#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012557.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_2012557_Fobs loop_ _publ_author_name 'Norman, Nicholas C.' 'Orpen, A. Guy' 'Quayle, Michael J.' 'Whittell, George R.' _publ_section_title ; Chlorobis(triphenylphosphine)nickel(I) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m160 _journal_page_last m161 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_data_source_file bm1484Isup2.hkl _[local]_cod_data_source_block I 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 5022.48 4965.14 58.90 o 2 0 0 319.08 275.39 15.41 o 3 0 0 14446.66 13844.74 529.41 o 4 0 0 10.58 22.27 13.79 o 5 0 0 18568.95 17632.28 145.82 o 6 0 0 51870.20 49213.47 220.58 o 7 0 0 165.67 181.23 24.42 o 8 0 0 1944.96 1922.27 107.75 o 9 0 0 151.92 134.33 51.72 o 10 0 0 2973.13 3138.41 152.29 o 11 0 0 583.42 713.31 87.64 o 12 0 0 1249.18 1382.80 123.55 o 13 0 0 487.95 542.34 96.26 o 14 0 0 416.12 380.72 87.64 o 1 1 0 14185.04 13591.21 53.41 o 2 1 0 1938.16 1828.68 27.99 o 3 1 0 5209.34 4859.71 131.35 o 4 1 0 17.64 25.33 9.55 o 5 1 0 3952.89 3828.86 41.79 o 6 1 0 9184.04 8938.24 67.04 o 7 1 0 15980.48 15188.17 190.15 o 8 1 0 29.08 27.71 26.66 o 9 1 0 495.76 554.41 52.31 o 10 1 0 2794.14 2849.40 136.48 o 11 1 0 241.97 255.14 43.67 o 12 1 0 3205.73 3322.67 121.83 o 13 1 0 2414.77 2516.55 146.18 o 14 1 0 38.17 -10.07 43.82 o 0 2 0 64200.85 58233.52 586.52 o 1 2 0 378.49 399.68 19.47 o 2 2 0 517.69 558.36 19.20 o 3 2 0 157.20 149.29 15.52 o 4 2 0 236.43 240.07 18.88 o 5 2 0 65.79 50.39 10.46 o 6 2 0 8554.05 8206.33 83.14 o 7 2 0 989.65 1032.32 40.11 o 8 2 0 73.88 72.17 20.69 o 9 2 0 29.68 35.00 31.30 o 10 2 0 163.84 133.25 38.60 o 11 2 0 692.92 686.84 59.60 o 12 2 0 232.59 236.24 52.82 o 13 2 0 264.32 286.07 55.19 o 14 2 0 5.39 -20.05 37.78 o 1 3 0 597.21 560.34 11.92 o 2 3 0 4340.75 4329.10 44.58 o 3 3 0 146.58 159.39 16.10 o 4 3 0 571.67 523.09 24.63 o 5 3 0 84.93 67.66 15.55 o 6 3 0 392.86 333.35 26.06 o 7 3 0 1149.37 1141.64 42.44 o 8 3 0 247.16 233.01 27.26 o 9 3 0 1193.60 1251.06 70.75 o 10 3 0 295.77 262.87 42.86 o 11 3 0 15.65 -3.59 43.10 o 12 3 0 716.95 777.80 71.33 o 13 3 0 131.22 119.44 43.36 o 14 3 0 6.64 35.88 67.52 o 0 4 0 15443.00 15479.48 524.74 o 1 4 0 5.53 7.65 7.32 o 2 4 0 121.27 111.75 10.45 o 3 4 0 36.84 23.19 9.28 o 4 4 0 242.60 259.67 19.73 o 5 4 0 2310.44 2294.61 49.97 o 6 4 0 46.71 24.35 15.64 o 7 4 0 334.27 330.55 28.61 o 8 4 0 1021.57 1075.89 45.35 o 9 4 0 331.80 336.93 45.44 o 10 4 0 67.43 85.89 35.79 o 11 4 0 1790.01 1724.14 101.64 o 12 4 0 184.68 143.96 47.25 o 13 4 0 112.71 67.88 40.36 o 14 4 0 277.51 288.00 57.47 o 1 5 0 2732.91 2725.32 30.46 o 2 5 0 45.42 36.01 8.32 o 3 5 0 0.51 6.93 11.57 o 4 5 0 682.98 742.57 20.60 o 5 5 0 3176.57 3166.80 59.20 o 6 5 0 272.68 225.41 24.76 o 7 5 0 1764.48 1832.37 54.01 o 8 5 0 1.12 -3.03 17.52 o 9 5 0 259.79 268.68 36.41 o 10 5 0 7.08 35.57 29.56 o 11 5 0 287.34 248.59 47.41 o 12 5 0 784.91 883.57 73.32 o 13 5 0 22.95 28.25 36.40 o 0 6 0 15331.41 15571.09 308.53 o 1 6 0 78.29 74.34 10.33 o 2 6 0 7.18 18.37 8.22 o 3 6 0 5134.56 4711.85 82.29 o 4 6 0 16.59 22.25 10.09 o 5 6 0 7668.47 7635.29 145.23 o 6 6 0 270.92 188.44 27.68 o 7 6 0 331.52 322.02 31.44 o 8 6 0 664.44 667.65 40.69 o 9 6 0 2980.42 2899.70 74.51 o 10 6 0 94.48 63.14 32.41 o 11 6 0 115.74 88.64 40.04 o 12 6 0 318.55 286.24 49.54 o 13 6 0 2.55 -11.61 33.64 o 1 7 0 4993.02 5009.92 69.77 o 2 7 0 2037.85 1876.36 29.38 o 3 7 0 260.85 217.01 14.57 o 4 7 0 6001.39 5833.58 73.13 o 5 7 0 356.50 371.70 30.85 o 6 7 0 1018.51 1089.38 41.80 o 7 7 0 258.83 318.26 31.15 o 8 7 0 72.23 58.37 22.39 o 9 7 0 1237.23 1253.10 53.04 o 10 7 0 1035.49 1069.26 69.33 o 11 7 0 46.00 -6.20 31.75 o 12 7 0 23.39 80.38 39.61 o 13 7 0 297.45 296.26 52.77 o 0 8 0 16649.37 16908.63 266.14 o 1 8 0 1963.35 1997.47 51.41 o 2 8 0 3011.99 2836.79 51.14 o 3 8 0 10616.17 9229.77 61.37 o 4 8 0 887.59 909.89 25.73 o 5 8 0 2882.03 2963.86 55.35 o 6 8 0 1657.54 1725.34 51.73 o 7 8 0 260.28 280.30 29.59 o 8 8 0 3418.47 3438.56 265.01 o 9 8 0 2907.27 3047.00 157.86 o 10 8 0 182.46 189.43 30.91 o 11 8 0 856.36 800.83 99.87 o 12 8 0 77.08 62.60 35.27 o 13 8 0 242.32 289.03 56.04 o 1 9 0 5798.17 5568.41 73.90 o 2 9 0 5335.50 4680.25 79.67 o 3 9 0 9.38 -1.23 8.92 o 4 9 0 12433.12 11847.54 202.50 o 5 9 0 2507.86 2555.66 52.65 o 6 9 0 775.28 823.65 35.98 o 7 9 0 3880.26 4026.78 74.58 o 8 9 0 1166.02 1143.48 46.51 o 9 9 0 2625.37 2663.78 86.21 o 10 9 0 4314.92 4569.36 125.05 o 11 9 0 151.23 126.61 35.87 o 12 9 0 109.62 123.00 49.83 o 13 9 0 992.64 893.61 113.50 o 0 10 0 4976.98 5575.44 215.50 o 1 10 0 125.21 115.07 12.31 o 2 10 0 2922.10 2856.03 42.46 o 3 10 0 6078.01 5732.26 97.26 o 4 10 0 57.16 72.61 13.87 o 5 10 0 635.09 676.35 30.99 o 6 10 0 125.30 130.09 20.40 o 7 10 0 2.80 2.64 19.84 o 8 10 0 3306.62 3261.92 86.90 o 9 10 0 600.20 604.16 48.92 o 10 10 0 780.74 709.09 51.33 o 11 10 0 6.12 -12.63 32.29 o 12 10 0 1.61 14.37 54.59 o 1 11 0 51.94 71.46 17.44 o 2 11 0 1262.03 1332.30 41.76 o 3 11 0 6.51 18.47 12.70 o 4 11 0 3688.63 3636.49 59.48 o 5 11 0 310.92 337.04 32.93 o 6 11 0 67.06 58.54 24.45 o 7 11 0 43.28 26.79 25.01 o 8 11 0 246.62 245.65 34.40 o 9 11 0 523.13 560.94 47.14 o 10 11 0 872.18 932.80 57.63 o 11 11 0 3.28 13.30 38.79 o 12 11 0 288.63 254.57 61.26 o 0 12 0 1549.17 1494.46 65.05 o 1 12 0 34.88 11.06 14.80 o 2 12 0 852.12 922.70 38.24 o 3 12 0 4871.21 4852.12 78.21 o 4 12 0 46.07 52.14 21.30 o 5 12 0 2089.36 2166.33 87.96 o 6 12 0 24.57 9.75 26.75 o 7 12 0 1.30 -10.62 20.78 o 8 12 0 314.19 289.50 36.44 o 9 12 0 356.92 377.65 42.08 o 10 12 0 166.80 131.11 33.02 o 11 12 0 1.56 25.63 41.57 o 12 12 0 121.90 173.56 51.33 o 1 13 0 161.65 166.42 24.25 o 2 13 0 221.67 236.52 26.83 o 3 13 0 384.97 400.35 30.78 o 4 13 0 616.73 558.54 52.80 o 5 13 0 218.56 176.39 42.41 o 6 13 0 96.75 109.30 35.17 o 7 13 0 1168.15 1310.19 81.30 o 8 13 0 0.25 3.52 30.87 o 9 13 0 468.62 421.65 58.90 o 10 13 0 194.46 184.02 49.19 o 11 13 0 1.79 -4.23 39.72 o 0 14 0 111.64 104.71 33.24 o 1 14 0 290.55 291.68 29.79 o 2 14 0 507.64 505.04 34.01 o 3 14 0 4957.60 4904.32 86.10 o 4 14 0 0.82 -17.65 26.58 o 5 14 0 154.51 135.43 37.84 o 6 14 0 302.89 319.93 50.22 o 7 14 0 46.78 14.65 37.35 o 8 14 0 236.82 214.10 45.80 o 9 14 0 178.84 174.53 68.60 o 10 14 0 6.19 -10.75 35.04 o 11 14 0 8.57 -4.28 42.44 o 1 15 0 230.92 235.46 28.66 o 2 15 0 84.87 93.15 22.98 o 3 15 0 81.97 61.67 22.81 o 4 15 0 807.35 789.21 53.80 o 5 15 0 46.82 38.50 33.22 o 6 15 0 17.48 -12.02 26.83 o 7 15 0 87.52 103.99 45.69 o 8 15 0 18.69 1.94 32.96 o 9 15 0 1.21 0.37 39.87 o 10 15 0 33.99 -36.96 36.93 o 0 16 0 575.01 600.92 56.27 o 1 16 0 101.36 139.71 25.44 o 2 16 0 695.08 700.85 42.68 o 3 16 0 942.21 985.15 49.03 o 4 16 0 354.31 394.48 43.26 o 5 16 0 8.02 5.10 32.52 o 6 16 0 1311.65 1215.78 83.61 o 7 16 0 143.48 104.88 46.22 o 8 16 0 344.16 333.46 56.35 o 9 16 0 241.05 228.78 59.37 o 10 16 0 71.62 84.60 47.57 o 1 17 0 2551.02 2680.31 94.14 o 2 17 0 1371.51 1323.84 57.17 o 3 17 0 1051.25 1001.32 61.49 o 4 17 0 1824.44 1921.73 81.11 o 5 17 0 459.25 435.64 56.73 o 6 17 0 636.73 634.64 70.06 o 7 17 0 4181.26 4403.67 152.22 o 8 17 0 0.93 -15.73 36.10 o 9 17 0 630.85 563.33 73.95 o 0 18 0 2360.20 2516.02 108.38 o 1 18 0 19.99 63.26 27.35 o 2 18 0 866.19 856.00 49.14 o 3 18 0 3616.39 3837.79 112.12 o 4 18 0 271.37 242.66 48.97 o 5 18 0 515.70 605.06 68.60 o 6 18 0 583.41 537.92 67.86 o 7 18 0 19.67 68.70 46.42 o 8 18 0 483.03 404.65 66.27 o 1 19 0 134.60 138.45 29.77 o 2 19 0 196.24 195.63 32.74 o 3 19 0 23.67 69.93 43.12 o 4 19 0 180.84 190.95 50.52 o 5 19 0 3.74 -31.33 34.97 o 6 19 0 37.08 50.21 43.57 o 7 19 0 590.60 597.81 72.63 o 0 20 0 80.66 39.01 37.74 o 1 20 0 1.96 20.91 27.06 o 2 20 0 5.42 32.39 33.15 o 3 20 0 565.21 536.94 53.39 o 4 20 0 13.43 6.47 38.90 o 5 20 0 100.55 97.44 46.03 o 6 20 0 13.89 5.50 38.80 o 1 21 0 60.54 35.14 28.66 o 2 21 0 564.00 575.58 59.61 o 3 21 0 199.00 204.98 45.40 o 4 21 0 568.08 576.45 73.53 o 5 21 0 10.56 14.35 42.88 o 0 22 0 9.68 58.05 46.88 o 1 22 0 8.97 29.01 63.21 o 2 22 0 376.72 490.55 60.15 o 3 22 0 1082.97 1216.91 79.93 o -14 1 1 235.41 204.03 61.64 o -13 1 1 215.51 215.74 47.75 o -12 1 1 17.03 -18.68 45.26 o -11 1 1 333.09 372.68 55.11 o -10 1 1 1428.80 1470.54 77.69 o -9 1 1 416.84 411.33 48.22 o -8 1 1 2567.96 2557.64 82.79 o -7 1 1 66.33 76.22 20.05 o -6 1 1 209.05 281.10 16.89 o -5 1 1 2026.24 1957.74 29.92 o -4 1 1 2087.60 2076.40 27.73 o -3 1 1 11554.37 11012.68 331.87 o -2 1 1 864.86 949.67 27.93 o -1 1 1 224.52 239.88 11.05 o 0 1 1 710.62 637.67 22.23 o 1 1 1 2.29 8.21 5.00 o 2 1 1 4233.22 4163.74 107.10 o 3 1 1 13793.66 13872.43 91.14 o 4 1 1 188.42 153.85 13.26 o 5 1 1 728.71 766.65 23.95 o 6 1 1 2006.02 1840.95 35.17 o 7 1 1 330.96 292.05 19.61 o 8 1 1 1465.41 1497.83 68.52 o 9 1 1 689.41 718.28 55.60 o 10 1 1 170.10 194.72 43.37 o 11 1 1 23.90 54.94 34.97 o 12 1 1 1043.43 1028.21 74.15 o 13 1 1 10.25 -31.18 28.43 o 14 1 1 166.24 191.97 51.46 o -14 2 1 730.03 738.49 83.42 o -13 2 1 203.25 188.16 47.47 o -12 2 1 428.16 472.13 59.83 o -11 2 1 3.92 -24.19 27.65 o -10 2 1 4421.79 4700.07 126.73 o -9 2 1 218.41 269.27 41.38 o -8 2 1 1.69 9.93 14.78 o -7 2 1 3309.65 3353.27 63.75 o -6 2 1 4134.52 3888.58 123.73 o -5 2 1 10.45 6.17 13.09 o -4 2 1 49299.51 46607.08 533.34 o -3 2 1 4597.06 4619.41 50.36 o -2 2 1 1616.13 1653.93 28.01 o -1 2 1 88.51 83.74 7.86 o 0 2 1 45.66 38.48 6.41 o 1 2 1 54.44 71.25 6.92 o 2 2 1 136252.64 126668.07 555.45 o 3 2 1 69.71 84.13 9.13 o 4 2 1 1342.82 1281.37 20.92 o 5 2 1 25.07 22.49 10.63 o 6 2 1 153.52 189.56 16.51 o 7 2 1 8664.55 8590.55 100.95 o 8 2 1 1261.63 1381.21 47.83 o 9 2 1 1438.95 1448.16 71.09 o 10 2 1 2177.87 2273.59 95.75 o 11 2 1 417.96 385.61 53.26 o 12 2 1 636.75 642.13 61.81 o 13 2 1 812.85 766.18 70.58 o 14 2 1 2.13 50.22 42.52 o -14 3 1 156.41 238.08 59.01 o -13 3 1 151.37 160.98 47.21 o -12 3 1 77.73 56.60 34.26 o -11 3 1 975.02 919.55 71.99 o -10 3 1 1504.16 1612.95 79.74 o -9 3 1 120.89 133.67 36.82 o -8 3 1 1624.03 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1261.94 21.88 o -1 4 1 149.99 170.98 9.52 o 0 4 1 282.63 284.47 11.72 o 1 4 1 80.46 90.46 8.42 o 2 4 1 7550.26 8019.46 270.37 o 3 4 1 589.64 627.89 31.70 o 4 4 1 2940.15 2851.99 35.85 o 5 4 1 178.39 274.13 15.73 o 6 4 1 111.22 110.61 13.26 o 7 4 1 54.94 68.97 24.21 o 8 4 1 2012.57 2053.95 58.75 o 9 4 1 3200.00 3295.32 103.87 o 10 4 1 1648.39 1671.92 109.91 o 11 4 1 226.05 232.99 43.76 o 12 4 1 100.35 106.10 40.12 o 13 4 1 416.28 466.56 62.18 o -13 5 1 89.67 58.54 44.70 o -12 5 1 2.58 -1.31 49.92 o -11 5 1 1373.89 1354.25 80.97 o -10 5 1 584.86 605.31 58.65 o -9 5 1 28.12 17.52 25.18 o -8 5 1 1685.11 1694.87 55.62 o -7 5 1 138.95 145.06 22.21 o -6 5 1 1692.20 1778.64 59.76 o -5 5 1 2051.56 1930.19 60.11 o -4 5 1 240.98 241.30 13.34 o -3 5 1 3561.98 3510.91 61.79 o -2 5 1 1212.57 1146.49 26.56 o -1 5 1 450.67 464.77 12.81 o 0 5 1 582.63 555.54 15.00 o 1 5 1 9389.62 8985.36 129.07 o 2 5 1 7394.28 7546.69 55.42 o 3 5 1 16389.89 16925.71 401.02 o 4 5 1 127.87 99.55 12.40 o 5 5 1 20.98 38.98 11.77 o 6 5 1 36.81 36.79 17.36 o 7 5 1 522.96 567.34 34.16 o 8 5 1 1496.78 1628.97 55.09 o 9 5 1 2933.83 3036.74 90.67 o 10 5 1 814.79 753.67 59.22 o 11 5 1 33.48 53.71 31.48 o 12 5 1 24.21 30.89 48.13 o 13 5 1 8.09 22.48 38.79 o -13 6 1 15.46 2.38 37.18 o -12 6 1 50.11 37.89 38.07 o -11 6 1 7.15 36.20 36.64 o -10 6 1 719.63 688.24 59.55 o -9 6 1 3443.01 3721.87 86.56 o -8 6 1 19.72 9.34 19.17 o -7 6 1 1361.67 1374.64 69.31 o -6 6 1 234.49 169.12 22.00 o -5 6 1 160.36 157.38 23.72 o -4 6 1 10459.48 10084.52 156.66 o -3 6 1 7199.17 6928.55 93.00 o -2 6 1 576.22 566.18 16.80 o -1 6 1 677.71 619.95 14.28 o 0 6 1 894.67 908.07 18.15 o 1 6 1 6285.92 5847.34 65.02 o 2 6 1 29051.93 29078.84 300.89 o 3 6 1 1022.11 1059.80 24.33 o 4 6 1 510.16 353.59 17.22 o 5 6 1 1416.52 1254.90 55.44 o 6 6 1 1.67 -10.23 13.64 o 7 6 1 3299.34 3251.84 70.68 o 8 6 1 3162.38 3322.18 76.30 o 9 6 1 1084.10 1036.43 49.38 o 10 6 1 1508.74 1471.90 76.62 o 11 6 1 127.59 109.55 36.06 o 12 6 1 101.63 133.22 42.90 o 13 6 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