.76 21.24 o -2 1 1 62.38 109.36 11.99 o -1 1 1 2.30 91.04 32.38 o 1 1 1 1571.10 1639.71 47.70 o 2 1 1 2272.81 2503.57 52.90 o 3 1 1 3817.95 4150.10 63.00 o 4 1 1 542.85 575.91 33.27 o 5 1 1 25022.89 24520.33 494.89 o 6 1 1 2752.07 2799.24 70.43 o 7 1 1 1044.91 985.05 45.58 o 8 1 1 34.68 44.47 23.10 o 9 1 1 8957.09 9259.65 167.25 o 10 1 1 1325.41 1421.55 84.84 o 11 1 1 1933.63 1937.12 100.44 o 12 1 1 109.67 88.52 43.16 o 13 1 1 614.46 571.28 67.44 o -14 2 1 28.54 14.60 35.29 o -13 2 1 4191.14 4453.96 121.04 o -12 2 1 35.13 35.86 29.85 o -11 2 1 6527.80 6754.29 185.43 o -10 2 1 2123.28 2177.74 99.32 o -9 2 1 266.31 281.19 24.56 o -8 2 1 4471.35 4436.42 81.77 o -7 2 1 13163.08 12645.89 256.90 o -6 2 1 5001.66 5018.79 81.19 o -5 2 1 1274.46 1313.54 36.17 o -4 2 1 29.87 33.34 12.40 o -3 2 1 852.98 909.61 25.75 o -2 2 1 471.44 547.71 17.31 o -1 2 1 855.45 886.59 22.43 o 0 2 1 13898.32 15324.30 246.40 o 1 2 1 11037.58 11651.26 148.56 o 2 2 1 227.17 281.17 19.30 o 3 2 1 2680.16 2618.56 51.10 o 4 2 1 10149.69 10320.52 117.87 o 5 2 1 2186.74 2131.20 46.33 o 6 2 1 196.40 194.02 19.98 o 7 2 1 13768.91 13257.12 441.83 o 8 2 1 13.47 42.18 23.72 o 9 2 1 64.51 51.58 25.28 o 10 2 1 1207.87 1194.14 76.77 o 11 2 1 14513.62 15172.38 349.75 o 12 2 1 32.76 -21.13 36.00 o 13 2 1 1948.58 1977.90 109.61 o -14 3 1 213.31 175.78 41.34 o -13 3 1 3885.61 3859.82 137.21 o -12 3 1 202.06 183.96 36.33 o -11 3 1 2976.81 3090.03 151.25 o -10 3 1 1643.36 1572.90 75.13 o -9 3 1 7868.08 7747.31 123.49 o -8 3 1 9.04 39.12 30.81 o -7 3 1 1146.27 1103.12 37.87 o -6 3 1 6552.16 6363.98 97.11 o -5 3 1 876.83 915.24 32.18 o -4 3 1 3372.90 3375.54 50.21 o -3 3 1 599.06 588.68 21.40 o -2 3 1 1899.08 1918.58 40.34 o -1 3 1 359.26 375.07 19.10 o 0 3 1 88.56 112.60 15.63 o 1 3 1 714.72 781.20 32.56 o 2 3 1 2377.51 2408.48 50.34 o 3 3 1 17372.99 17283.45 218.92 o 4 3 1 801.48 828.02 28.37 o 5 3 1 24645.45 24404.95 252.11 o 6 3 1 1451.10 1476.38 44.52 o 7 3 1 468.41 508.39 39.79 o 8 3 1 762.54 765.59 49.45 o 9 3 1 14689.31 14536.97 319.83 o 10 3 1 3588.62 3679.82 256.45 o 11 3 1 40.10 50.57 39.00 o 12 3 1 192.46 244.19 50.59 o 13 3 1 9176.03 9652.63 301.42 o -13 4 1 1175.46 1125.79 62.92 o -12 4 1 1.49 -2.82 28.62 o -11 4 1 9745.93 10187.85 228.31 o -10 4 1 1056.43 1028.89 59.40 o -9 4 1 529.23 535.95 36.71 o -8 4 1 387.62 382.30 27.18 o -7 4 1 786.55 835.85 43.15 o -6 4 1 6188.99 6212.05 97.54 o -5 4 1 553.76 521.75 21.26 o -4 4 1 273.36 308.01 19.84 o -3 4 1 128.06 149.27 14.25 o -2 4 1 1438.34 1455.72 29.91 o -1 4 1 798.80 801.33 21.09 o 0 4 1 7195.09 7222.68 139.87 o 1 4 1 4237.26 4526.46 171.11 o 2 4 1 299.17 333.93 23.50 o 3 4 1 10442.53 10259.05 166.47 o 4 4 1 14991.15 15079.44 201.46 o 5 4 1 2323.44 2463.21 76.49 o 6 4 1 51.77 32.12 22.44 o 7 4 1 9511.78 9517.97 194.62 o 8 4 1 839.93 824.16 63.36 o 9 4 1 1603.68 1557.60 86.90 o 10 4 1 2000.09 1903.01 156.98 o 11 4 1 9505.36 9422.49 350.20 o 12 4 1 2.61 -3.82 58.87 o 13 4 1 550.66 548.49 73.18 o -13 5 1 1472.26 1486.22 99.41 o -12 5 1 159.74 150.77 35.27 o -11 5 1 1595.54 1636.30 88.59 o -10 5 1 238.16 221.68 28.03 o -9 5 1 11384.37 11390.66 167.00 o -8 5 1 58.09 66.41 19.71 o -7 5 1 1126.40 1129.49 41.06 o -6 5 1 692.81 715.36 31.15 o -5 5 1 3138.92 3150.94 54.20 o -4 5 1 4748.07 4571.52 72.37 o -3 5 1 5595.02 5407.59 79.26 o -2 5 1 11295.54 11112.76 160.47 o -1 5 1 924.63 934.57 35.64 o 0 5 1 697.18 679.80 30.70 o 1 5 1 242.51 259.12 25.16 o 2 5 1 1250.83 1359.45 44.32 o 3 5 1 7372.84 7404.78 118.65 o 4 5 1 311.03 312.74 26.60 o 5 5 1 1129.99 1172.20 43.35 o 6 5 1 5579.95 5684.24 126.87 o 7 5 1 171.25 155.26 38.24 o 8 5 1 3823.39 3798.46 104.58 o 9 5 1 9849.58 9873.17 587.03 o 10 5 1 572.83 658.86 63.39 o 11 5 1 499.98 508.54 62.05 o 12 5 1 31.54 27.95 43.35 o -12 6 1 778.95 774.09 73.26 o -11 6 1 2138.71 2179.43 75.36 o -10 6 1 3484.36 3510.56 94.60 o -9 6 1 2456.71 2383.68 75.02 o -8 6 1 1.16 9.11 21.42 o -7 6 1 2237.58 2175.82 65.40 o -6 6 1 1819.57 1810.07 57.78 o -5 6 1 1991.60 2030.10 58.81 o -4 6 1 7239.90 7260.94 116.25 o -3 6 1 532.87 559.41 26.90 o -2 6 1 20.76 26.22 14.20 o -1 6 1 0.10 22.55 18.62 o 0 6 1 7781.41 7956.57 127.72 o 1 6 1 1026.03 1021.28 46.71 o 2 6 1 75.96 76.96 17.21 o 3 6 1 2713.13 2751.77 65.89 o 4 6 1 8955.80 8835.25 140.66 o 5 6 1 280.34 287.15 33.41 o 6 6 1 56.73 56.46 24.40 o 7 6 1 3714.30 3651.47 102.56 o 8 6 1 1827.19 1714.75 70.66 o 9 6 1 1112.10 1090.24 74.84 o 10 6 1 180.31 174.31 46.88 o 11 6 1 1729.12 1708.66 158.07 o 12 6 1 0.36 -24.77 39.47 o -12 7 1 1572.01 1403.54 138.45 o -11 7 1 829.23 766.57 82.58 o -10 7 1 33.92 16.57 25.90 o -9 7 1 5195.37 5102.44 116.93 o -8 7 1 3584.13 3469.07 90.86 o -7 7 1 6.44 9.31 20.62 o -6 7 1 5930.21 5943.93 116.87 o -5 7 1 5425.98 5287.69 123.82 o -4 7 1 5054.06 4931.11 96.72 o -3 7 1 450.37 465.26 29.47 o -2 7 1 19548.63 19300.62 261.91 o -1 7 1 212.12 227.47 28.87 o 0 7 1 6230.41 6180.32 112.85 o 1 7 1 586.14 634.68 35.65 o 2 7 1 11352.01 11559.62 176.83 o 3 7 1 14.04 25.67 18.77 o 4 7 1 2786.33 2813.49 71.22 o 5 7 1 6.43 18.17 24.09 o 6 7 1 9528.85 9644.23 203.22 o 7 7 1 387.22 357.05 48.89 o 8 7 1 1537.52 1498.75 70.27 o 9 7 1 6464.50 6438.92 156.69 o 10 7 1 110.52 95.03 44.20 o 11 7 1 1143.71 1136.39 83.03 o -11 8 1 588.31 553.28 64.64 o -10 8 1 6206.17 6237.82 196.61 o -9 8 1 1122.09 1105.84 66.34 o -8 8 1 5330.20 5247.98 137.34 o -7 8 1 2598.82 2600.82 89.90 o -6 8 1 790.68 754.19 49.01 o -5 8 1 634.19 637.81 45.07 o -4 8 1 9859.76 9664.78 190.42 o -3 8 1 677.94 667.64 34.73 o -2 8 1 2711.29 2792.46 73.53 o -1 8 1 364.66 391.22 31.42 o 0 8 1 15700.42 15773.05 230.10 o 1 8 1 198.33 210.12 26.53 o 2 8 1 1296.60 1265.70 50.80 o 3 8 1 2300.66 2253.04 66.69 o 4 8 1 4779.28 4766.85 121.47 o 5 8 1 1047.10 1048.20 58.91 o 6 8 1 265.35 273.54 36.70 o 7 8 1 8907.93 8944.36 189.97 o 8 8 1 1736.92 1768.25 79.36 o 9 8 1 508.87 538.24 49.81 o 10 8 1 40.88 59.70 44.89 o -10 9 1 388.51 288.37 53.12 o -9 9 1 1498.89 1478.03 94.75 o -8 9 1 5485.99 5357.34 142.46 o -7 9 1 430.13 398.75 43.67 o -6 9 1 5622.51 5721.03 145.73 o -5 9 1 877.20 864.96 54.60 o -4 9 1 2589.51 2703.03 91.87 o -3 9 1 2617.49 2647.23 76.30 o -2 9 1 9275.83 9497.18 164.25 o -1 9 1 2775.66 2862.66 78.27 o 0 9 1 1683.82 1669.57 59.48 o 1 9 1 204.77 193.62 27.70 o 2 9 1 14994.51 15226.02 232.05 o 3 9 1 1186.17 1171.00 52.11 o 4 9 1 2289.70 2277.42 85.26 o 5 9 1 4003.88 4165.92 120.23 o 6 9 1 4299.65 4342.33 124.62 o 7 9 1 45.83 78.78 30.72 o 8 9 1 1003.09 931.61 61.17 o 9 9 1 4029.34 3993.79 126.82 o -9 10 1 0.22 -49.60 56.14 o -8 10 1 1430.08 1431.33 136.27 o -7 10 1 791.46 759.79 57.70 o -6 10 1 3014.29 3104.14 108.88 o -5 10 1 4.77 37.04 30.94 o -4 10 1 3635.20 3705.41 113.39 o -3 10 1 535.27 529.24 46.71 o -2 10 1 1710.82 1781.62 64.36 o -1 10 1 1672.98 1726.99 63.86 o 0 10 1 9780.50 10066.53 253.56 o 1 10 1 2359.27 2473.43 77.24 o 2 10 1 121.58 106.45 27.32 o 3 10 1 1165.67 1201.65 83.89 o 4 10 1 5081.64 5172.53 139.89 o 5 10 1 1189.12 1064.36 80.29 o 6 10 1 2362.98 2408.06 95.14 o 7 10 1 5822.10 5929.20 187.18 o 8 10 1 1968.75 1919.40 85.37 o -7 11 1 196.31 236.92 56.63 o -6 11 1 1193.49 1200.23 73.13 o -5 11 1 234.86 220.40 40.81 o -4 11 1 1687.75 1622.05 83.88 o -3 11 1 265.59 291.74 36.35 o -2 11 1 4670.53 4782.51 132.47 o -1 11 1 372.88 370.92 38.74 o 0 11 1 301.22 396.43 44.41 o 1 11 1 207.75 195.41 33.37 o 2 11 1 7208.82 7423.81 155.53 o 3 11 1 923.40 864.96 60.77 o 4 11 1 62.53 49.88 35.11 o 5 11 1 1426.92 1297.56 73.64 o 6 11 1 3343.68 3286.85 147.40 o 7 11 1 130.44 174.52 44.80 o -5 12 1 423.02 381.09 63.20 o -4 12 1 4774.33 4940.68 144.59 o -3 12 1 131.97 71.51 33.62 o -2 12 1 1183.41 1229.40 71.24 o -1 12 1 654.07 619.90 46.40 o 0 12 1 7814.24 8278.44 168.18 o 1 12 1 1.34 -34.45 32.62 o 2 12 1 282.94 255.29 41.15 o 3 12 1 8.50 22.65 34.05 o 4 12 1 7094.71 7349.18 183.87 o 5 12 1 186.86 159.14 43.66 o -1 13 1 26.54 -14.72 39.45 o 0 13 1 108.63 102.04 38.67 o 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