#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180937 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201749.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_2201749_Fobs loop_ _publ_author_name 'Rajeswaran, Manju' 'Jarikov, Viktor V.' _publ_section_title ; Tris(quinolin-8-olato)indium(III) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m306 _journal_page_last m307 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.633 _cell_angle_beta 88.147 _cell_angle_gamma 83.549 _cell_length_a 6.1860 _cell_length_b 13.4360 _cell_length_c 14.7250 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.7882 _cod_data_source_file ac6038Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Inq3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.79 _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 2 0 0 2127.59 2112.42 48.85 o 3 0 0 104.87 94.82 8.18 o 4 0 0 399.65 354.19 14.41 o 5 0 0 1239.70 1328.87 52.19 o 6 0 0 168.99 143.04 43.10 o 7 0 0 371.63 276.70 64.30 o -7 1 0 54.92 80.39 46.40 o -6 1 0 312.20 306.65 42.87 o -5 1 0 1331.16 1371.06 53.07 o -4 1 0 43.65 32.84 11.47 o -3 1 0 1293.62 1314.79 31.43 o -2 1 0 116.47 108.34 6.94 o 2 1 0 6966.18 7397.37 228.63 o 3 1 0 268.83 290.85 21.47 o 4 1 0 1877.99 1939.05 89.47 o 5 1 0 332.18 339.87 41.09 o 6 1 0 1000.55 1046.13 74.46 o 7 1 0 203.42 158.98 52.96 o -7 2 0 282.62 384.43 66.63 o -6 2 0 36.44 62.77 37.29 o -5 2 0 6.34 -2.41 15.48 o -4 2 0 3905.67 4090.59 136.46 o -3 2 0 49.25 42.33 8.67 o -2 2 0 436.88 414.59 13.51 o -1 2 0 1778.40 1671.19 144.34 o 1 2 0 4114.66 2439.99 1266.61 o 2 2 0 125.42 114.45 7.89 o 3 2 0 2653.98 2659.42 133.83 o 4 2 0 11.53 23.56 14.25 o 5 2 0 2334.62 2390.28 103.63 o 6 2 0 28.79 27.36 44.20 o 7 2 0 114.57 65.91 59.00 o -7 3 0 325.92 285.70 67.67 o -6 3 0 563.84 533.29 60.26 o -5 3 0 653.29 631.14 48.37 o -4 3 0 118.03 126.03 14.43 o -3 3 0 1971.71 2102.00 52.95 o -2 3 0 1780.75 1729.11 68.98 o -1 3 0 494.15 436.51 25.49 o 0 3 0 7015.34 5693.31 311.21 o 1 3 0 17127.99 14713.34 1331.73 o 2 3 0 5968.23 5846.35 369.13 o 3 3 0 74.32 75.03 16.06 o 4 3 0 1055.83 1148.46 66.52 o 5 3 0 465.43 508.21 43.30 o 6 3 0 696.88 788.26 85.89 o 7 3 0 259.74 345.29 69.40 o -7 4 0 0.12 -65.09 65.09 o -6 4 0 777.68 886.78 62.41 o -5 4 0 18.67 30.62 18.14 o -4 4 0 2156.27 2131.57 86.84 o -3 4 0 2360.20 2423.24 111.33 o -2 4 0 248.16 217.04 12.66 o -1 4 0 1279.61 1206.82 126.81 o 0 4 0 1256.83 1039.74 38.64 o 1 4 0 15242.39 13478.91 1211.49 o 2 4 0 346.96 371.42 26.44 o 3 4 0 3561.61 3552.93 124.14 o 4 4 0 1029.12 953.31 34.97 o 5 4 0 426.22 392.83 31.81 o 6 4 0 677.38 662.08 48.52 o 7 4 0 93.03 63.35 57.08 o -7 5 0 170.65 163.13 89.48 o -6 5 0 92.70 145.83 46.47 o -5 5 0 449.75 443.62 41.48 o -4 5 0 1363.80 1312.40 81.89 o -3 5 0 181.65 175.65 19.17 o -2 5 0 1140.89 1105.43 54.52 o -1 5 0 5.94 14.42 10.55 o 0 5 0 1095.95 917.67 69.83 o 1 5 0 244.93 262.14 25.11 o 2 5 0 7736.98 7127.85 688.73 o 3 5 0 3446.26 3615.26 227.67 o 4 5 0 325.55 306.26 24.57 o 5 5 0 971.34 934.98 49.66 o 6 5 0 50.43 22.73 29.39 o 7 5 0 418.79 450.29 99.16 o -6 6 0 103.29 123.41 73.79 o -5 6 0 205.35 201.79 28.19 o -4 6 0 64.09 59.03 21.62 o -3 6 0 2406.81 2458.99 133.08 o -2 6 0 197.30 206.03 22.93 o -1 6 0 1644.22 1730.78 207.83 o 0 6 0 405.33 324.91 72.66 o 1 6 0 4101.16 3804.15 313.32 o 2 6 0 530.77 565.52 59.63 o 3 6 0 312.95 333.18 24.69 o 4 6 0 102.34 122.41 25.58 o 5 6 0 350.45 336.93 31.61 o 6 6 0 726.90 706.46 79.32 o 7 6 0 24.95 -69.57 69.57 o -6 7 0 253.20 241.39 119.95 o -5 7 0 25.77 8.64 36.86 o -4 7 0 914.87 826.20 68.19 o -3 7 0 2.19 -17.04 21.14 o -2 7 0 1186.53 1228.73 107.09 o -1 7 0 2724.61 2411.76 278.63 o 0 7 0 2719.12 2489.24 125.68 o 1 7 0 364.04 324.55 56.37 o 2 7 0 1863.27 1741.42 142.35 o 3 7 0 326.20 305.89 36.54 o 4 7 0 54.59 59.62 26.61 o 5 7 0 408.86 465.61 49.16 o 6 7 0 60.08 -5.52 32.80 o 7 7 0 320.59 415.50 77.41 o -6 8 0 2.78 32.51 88.07 o -5 8 0 231.25 193.79 56.24 o -4 8 0 1.13 41.92 44.84 o -3 8 0 1085.55 1031.62 61.87 o -2 8 0 728.18 864.27 54.88 o -1 8 0 604.15 622.54 142.57 o 0 8 0 595.96 453.10 41.56 o 1 8 0 140.51 155.70 17.88 o 2 8 0 1285.32 1297.35 132.49 o 3 8 0 54.62 65.70 18.10 o 4 8 0 1671.51 1810.26 175.80 o 5 8 0 210.66 162.91 40.96 o 6 8 0 210.25 230.03 60.50 o 7 8 0 154.01 414.62 169.07 o -5 9 0 60.78 81.22 54.34 o -4 9 0 159.15 144.33 60.64 o -3 9 0 462.57 359.91 71.39 o -2 9 0 149.57 134.92 43.74 o -1 9 0 2350.67 2367.90 422.87 o 0 9 0 7.10 -37.53 37.53 o 1 9 0 589.33 577.50 56.35 o 2 9 0 78.71 105.43 38.69 o 3 9 0 635.17 754.46 84.27 o 4 9 0 670.22 744.72 71.13 o 5 9 0 164.21 109.64 51.25 o 6 9 0 311.57 287.74 72.71 o -5 10 0 38.27 29.42 84.61 o -4 10 0 277.77 200.45 77.75 o -3 10 0 24.50 -2.12 78.03 o -2 10 0 499.26 407.83 67.71 o -1 10 0 479.30 438.37 117.47 o 0 10 0 762.07 690.65 64.55 o 1 10 0 89.48 128.14 59.02 o 2 10 0 559.08 672.71 46.17 o 3 10 0 12.96 -7.46 37.39 o 4 10 0 109.84 69.35 45.41 o 5 10 0 492.28 461.65 72.51 o 6 10 0 0.72 2.57 65.53 o -4 11 0 1.03 24.03 84.11 o -3 11 0 399.20 469.18 89.34 o -2 11 0 25.79 68.14 55.27 o -1 11 0 246.99 251.06 67.85 o 0 11 0 404.70 352.70 71.67 o 1 11 0 249.44 206.81 66.02 o 2 11 0 321.70 229.57 64.46 o 3 11 0 295.70 324.07 50.36 o 4 11 0 123.58 149.37 47.97 o 5 11 0 7.56 -3.62 63.90 o 6 11 0 118.61 46.04 63.93 o -4 12 0 144.36 -49.05 101.92 o -3 12 0 35.78 20.21 86.94 o -2 12 0 362.61 344.08 77.47 o -1 12 0 84.17 -25.73 51.46 o 0 12 0 191.78 171.61 79.30 o 1 12 0 478.72 395.25 85.67 o 2 12 0 1.52 -29.54 50.04 o 3 12 0 148.97 189.84 45.94 o 4 12 0 11.90 -65.31 65.31 o 5 12 0 120.89 108.00 82.13 o -3 13 0 123.83 108.99 107.01 o -2 13 0 107.05 141.08 77.75 o -1 13 0 104.19 120.16 78.03 o 0 13 0 266.96 238.48 86.80 o 1 13 0 0.23 -62.20 88.78 o 2 13 0 152.62 187.45 108.42 o 3 13 0 1.21 -68.14 106.87 o 4 13 0 1.02 -33.79 110.26 o -2 14 0 19.65 -60.22 76.34 o -1 14 0 204.93 182.36 80.86 o 0 14 0 19.33 -27.71 102.49 o 1 14 0 273.51 236.92 109.84 o 2 14 0 25.72 4.52 69.41 o 3 14 0 40.27 83.69 86.09 o 4 14 0 28.85 71.95 121.43 o 0 15 0 65.78 204.27 118.04 o 1 15 0 81.18 88.92 121.43 o 2 15 0 25.85 28.78 67.08 o -3 -14 1 3.94 40.85 90.75 o -2 -14 1 94.15 53.58 84.82 o -1 -14 1 0.97 -117.33 117.33 o 0 -14 1 112.50 12.58 109.27 o 1 -14 1 37.73 40.57 81.28 o -4 -13 1 7.93 -66.02 84.25 o -3 -13 1 158.92 189.14 107.29 o -2 -13 1 15.16 -49.48 112.38 o -1 -13 1 170.48 201.87 74.78 o 0 -13 1 107.56 66.02 95.84 o 1 -13 1 38.76 26.86 61.92 o 2 -13 1 169.62 53.86 89.77 o 3 -13 1 11.44 127.37 108.00 o -5 -12 1 3.49 66.30 106.02 o -4 -12 1 241.40 186.60 84.39 o -3 -12 1 11.45 -27.42 59.51 o -2 -12 1 231.52 141.20 51.26 o -1 -12 1 206.87 252.90 71.25 o 0 -12 1 87.89 85.69 43.40 o 1 -12 1 361.60 201.30 102.77 o 2 -12 1 7.22 16.26 62.91 o 3 -12 1 259.71 243.71 82.70 o -5 -11 1 155.24 170.54 52.96 o -4 -11 1 35.36 29.69 63.75 o -3 -11 1 78.70 29.97 50.61 o -2 -11 1 750.01 689.57 110.55 o -1 -11 1 15.11 24.74 69.55 o 0 -11 1 668.02 499.43 72.80 o 1 -11 1 28.41 -10.46 37.87 o 2 -11 1 423.05 314.25 87.08 o 3 -11 1 85.06 42.13 56.12 o 4 -11 1 188.90 56.26 64.04 o -6 -10 1 73.26 -12.50 140.94 o -5 -10 1 82.37 104.16 51.99 o -4 -10 1 194.08 189.50 45.84 o -3 -10 1 722.19 697.76 89.06 o -2 -10 1 10.35 39.16 48.35 o -1 -10 1 560.45 521.63 66.44 o 0 -10 1 28.85 -46.65 64.46 o 1 -10 1 16.92 19.51 60.64 o 2 -10 1 382.15 315.66 84.39 o 3 -10 1 302.55 112.24 53.15 o 4 -10 1 68.54 43.54 65.31 o 5 -10 1 11.99 35.34 116.06 o -6 -9 1 238.92 189.10 50.98 o -5 -9 1 154.50 155.90 48.09 o -4 -9 1 975.28 951.81 93.66 o -3 -9 1 603.16 636.13 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