#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202140.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_2202140_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Fun, Hoong-Kun' 'Karmakar, Tapan K.' 'Ghosh, Barindra K.' 'Chandra, Swapan K.' _publ_section_title ; Bis{2-[(2-aminoethylimino)(phenyl)methyl]pyridine-\k^3^N}nickel(II) diperchlorate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m387 _journal_page_last m389 _journal_volume 59 _journal_year 2003 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.991 _cell_angle_gamma 90.000 _cell_length_a 10.0632 _cell_length_b 16.5301 _cell_length_c 10.2627 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7481 _[local]_cod_data_source_file ob6246Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'ob6246 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.04 _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+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 5 -9 0 1342.86 1432.66 197.73 o 6 -9 0 103.37 137.49 22.66 o 7 -9 0 310.23 308.04 46.13 o 8 -9 0 221.56 175.84 28.65 o 9 -9 0 305.18 250.30 38.78 o 10 -9 0 106.04 90.94 18.14 o 4 -8 0 157.18 237.24 35.52 o 5 -8 0 1469.48 1588.48 219.00 o 6 -8 0 170.45 157.00 25.23 o 7 -8 0 72.81 62.12 12.88 o 8 -8 0 47.38 43.33 11.19 o 9 -8 0 47.40 36.58 11.09 o 10 -8 0 24.86 11.56 7.91 o 11 -8 0 10.04 4.66 6.75 o 12 -8 0 5.19 8.05 8.46 o 3 -7 0 3507.31 4108.58 559.97 o 4 -7 0 326.92 442.27 63.10 o 5 -7 0 576.48 561.35 79.62 o 6 -7 0 842.78 642.34 90.96 o 7 -7 0 770.52 792.13 111.67 o 8 -7 0 63.21 80.30 16.03 o 10 -7 0 128.31 115.25 21.24 o 11 -7 0 123.32 119.75 22.76 o 12 -7 0 90.61 74.94 17.28 o 3 -6 0 7046.85 8688.83 1181.32 o 4 -6 0 2333.33 2772.69 379.13 o 5 -6 0 3491.42 2215.98 304.16 o 6 -6 0 781.43 838.42 117.45 o 7 -6 0 826.88 859.63 120.88 o 8 -6 0 156.92 169.85 27.62 o 9 -6 0 28.41 25.59 9.33 o 10 -6 0 166.31 140.20 24.77 o 11 -6 0 37.88 42.32 12.92 o 12 -6 0 40.72 37.77 12.69 o 2 -5 0 1721.56 2153.55 294.57 o 3 -5 0 5647.70 7716.40 1049.48 o 4 -5 0 454.62 142.39 22.57 o 5 -5 0 981.07 1312.43 181.42 o 6 -5 0 194.10 207.36 31.99 o 7 -5 0 624.70 724.80 102.72 o 8 -5 0 72.84 57.51 12.91 o 9 -5 0 367.08 370.75 55.48 o 10 -5 0 152.89 136.06 24.26 o 11 -5 0 291.63 286.40 45.01 o 12 -5 0 123.88 100.56 20.41 o 2 -4 0 4245.31 5233.85 712.39 o 3 -4 0 6155.94 1191.93 164.57 o 4 -4 0 998.93 1195.24 165.20 o 5 -4 0 244.33 265.67 39.55 o 6 -4 0 70.95 59.85 11.94 o 7 -4 0 55.09 50.83 11.63 o 8 -4 0 480.33 479.12 69.81 o 9 -4 0 194.98 160.82 27.03 o 10 -4 0 39.28 31.15 11.01 o 11 -4 0 35.62 28.35 10.50 o 12 -4 0 18.95 14.16 11.16 o 2 -3 0 13880.76 12247.66 1664.29 o 3 -3 0 1661.23 1702.44 233.71 o 4 -3 0 171.98 119.51 19.32 o 5 -3 0 1729.96 1497.00 206.53 o 6 -3 0 449.84 530.50 75.84 o 7 -3 0 944.27 1037.28 145.00 o 8 -3 0 743.04 753.22 106.73 o 9 -3 0 809.02 818.87 116.21 o 10 -3 0 260.71 246.48 39.06 o 11 -3 0 13.03 18.33 9.75 o 12 -3 0 167.42 152.89 27.85 o 2 -2 0 16650.25 18636.95 2530.46 o 3 -2 0 68.23 78.72 13.44 o 4 -2 0 165.06 97.29 16.16 o 5 -2 0 851.86 750.98 105.43 o 6 -2 0 786.70 798.14 112.11 o 7 -2 0 399.50 445.25 64.78 o 8 -2 0 198.57 185.03 29.83 o 9 -2 0 56.39 60.57 14.53 o 10 -2 0 45.86 43.53 13.25 o 11 -2 0 207.69 203.09 34.37 o 12 -2 0 12.60 6.60 8.40 o 2 -1 0 486.66 471.38 66.28 o 3 -1 0 2801.51 2452.77 335.45 o 4 -1 0 103.80 83.57 14.36 o 5 -1 0 76.21 149.69 23.84 o 6 -1 0 558.29 649.98 92.12 o 7 -1 0 663.89 834.50 117.52 o 8 -1 0 1525.05 1821.19 251.99 o 9 -1 0 836.64 824.03 116.70 o 10 -1 0 550.17 550.40 80.61 o 11 -1 0 63.56 57.03 14.79 o 12 -1 0 79.02 67.63 16.42 o 2 0 0 10550.41 8867.95 2107.96 o 3 0 0 2407.89 2864.25 274.30 o 4 0 0 118.52 139.54 12.19 o 5 0 0 178.64 277.58 35.98 o 6 0 0 15.26 10.21 5.48 o 7 0 0 55.41 58.20 12.66 o 8 0 0 188.20 227.13 35.74 o 10 0 0 25.30 40.93 12.44 o 11 0 0 193.48 179.68 31.35 o 12 0 0 3.51 0.81 6.70 o 2 1 0 422.44 435.74 43.09 o 3 1 0 2604.65 2026.53 204.50 o 4 1 0 81.06 86.03 10.38 o 5 1 0 125.00 194.16 36.82 o 6 1 0 560.50 614.76 48.95 o 7 1 0 708.99 907.87 89.40 o 8 1 0 1618.82 1889.90 182.99 o 9 1 0 852.24 1027.35 144.99 o 10 1 0 603.04 568.51 82.70 o 11 1 0 36.28 37.04 13.37 o 12 1 0 76.32 71.57 18.28 o 0 2 0 7092.84 8773.31 1171.85 o 1 2 0 1881.52 1950.60 262.15 o 3 2 0 30.21 35.59 5.36 o 4 2 0 188.23 136.19 16.73 o 5 2 0 897.97 1073.94 104.47 o 6 2 0 835.92 830.55 65.34 o 7 2 0 411.50 448.60 45.64 o 8 2 0 210.06 216.65 24.08 o 9 2 0 59.25 61.11 10.39 o 10 2 0 48.80 38.31 11.80 o 11 2 0 225.19 212.71 35.63 o 12 2 0 17.50 13.22 10.84 o 1 3 0 5726.50 6700.94 631.78 o 2 3 0 14185.17 15991.47 2171.82 o 3 3 0 1814.34 2048.63 196.15 o 4 3 0 211.96 134.33 14.87 o 5 3 0 1605.60 1586.44 152.98 o 6 3 0 359.40 419.18 42.53 o 7 3 0 853.68 958.85 93.97 o 8 3 0 701.71 757.36 75.25 o 9 3 0 703.04 731.03 73.11 o 10 3 0 260.95 250.87 27.73 o 11 3 0 16.27 16.18 9.97 o 12 3 0 183.71 186.73 32.50 o 0 4 0 11731.17 15029.39 2005.77 o 1 4 0 14164.22 18742.20 1782.74 o 2 4 0 4268.51 4859.05 463.71 o 3 4 0 6019.53 7452.35 710.44 o 4 4 0 1002.36 993.77 158.42 o 5 4 0 177.39 171.20 18.80 o 6 4 0 94.47 97.09 11.97 o 7 4 0 76.38 83.00 11.11 o 8 4 0 501.05 493.52 50.19 o 9 4 0 190.95 169.57 19.95 o 10 4 0 40.25 29.91 7.26 o 11 4 0 36.97 35.46 13.23 o 12 4 0 24.01 14.84 10.27 o 1 5 0 2549.77 2505.69 194.76 o 2 5 0 1816.52 2164.63 169.00 o 3 5 0 5807.53 6221.71 598.84 o 4 5 0 527.63 615.47 60.80 o 5 5 0 868.17 1014.37 99.00 o 6 5 0 224.57 210.84 22.76 o 7 5 0 612.87 603.63 60.32 o 8 5 0 35.79 23.26 8.33 o 9 5 0 407.89 401.11 41.82 o 10 5 0 177.38 177.50 21.09 o 11 5 0 297.18 314.06 34.39 o 12 5 0 116.35 115.54 23.52 o 0 6 0 1611.52 1605.06 216.71 o 1 6 0 303.74 241.29 20.14 o 2 6 0 117.52 119.49 9.51 o 3 6 0 6878.64 7462.00 579.36 o 4 6 0 2301.33 1912.86 184.13 o 5 6 0 3638.97 4635.22 526.36 o 6 6 0 871.01 846.77 96.42 o 7 6 0 821.58 889.00 87.58 o 8 6 0 142.14 173.80 19.95 o 9 6 0 24.75 30.09 7.73 o 10 6 0 169.46 158.95 19.36 o 11 6 0 37.87 45.63 9.64 o 12 6 0 44.33 48.03 15.48 o 1 7 0 1748.77 1481.19 116.00 o 2 7 0 407.38 534.19 37.14 o 3 7 0 3500.48 3590.94 278.81 o 4 7 0 394.58 462.92 37.66 o 5 7 0 571.03 563.66 56.33 o 6 7 0 733.99 709.80 70.14 o 7 7 0 631.59 634.16 89.71 o 8 7 0 35.40 40.29 7.73 o 9 7 0 202.55 251.83 28.03 o 10 7 0 128.41 128.47 16.49 o 11 7 0 124.22 135.50 17.93 o 12 7 0 101.11 112.95 23.97 o 0 8 0 1892.79 1910.05 258.12 o 1 8 0 1191.54 1035.95 81.41 o 2 8 0 887.67 940.71 64.67 o 3 8 0 1390.46 1400.14 95.39 o 4 8 0 154.50 194.06 17.27 o 5 8 0 1507.61 1500.61 118.01 o 6 8 0 173.06 177.83 42.67 o 7 8 0 79.11 80.72 11.29 o 8 8 0 44.11 36.64 7.76 o 9 8 0 42.61 40.91 8.87 o 10 8 0 24.41 12.07 6.16 o 11 8 0 8.53 5.45 6.54 o 12 8 0 3.12 2.00 11.31 o 1 9 0 654.58 658.69 52.45 o 2 9 0 1083.40 1114.66 76.15 o 3 9 0 705.70 751.48 51.92 o 4 9 0 2451.01 2549.50 172.42 o 5 9 0 1331.12 1301.53 103.05 o 6 9 0 83.46 102.55 10.90 o 7 9 0 381.62 403.39 41.90 o 8 9 0 261.00 244.55 27.26 o 9 9 0 338.09 358.63 59.75 o 10 9 0 94.74 93.07 13.95 o 11 9 0 63.40 61.42 11.29 o 0 10 0 764.39 893.89 122.71 o 1 10 0 719.56 932.15 107.67 o 2 10 0 122.35 135.80 15.68 o 3 10 0 668.01 670.85 65.99 o 4 10 0 1477.85 1500.21 118.12 o 5 10 0 998.06 952.27 76.08 o 6 10 0 676.52 862.73 69.55 o 7 10 0 111.28 111.77 12.22 o 8 10 0 20.46 20.24 5.53 o 9 10 0 40.89 45.32 9.30 o 10 10 0 14.43 11.04 6.54 o 11 10 0 17.57 17.85 8.07 o 1 11 0 14.81 22.28 5.55 o 2 11 0 136.58 156.54 17.74 o 3 11 0 65.72 73.24 10.34 o 4 11 0 193.32 212.51 30.06 o 5 11 0 315.96 348.17 36.41 o 6 11 0 177.33 168.91 19.85 o 7 11 0 187.51 226.18 26.56 o 8 11 0 131.85 155.36 22.33 o 9 11 0 73.11 64.23 14.70 o 10 11 0 126.25 115.64 22.00 o 11 11 0 20.41 21.66 10.88 o 0 12 0 2683.69 2719.70 366.71 o 1 12 0 623.29 816.50 80.02 o 2 12 0 1161.58 1238.42 119.79 o 3 12 0 440.41 537.18 53.93 o 4 12 0 709.61 880.73 86.26 o 5 12 0 127.17 140.93 19.44 o 6 12 0 148.20 142.23 17.53 o 7 12 0 3.15 0.92 5.39 o 8 12 0 51.20 79.90 19.20 o 9 12 0 38.20 28.01 11.50 o 10 12 0 17.63 18.90 10.23 o 11 12 0 6.97 6.66 10.51 o 1 13 0 196.25 237.92 25.91 o 2 13 0 972.48 1156.55 112.37 o 3 13 0 348.11 351.58 36.68 o 4 13 0 109.89 110.15 20.86 o 5 13 0 75.59 83.20 12.65 o 6 13 0 540.21 547.70 55.81 o 7 13 0 320.33 343.23 36.95 o 8 13 0 179.96 219.86 36.79 o 9 13 0 76.34 66.62 15.89 o 10 13 0 89.74 76.27 17.54 o 0 14 0 677.29 700.66 98.19 o 1 14 0 2.54 5.22 5.09 o 2 14 0 767.71 839.24 82.66 o 3 14 0 473.54 538.58 54.53 o 4 14 0 328.37 351.05 37.07 o 5 14 0 94.63 101.70 14.61 o 6 14 0 54.22 92.31 21.65 o 7 14 0 98.39 110.37 15.57 o 8 14 0 49.13 50.92 10.94 o 9 14 0 12.02 15.78 10.33 o 10 14 0 16.96 18.23 10.95 o 1 15 0 179.43 174.79 20.55 o 2 15 0 106.35 138.63 26.42 o 3 15 0 85.23 93.95 20.78 o 4 15 0 152.51 140.90 17.54 o 5 15 0 220.99 239.92 27.24 o 6 15 0 110.89 123.12 25.70 o 7 15 0 60.77 70.60 14.35 o 8 15 0 166.36 181.82 33.05 o 9 15 0 115.18 113.43 22.75 o 0 16 0 372.33 383.44 57.06 o 1 16 0 238.48 274.43 30.05 o 2 16 0 435.07 489.58 50.31 o 3 16 0 77.93 107.68 21.45 o 4 16 0 57.86 67.24 11.22 o 5 16 0 11.74 6.69 6.17 o 6 16 0 12.72 15.37 7.85 o 7 16 0 0.10 -0.65 7.45 o 8 16 0 13.00 13.27 12.27 o 9 16 0 27.63 30.82 12.67 o 1 17 0 36.37 26.52 11.48 o 2 17 0 3.00 2.25 5.78 o 3 17 0 87.44 94.52 20.28 o 4 17 0 48.55 54.83 14.84 o 5 17 0 79.36 96.13 14.73 o 6 17 0 19.01 24.30 13.50 o 7 17 0 63.67 76.18 13.68 o 8 17 0 41.66 47.31 17.29 o 0 18 0 240.00 265.85 42.69 o 1 18 0 279.59 306.36 33.68 o 2 18 0 5.89 5.74 7.12 o 3 18 0 97.15 107.69 15.36 o 4 18 0 66.11 85.12 14.77 o 5 18 0 67.98 74.91 13.09 o 6 18 0 30.33 33.60 10.03 o 7 18 0 50.47 59.41 17.22 o 1 19 0 100.08 102.37 15.28 o 2 19 0 58.54 59.59 11.69 o 3 19 0 25.87 19.47 10.48 o 4 19 0 18.59 23.68 9.03 o 5 19 0 45.34 40.33 10.98 o 6 19 0 40.39 42.95 11.17 o 0 20 0 101.31 113.36 23.68 o 1 20 0 61.45 63.94 12.16 o 2 20 0 78.15 83.52 14.52 o 3 20 0 36.05 31.56 11.41 o 4 20 0 2.13 -3.23 5.70 o 5 20 0 45.37 53.00 12.84 o 1 21 0 37.41 30.87 10.02 o 2 21 0 11.99 15.15 8.84 o 3 21 0 10.18 5.32 6.77 o -9 -9 1 214.04 221.21 35.10 o -8 -9 1 33.33 12.21 6.39 o -7 -9 1 63.30 69.56 14.00 o -6 -9 1 503.68 504.38 72.06 o -5 -9 1 2470.24 2459.01 336.85 o -4 -9 1 2045.88 2468.36 337.82 o -3 -9 1 936.74 943.94 130.70 o -12 -8 1 56.87 43.75 12.80 o -11 -8 1 191.92 164.72 28.64 o -10 -8 1 86.18 67.35 14.85 o -9 -8 1 103.40 103.84 19.59 o -8 -8 1 226.68 181.66 29.06 o -7 -8 1 81.61 26.68 8.33 o -6 -8 1 487.69 545.70 77.81 o -5 -8 1 179.61 169.15 26.53 o -4 -8 1 123.39 152.56 23.86 o -3 -8 1 109.33 169.80 25.74 o 7 -8 1 1026.99 1096.71 153.15 o 8 -8 1 255.61 244.69 38.14 o 9 -8 1 217.24 197.73 32.16 o 10 -8 1 13.36 18.58 9.32 o -12 -7 1 14.33 12.97 9.12 o -11 -7 1 115.43 92.82 18.83 o -10 -7 1 92.14 75.65 16.28 o -9 -7 1 528.22 474.43 69.60 o -8 -7 1 40.68 44.95 11.31 o -7 -7 1 1408.96 1289.70 178.85 o -6 -7 1 165.90 66.18 12.84 o -5 -7 1 2490.17 2859.79 391.38 o -4 -7 1 1260.42 1707.82 234.71 o -3 -7 1 3997.64 4183.20 569.94 o -2 -7 1 2126.76 1996.89 273.06 o 5 -7 1 82.70 42.86 9.75 o 6 -7 1 326.41 382.91 55.99 o 7 -7 1 61.33 67.69 14.31 o 8 -7 1 370.98 365.02 54.23 o 9 -7 1 255.30 236.15 37.27 o 10 -7 1 77.76 70.76 15.30 o 11 -7 1 108.43 82.07 17.95 o -12 -6 1 43.34 33.02 11.66 o -11 -6 1 181.43 167.61 29.46 o -10 -6 1 147.01 128.43 23.59 o -9 -6 1 43.91 45.88 11.71 o -8 -6 1 15.76 14.11 7.46 o -7 -6 1 128.50 129.63 22.01 o -6 -6 1 693.02 800.79 112.33 o -5 -6 1 135.69 103.02 17.44 o -4 -6 1 1020.82 1146.76 158.48 o -3 -6 1 1163.83 1216.64 167.55 o -2 -6 1 2298.89 2415.22 329.82 o 4 -6 1 317.48 47.67 9.91 o 5 -6 1 1412.44 1576.26 217.30 o 6 -6 1 18.93 18.93 7.25 o 7 -6 1 481.10 565.73 81.17 o 8 -6 1 41.77 36.86 10.45 o 9 -6 1 260.67 240.13 37.81 o 10 -6 1 23.48 26.21 9.75 o 11 -6 1 207.22 168.48 28.79 o 12 -6 1 18.65 12.37 9.14 o -12 -5 1 1.27 1.37 7.02 o -11 -5 1 128.19 108.52 20.98 o -10 -5 1 12.00 13.05 8.22 o -9 -5 1 429.08 409.18 60.46 o -8 -5 1 109.69 110.39 19.78 o -7 -5 1 1097.58 1057.07 147.35 o -6 -5 1 938.30 870.65 121.62 o -5 -5 1 1747.55 1624.69 223.57 o -4 -5 1 2135.65 1988.64 272.65 o -3 -5 1 2872.25 2562.72 350.25 o -2 -5 1 2794.13 3107.16 423.74 o 4 -5 1 282.82 274.38 40.48 o 5 -5 1 56.08 71.10 13.84 o 6 -5 1 322.45 329.17 48.57 o 8 -5 1 103.09 109.79 19.86 o 9 -5 1 296.07 277.87 43.12 o 10 -5 1 120.39 118.77 22.04 o 11 -5 1 220.09 188.51 31.53 o 12 -5 1 127.88 126.11 23.89 o -13 -4 1 13.19 9.79 9.85 o -12 -4 1 198.59 193.29 33.33 o -11 -4 1 440.00 394.02 59.60 o -10 -4 1 337.20 310.98 47.33 o -9 -4 1 100.82 107.91 20.45 o -8 -4 1 257.02 232.54 36.20 o -7 -4 1 1.95 1.00 5.26 o -6 -4 1 334.02 326.12 47.87 o -5 -4 1 191.87 233.60 34.94 o -4 -4 1 874.18 725.68 101.41 o -3 -4 1 195.17 233.07 34.19 o -2 -4 1 2930.63 2995.21 408.61 o 3 -4 1 5664.41 6674.01 908.35 o 4 -4 1 2092.56 2663.59 364.56 o 5 -4 1 2682.08 3137.99 429.28 o 6 -4 1 658.41 716.40 101.10 o 7 -4 1 1687.31 1775.60 245.13 o 8 -4 1 550.34 550.63 79.42 o 9 -4 1 252.48 206.78 33.15 o 10 -4 1 51.35 54.21 13.99 o 11 -4 1 50.76 44.75 13.15 o 12 -4 1 2.55 0.65 6.96 o -13 -3 1 68.00 55.29 15.55 o -12 -3 1 14.37 16.98 10.58 o -11 -3 1 197.58 165.87 29.05 o -10 -3 1 89.74 90.44 18.77 o -9 -3 1 753.31 721.58 102.80 o -8 -3 1 1758.53 1699.40 234.88 o -7 -3 1 1101.09 988.49 138.02 o -6 -3 1 404.89 344.10 50.31 o -5 -3 1 2011.56 1800.60 247.61 o -4 -3 1 1456.85 1407.81 193.87 o -3 -3 1 947.90 406.30 57.89 o -2 -3 1 9300.87 11932.37 1620.85 o 3 -3 1 213.40 319.30 46.29 o 4 -3 1 638.82 716.99 100.50 o 5 -3 1 1137.33 897.20 125.23 o 6 -3 1 95.15 81.52 15.10 o 7 -3 1 230.00 222.84 34.61 o 8 -3 1 9.62 9.33 6.98 o 9 -3 1 203.96 195.51 32.01 o 10 -3 1 144.82 124.78 22.72 o 11 -3 1 119.86 105.49 21.11 o 12 -3 1 107.44 115.52 22.98 o -13 -2 1 60.36 50.39 15.34 o -12 -2 1 55.01 49.09 14.91 o -11 -2 1 62.19 45.77 12.61 o -10 -2 1 159.25 158.85 27.87 o -9 -2 1 179.28 154.37 26.31 o -8 -2 1 118.43 127.16 22.33 o -7 -2 1 548.14 514.06 73.82 o -5 -2 1 1013.73 1018.72 187.07 o -4 -2 1 678.27 569.25 80.24 o -3 -2 1 1895.17 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