#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203351.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_2203351_Fobs loop_ _publ_author_name 'Aris, Damian R.' 'Barker, James' 'Errington, William' 'Wallbridge, Malcolm G. H.' _publ_section_title ; Bis(N,N'-diphenylacetamidinato)ethylindium(III) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m302 _journal_page_last m303 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.110 _cell_angle_beta 94.830 _cell_angle_gamma 111.920 _cell_length_a 10.0560 _cell_length_b 12.0140 _cell_length_c 12.8420 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8720 _[local]_cod_data_source_file tk6150Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' INDRA in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.34 _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' 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 7629.42 8906.26 57.27 o 2 0 0 160.92 196.11 9.24 o 3 0 0 896.66 987.19 20.98 o 4 0 0 4054.83 4549.32 50.58 o 5 0 0 5989.41 6803.66 76.12 o 6 0 0 216.54 224.28 20.22 o 7 0 0 480.21 512.36 27.33 o 8 0 0 1057.69 1068.05 38.71 o 9 0 0 341.54 309.87 28.46 o 10 0 0 0.76 -5.29 23.41 o -10 1 0 590.06 503.82 33.69 o -9 1 0 310.43 310.57 26.83 o -8 1 0 960.50 971.45 35.85 o -7 1 0 110.51 67.66 18.79 o -6 1 0 2352.23 2426.72 42.79 o -5 1 0 2530.29 2590.76 39.97 o -4 1 0 356.47 362.33 15.43 o -3 1 0 19.85 12.07 9.66 o -2 1 0 199.90 215.93 8.46 o -1 1 0 8903.02 10684.26 63.16 o 1 1 0 820.75 893.31 14.82 o 2 1 0 6900.25 6843.04 65.54 o 3 1 0 5239.46 5432.33 62.43 o 4 1 0 493.38 472.31 19.13 o 5 1 0 3.91 43.30 13.92 o 6 1 0 1203.78 1207.38 33.66 o 7 1 0 1283.27 1298.43 37.78 o 8 1 0 388.60 378.15 26.77 o 9 1 0 2.96 25.91 22.01 o 10 1 0 262.30 220.36 29.49 o -11 2 0 163.46 126.00 26.97 o -10 2 0 210.34 192.46 28.01 o -9 2 0 90.40 65.12 22.71 o -8 2 0 52.76 45.54 19.80 o -7 2 0 1320.74 1314.65 35.40 o -6 2 0 1544.69 1826.09 34.84 o -5 2 0 1443.98 1639.05 31.00 o -4 2 0 46.75 28.06 10.61 o -3 2 0 832.71 766.08 18.12 o -1 2 0 1200.09 1153.97 16.47 o 0 2 0 557.87 697.71 34.34 o 1 2 0 15713.33 18207.28 128.78 o 2 2 0 5366.72 5759.25 60.80 o 3 2 0 836.22 1036.51 23.19 o 4 2 0 427.91 482.22 20.56 o 5 2 0 1842.79 1878.74 39.52 o 6 2 0 1598.33 1612.59 40.16 o 7 2 0 219.09 236.86 24.70 o 8 2 0 1.78 8.63 20.64 o 9 2 0 268.92 260.07 28.43 o -11 3 0 155.92 160.03 27.70 o -10 3 0 23.90 35.96 21.51 o -9 3 0 237.43 252.76 25.51 o -8 3 0 934.67 952.69 33.61 o -7 3 0 1393.88 1483.50 34.95 o -6 3 0 188.55 189.10 17.17 o -5 3 0 1285.86 1481.43 29.52 o -4 3 0 5992.88 6228.03 67.86 o -3 3 0 186.09 190.36 12.97 o -2 3 0 2948.18 3566.36 38.99 o -1 3 0 615.07 748.96 15.66 o 0 3 0 4796.88 5558.14 43.44 o 1 3 0 8605.14 9088.11 87.61 o 2 3 0 881.50 812.93 21.15 o 3 3 0 1267.90 1191.22 27.81 o 4 3 0 1324.32 1228.28 31.54 o 5 3 0 945.06 893.34 30.39 o 6 3 0 64.55 104.94 20.84 o 7 3 0 173.89 191.09 24.17 o 8 3 0 324.84 324.99 29.46 o 9 3 0 165.91 139.67 26.89 o -11 4 0 162.60 155.16 26.13 o -10 4 0 670.04 592.88 32.82 o -9 4 0 1064.58 1002.68 38.40 o -8 4 0 613.04 616.35 29.49 o -7 4 0 117.05 81.25 18.71 o -6 4 0 1520.74 1571.95 33.05 o -5 4 0 10453.30 11968.91 106.17 o -3 4 0 1612.02 2039.25 29.63 o -2 4 0 8197.56 7598.36 80.10 o -1 4 0 8333.42 9299.70 86.68 o 0 4 0 1247.70 1260.30 48.17 o 1 4 0 25.41 21.51 10.73 o 2 4 0 415.44 407.67 18.09 o 3 4 0 2653.38 2815.18 46.74 o 4 4 0 561.59 579.75 26.24 o 5 4 0 211.59 235.37 22.77 o 6 4 0 505.07 494.35 28.57 o 7 4 0 574.55 586.21 33.64 o 8 4 0 204.72 237.39 29.18 o -11 5 0 572.76 534.12 33.50 o -10 5 0 90.62 106.71 22.77 o -9 5 0 63.35 61.81 20.70 o -8 5 0 72.52 103.57 19.83 o -7 5 0 1401.75 1640.09 37.64 o -6 5 0 1513.12 1526.30 33.36 o -5 5 0 52.79 24.39 12.46 o -4 5 0 94.77 104.10 12.66 o -3 5 0 5006.86 5760.20 57.58 o -2 5 0 3456.80 3886.09 50.02 o -1 5 0 1704.33 1932.32 31.79 o 0 5 0 28.37 54.98 7.55 o 1 5 0 1898.14 1983.57 36.89 o 2 5 0 3858.51 3593.78 53.38 o 3 5 0 780.52 812.20 28.29 o 4 5 0 148.14 126.68 19.55 o 5 5 0 185.34 168.74 22.80 o 6 5 0 120.83 100.27 22.38 o 7 5 0 115.30 114.55 24.11 o -11 6 0 347.00 298.72 29.83 o -10 6 0 66.02 49.74 22.85 o -9 6 0 257.16 226.35 25.18 o -8 6 0 1794.60 1990.43 44.56 o -7 6 0 1392.21 1530.61 38.06 o -6 6 0 1061.28 1200.91 32.21 o -5 6 0 612.85 584.48 23.05 o -4 6 0 2678.64 2873.77 42.04 o -3 6 0 2614.01 2504.11 37.67 o -2 6 0 79.17 85.59 12.13 o -1 6 0 1355.29 1543.80 30.30 o 0 6 0 6156.55 7137.54 614.05 o 1 6 0 2105.11 2415.24 46.07 o 2 6 0 500.32 483.79 24.23 o 3 6 0 36.72 36.10 18.29 o 4 6 0 1289.38 1371.92 40.36 o 5 6 0 618.26 673.90 33.94 o 6 6 0 23.88 7.14 21.59 o 7 6 0 61.13 56.49 23.81 o -11 7 0 2.43 4.62 21.90 o -10 7 0 565.41 616.71 33.89 o -9 7 0 575.24 682.00 32.21 o -8 7 0 220.83 212.15 23.75 o -7 7 0 563.28 668.14 27.84 o -6 7 0 1970.89 2314.33 42.77 o -5 7 0 1256.15 1317.11 32.46 o -4 7 0 1783.30 1998.05 36.41 o -3 7 0 145.51 135.58 14.90 o -2 7 0 1271.40 1464.94 33.08 o -1 7 0 4994.05 5803.22 76.18 o 0 7 0 701.08 745.79 18.54 o 1 7 0 244.38 287.13 22.74 o 2 7 0 811.38 799.85 30.00 o 3 7 0 2470.09 2458.79 52.51 o 4 7 0 1107.12 940.00 36.02 o 5 7 0 3.41 -20.75 20.75 o 6 7 0 52.81 78.17 26.19 o -11 8 0 350.79 380.53 32.12 o -10 8 0 661.24 723.90 35.04 o -9 8 0 166.24 179.08 25.68 o -8 8 0 30.12 41.59 20.50 o -7 8 0 1146.20 1307.45 38.29 o -6 8 0 1223.13 1392.31 38.17 o -5 8 0 1502.80 1523.53 37.59 o -4 8 0 6.46 -0.31 13.53 o -3 8 0 2049.50 2221.69 41.98 o -2 8 0 2230.43 2546.45 45.18 o -1 8 0 1052.74 1248.44 32.29 o 0 8 0 4.13 19.44 14.20 o 1 8 0 176.52 185.80 21.76 o 2 8 0 1693.52 1794.47 44.25 o 3 8 0 720.19 846.48 36.94 o 4 8 0 24.10 -11.62 21.03 o 5 8 0 175.84 195.10 26.69 o -9 9 0 79.03 108.86 23.64 o -8 9 0 868.59 943.22 37.17 o -7 9 0 333.47 393.22 26.94 o -6 9 0 881.98 843.04 35.09 o -5 9 0 92.51 36.89 17.84 o -4 9 0 142.13 90.74 17.17 o -3 9 0 690.06 701.88 28.37 o -2 9 0 849.68 1011.50 32.96 o -1 9 0 116.00 148.89 18.93 o 0 9 0 455.68 530.28 29.31 o 1 9 0 100.56 176.75 21.99 o 2 9 0 98.44 81.75 20.11 o 3 9 0 63.65 46.30 21.15 o 4 9 0 229.33 187.03 27.92 o -10 10 0 346.21 314.27 31.70 o -9 10 0 595.40 626.04 35.09 o -8 10 0 574.52 597.45 32.18 o -7 10 0 85.32 31.26 21.43 o -6 10 0 111.82 55.15 20.81 o -5 10 0 925.87 824.08 33.24 o -4 10 0 689.46 651.25 28.88 o -3 10 0 79.23 109.90 18.37 o -2 10 0 591.57 626.38 29.55 o -1 10 0 986.66 1042.28 35.04 o 0 10 0 431.25 461.53 18.55 o 1 10 0 82.07 119.87 22.80 o 2 10 0 99.06 96.06 21.68 o 3 10 0 275.84 277.10 29.10 o -9 11 0 614.21 605.88 35.96 o -8 11 0 26.52 11.65 20.50 o -7 11 0 758.39 764.96 35.88 o -6 11 0 742.38 592.32 32.15 o -5 11 0 194.06 175.97 21.20 o -4 11 0 91.93 59.40 17.81 o -3 11 0 315.59 336.17 24.00 o -2 11 0 1263.56 1489.44 42.85 o -1 11 0 486.20 547.06 29.21 o 0 11 0 5.49 3.44 12.19 o 1 11 0 80.29 76.43 22.91 o -8 12 0 656.75 651.36 38.37 o -7 12 0 754.35 824.27 37.98 o -6 12 0 270.33 166.11 24.93 o -5 12 0 0.19 4.06 17.92 o -4 12 0 116.34 178.71 22.57 o -3 12 0 645.90 639.68 33.27 o -2 12 0 251.78 317.82 27.03 o -1 12 0 1.27 3.98 20.25 o -6 13 0 105.75 118.78 24.37 o -5 13 0 270.66 310.43 26.61 o -4 13 0 299.62 341.10 28.01 o 2 -13 1 462.17 525.22 33.86 o 3 -13 1 143.33 137.88 23.36 o 4 -13 1 24.41 -6.83 19.77 o 5 -13 1 365.50 384.00 28.40 o 6 -13 1 157.25 150.17 23.53 o 7 -13 1 136.00 111.10 27.39 o 0 -12 1 316.51 381.16 19.74 o 1 -12 1 404.95 416.69 28.32 o 2 -12 1 138.07 165.55 23.44 o 3 -12 1 13.65 34.06 18.57 o 4 -12 1 1334.71 1443.62 43.49 o 5 -12 1 674.33 743.03 34.20 o 6 -12 1 336.12 253.60 26.41 o 7 -12 1 11.03 24.48 22.01 o 8 -12 1 177.69 148.41 26.16 o -2 -11 1 126.92 134.10 23.41 o -1 -11 1 542.07 572.21 32.88 o 0 -11 1 311.25 343.61 18.14 o 1 -11 1 9.14 3.33 17.00 o 2 -11 1 266.34 319.00 24.48 o 3 -11 1 696.81 721.85 31.51 o 4 -11 1 541.16 594.62 29.49 o 5 -11 1 419.47 351.10 24.23 o 6 -11 1 39.19 20.81 19.02 o 7 -11 1 318.25 291.55 27.14 o 8 -11 1 150.12 101.39 23.89 o 9 -11 1 42.58 47.30 25.32 o -3 -10 1 228.67 208.46 26.89 o -2 -10 1 518.92 512.64 30.19 o -1 -10 1 115.90 146.17 23.27 o 0 -10 1 172.64 154.81 16.19 o 1 -10 1 636.81 734.15 31.09 o 2 -10 1 890.21 1010.66 35.23 o 3 -10 1 336.15 351.12 23.47 o 4 -10 1 174.80 183.31 20.28 o 5 -10 1 2529.75 2170.57 47.75 o 6 -10 1 2027.88 2202.39 48.93 o 7 -10 1 658.07 661.55 31.90 o 8 -10 1 17.03 -15.46 20.64 o 9 -10 1 445.26 493.68 33.30 o 10 -10 1 710.01 796.66 37.19 o -4 -9 1 313.98 262.40 26.97 o -3 -9 1 596.11 563.47 30.28 o -2 -9 1 19.50 -14.26 22.21 o -1 -9 1 0.22 14.87 20.00 o 0 -9 1 1050.27 1183.23 24.83 o 1 -9 1 647.29 727.20 29.10 o 2 -9 1 116.53 147.71 19.16 o 3 -9 1 750.25 826.07 29.44 o 4 -9 1 703.56 782.82 29.10 o 5 -9 1 835.75 873.34 32.46 o 6 -9 1 707.23 809.54 33.36 o 7 -9 1 13.97 39.91 19.13 o 8 -9 1 1437.78 1541.28 43.38 o 9 -9 1 439.43 582.38 32.40 o 10 -9 1 191.99 196.86 26.80 o -5 -8 1 436.51 460.10 31.76 o -4 -8 1 704.88 735.38 34.92 o -3 -8 1 68.46 78.25 22.29 o -2 -8 1 159.18 191.76 21.87 o -1 -8 1 1132.14 1409.31 38.62 o 0 -8 1 1832.95 1955.79 65.91 o 1 -8 1 1033.04 1256.40 32.18 o 2 -8 1 582.93 706.11 25.96 o 3 -8 1 1103.64 1212.82 31.34 o 4 -8 1 1069.43 1076.48 30.64 o 5 -8 1 30.68 12.69 16.13 o 6 -8 1 9.35 -2.52 16.69 o 7 -8 1 1272.54 1420.66 39.32 o 8 -8 1 319.25 318.10 26.41 o 9 -8 1 20.77 17.39 21.48 o 10 -8 1 145.00 147.93 24.87 o 11 -8 1 443.44 426.27 32.66 o -6 -7 1 543.08 519.84 32.49 o -5 -7 1 364.89 419.63 29.21 o -4 -7 1 121.95 82.40 21.29 o -3 -7 1 1346.97 1287.99 37.53 o -2 -7 1 1490.75 1257.88 33.94 o -1 -7 1 661.59 689.25 27.95 o 0 -7 1 220.40 256.95 25.43 o 1 -7 1 945.13 1100.65 27.73 o 2 -7 1 4083.94 4590.91 60.94 o 3 -7 1 1690.05 1841.94 36.38 o 4 -7 1 118.22 106.34 14.98 o 5 -7 1 934.26 1009.60 29.21 o 6 -7 1 1839.03 2180.23 42.01 o 7 -7 1 1845.75 1938.65 42.77 o 8 -7 1 70.38 58.65 21.17 o 9 -7 1 225.69 219.41 24.53 o 10 -7 1 924.10 930.48 39.15 o 11 -7 1 322.19 325.02 30.44 o -7 -6 1 261.74 260.24 27.84 o -6 -6 1 222.75 204.17 25.57 o -5 -6 1 30.80 10.31 20.31 o -4 -6 1 1599.67 1706.75 42.65 o -3 -6 1 2731.08 3019.52 52.35 o -2 -6 1 888.56 979.35 28.48 o -1 -6 1 34.84 51.45 14.28 o 0 -6 1 2802.12 3361.51 214.66 o 1 -6 1 4962.65 6016.97 78.53 o 2 -6 1 5176.13 6009.47 77.64 o 3 -6 1 315.53 338.69 18.37 o 4 -6 1 4572.20 5416.75 62.34 o 5 -6 1 792.33 847.58 26.30 o 6 -6 1 2582.92 3120.49 48.34 o 7 -6 1 73.28 67.55 19.44 o 8 -6 1 650.44 637.22 29.80 o 9 -6 1 985.14 1054.35 36.66 o 10 -6 1 226.27 219.80 26.21 o 11 -6 1 0.05 -21.68 21.68 o -8 -5 1 240.29 215.23 29.10 o -7 -5 1 18.63 43.19 21.51 o -6 -5 1 1.68 0.45 19.66 o -5 -5 1 302.44 283.99 23.39 o -4 -5 1 1050.95 978.57 31.34 o -3 -5 1 1167.82 1080.29 29.83 o -2 -5 1 431.25 393.89 18.79 o -1 -5 1 964.37 1007.19 24.17 o 0 -5 1 844.84 877.00 15.18 o 1 -5 1 460.33 493.12 16.47 o 2 -5 1 2.58 6.50 8.96 o 3 -5 1 6146.18 7176.63 77.75 o 4 -5 1 1153.59 1179.49 24.73 o 5 -5 1 5060.75 5802.33 64.25 o 6 -5 1 9.39 6.13 14.26 o 7 -5 1 1511.28 1789.56 38.99 o 8 -5 1 713.52 770.45 32.21 o 9 -5 1 245.66 240.22 25.21 o 10 -5 1 44.33 23.67 22.60 o 11 -5 1 51.46 42.91 23.67 o -8 -4 1 4.99 -0.08 21.15 o -7 -4 1 78.68 91.53 23.69 o -6 -4 1 624.84 572.18 32.24 o -5 -4 1 1836.01 1840.85 41.31 o -4 -4 1 75.06 93.21 16.55 o -3 -4 1 1587.44 1845.35 35.68 o -2 -4 1 1384.45 1334.45 27.75 o -1 -4 1 8133.59 10285.13 101.19 o 0 -4 1 15.93 18.41 6.45 o 1 -4 1 1616.13 1837.18 30.75 o 2 -4 1 3104.40 2962.67 41.25 o 3 -4 1 3075.59 3557.51 42.21 o 4 -4 1 11.58 12.91 9.86 o 5 -4 1 431.63 429.91 19.49 o 6 -4 1 1463.06 1554.75 33.33 o 7 -4 1 2168.58 2323.41 43.72 o 8 -4 1 1075.91 1118.43 36.83 o 9 -4 1 88.32 89.62 21.45 o 10 -4 1 228.00 212.94 26.27 o 11 -4 1 158.85 88.70 30.56 o -9 -3 1 0.00 33.61 23.55 o -8 -3 1 516.29 511.94 32.32 o -7 -3 1 680.02 600.55 31.54 o -6 -3 1 302.39 289.31 23.50 o -5 -3 1 101.98 68.20 17.22 o -4 -3 1 3133.56 3015.74 46.55 o -3 -3 1 2361.19 1980.21 35.76 o -2 -3 1 4513.73 3818.59 50.83 o -1 -3 1 5.52 15.40 10.59 o 0 -3 1 4170.13 4925.78 92.31 o 1 -3 1 3389.21 3606.58 42.51 o 2 -3 1 4478.23 4828.44 48.93 o 3 -3 1 854.73 1074.80 21.31 o 4 -3 1 3687.32 3996.85 50.24 o 5 -3 1 1997.26 2049.83 33.80 o 6 -3 1 1366.40 1444.94 31.45 o 7 -3 1 8.44 4.40 16.83 o 8 -3 1 1096.96 1089.08 36.19 o 9 -3 1 1652.34 1644.80 45.34 o 10 -3 1 136.76 144.18 28.40 o 11 -3 1 58.77 79.37 26.05 o -9 -2 1 518.18 511.04 34.17 o -8 -2 1 653.28 701.74 32.80 o -7 -2 1 416.56 450.27 27.31 o -6 -2 1 90.81 98.67 19.49 o -5 -2 1 2113.69 2224.29 41.51 o -4 -2 1 6054.63 6513.76 72.62 o -3 -2 1 105.20 67.50 11.17 o -1 -2 1 9022.50 11533.57 97.27 o 0 -2 1 2160.22 2565.94 102.13 o 1 -2 1 3785.73 3926.67 40.86 o 2 -2 1 24135.08 25489.50 139.73 o 3 -2 1 2047.66 2320.63 30.28 o 4 -2 1 6688.76 7570.69 67.75 o 5 -2 1 1942.58 2068.71 35.32 o 6 -2 1 59.90 46.55 15.74 o 7 -2 1 1373.89 1528.54 38.09 o 8 -2 1 1795.95 1827.49 44.56 o 9 -2 1 700.68 612.23 33.86 o 10 -2 1 20.93 30.36 23.05 o -10 -1 1 228.93 259.68 28.48 o -9 -1 1 426.55 448.06 29.88 o -8 -1 1 35.86 43.58 21.12 o -7 -1 1 7.55 30.33 18.40 o -6 -1 1 1101.18 1132.46 31.45 o -5 -1 1 5239.53 5491.34 70.72 o -4 -1 1 1603.78 1645.94 31.48 o -3 -1 1 307.18 331.74 14.62 o -2 -1 1 2955.90 2923.48 37.28 o -1 -1 1 3789.17 3336.31 37.61 o 0 -1 1 11419.87 11050.35 1294.48 o 2 -1 1 4917.42 5333.94 51.81 o 3 -1 1 3122.76 3327.74 41.37 o 4 -1 1 763.92 769.21 20.03 o 5 -1 1 28.80 20.89 12.63 o 6 -1 1 989.77 1071.74 29.91 o 7 -1 1 461.14 457.69 26.77 o 8 -1 1 163.35 153.23 23.55 o 9 -1 1 9.66 12.94 21.54 o 10 -1 1 407.01 406.44 32.68 o -10 0 1 409.31 361.04 30.86 o -9 0 1 89.04 53.66 21.65 o -8 0 1 246.75 262.12 24.00 o -7 0 1 501.11 454.53 27.39 o -6 0 1 3242.46 3582.10 54.33 o -5 0 1 104.93 130.65 14.93 o -4 0 1 2644.68 3014.68 42.43 o -3 0 1 8979.11 10173.41 89.40 o -2 0 1 20600.87 21218.79 121.89 o -1 0 1 1859.00 2072.83 21.40 o 1 0 1 5808.85 6333.31 58.48 o 2 0 1 2457.57 2634.96 32.63 o 3 0 1 854.31 895.02 21.73 o 4 0 1 179.92 191.09 14.31 o 5 0 1 1747.95 1900.84 35.82 o 6 0 1 2646.94 2748.19 48.40 o 7 0 1 37.12 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