#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011308.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_2011308_Fobs loop_ _publ_author_name 'Ellis, Dianne D.' 'Spek, Anthony L.' _publ_section_title ; Chlorobis(triphenylphosphine)nickel(I) tetrahydrofuran solvate and an unsolvated trigonal phase of chlorotris(triphenylphosphine)nickel(I) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1067 _journal_page_last 1070 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.140 _cell_angle_gamma 90.000 _cell_length_a 16.4393 _cell_length_b 11.2773 _cell_length_c 18.4630 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file fg1605Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S695A in P2(1)/c [NiCl(PPh3)2].thf' _shelx_refln_list_code 4 _shelx_f_calc_maximum 434.78 _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+1/2' '-x, -y, -z' 'x, -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 18413.23 16032.05 804.62 o 3 0 0 6589.64 5804.56 114.19 o 4 0 0 189037.09 133376.36 8952.30 o 5 0 0 6304.91 5809.91 173.15 o 6 0 0 24503.63 23071.89 1202.85 o 7 0 0 4919.97 5003.66 191.00 o 8 0 0 4331.42 3597.00 139.27 o 9 0 0 8885.61 9341.42 178.12 o 10 0 0 4684.05 4907.41 80.40 o 11 0 0 13.11 47.01 9.10 o 12 0 0 282.04 327.70 12.03 o 13 0 0 160.83 190.87 12.27 o 14 0 0 2912.15 2948.45 66.70 o 15 0 0 710.98 729.20 16.38 o 16 0 0 262.84 339.77 18.08 o 17 0 0 627.40 575.33 29.23 o 18 0 0 548.13 612.40 18.18 o 19 0 0 13.61 -17.27 20.53 o 20 0 0 656.30 786.97 20.99 o 21 0 0 0.38 8.48 25.33 o 1 1 0 3799.15 3897.21 48.34 o 2 1 0 1301.86 1407.06 33.28 o 3 1 0 403.95 474.09 7.65 o 4 1 0 7411.48 6691.97 31.41 o 5 1 0 8765.74 7842.10 122.61 o 6 1 0 2028.21 1977.06 65.92 o 7 1 0 7240.81 6539.16 282.32 o 8 1 0 4718.47 4723.34 201.96 o 9 1 0 2931.32 2690.70 129.50 o 10 1 0 3781.20 3594.10 103.46 o 11 1 0 698.88 637.35 13.02 o 12 1 0 1264.83 1253.93 31.05 o 13 1 0 66.42 49.24 11.29 o 14 1 0 34.30 36.32 20.36 o 15 1 0 3.48 5.93 15.13 o 16 1 0 112.42 87.45 13.17 o 17 1 0 742.19 770.53 18.99 o 18 1 0 334.35 354.42 16.95 o 19 1 0 3.49 14.40 20.94 o 20 1 0 28.84 5.81 19.35 o 21 1 0 794.13 889.96 38.97 o 0 2 0 4771.27 4320.93 25.77 o 1 2 0 3135.00 3001.28 17.30 o 2 2 0 22146.48 22673.14 289.62 o 3 2 0 48.94 60.66 4.93 o 4 2 0 160.18 144.38 6.85 o 5 2 0 290.36 311.83 12.16 o 6 2 0 1103.87 1095.85 10.44 o 7 2 0 8761.63 8313.16 124.37 o 8 2 0 103.29 49.27 7.58 o 9 2 0 1211.04 1262.00 21.90 o 10 2 0 23.26 22.13 9.36 o 11 2 0 446.56 450.38 12.37 o 12 2 0 1911.26 1660.26 70.57 o 13 2 0 803.96 933.57 29.04 o 14 2 0 1072.19 1049.84 26.00 o 15 2 0 307.90 335.85 16.55 o 16 2 0 291.89 258.72 18.97 o 17 2 0 334.60 346.11 16.23 o 18 2 0 4.47 9.17 19.70 o 19 2 0 799.73 810.12 24.60 o 20 2 0 126.61 98.47 18.63 o 21 2 0 385.39 473.08 21.22 o 1 3 0 1739.57 1879.30 17.17 o 2 3 0 8165.84 8500.07 97.31 o 3 3 0 253.63 185.49 8.18 o 4 3 0 17352.51 17662.99 418.94 o 5 3 0 5089.55 5531.77 80.89 o 6 3 0 1009.07 1137.87 15.89 o 7 3 0 141.45 162.94 7.97 o 8 3 0 2468.38 2227.30 18.31 o 9 3 0 1046.89 968.91 16.10 o 10 3 0 5491.60 5314.24 75.89 o 11 3 0 115.37 127.25 10.97 o 12 3 0 6391.96 6333.07 111.15 o 13 3 0 247.50 236.70 12.81 o 14 3 0 698.96 686.35 32.01 o 15 3 0 190.70 188.16 13.83 o 16 3 0 324.63 353.99 24.69 o 17 3 0 145.80 161.23 30.01 o 18 3 0 158.08 183.10 16.15 o 19 3 0 3.66 16.63 16.53 o 20 3 0 84.14 113.17 17.14 o 0 4 0 6046.45 5810.59 38.14 o 1 4 0 622.06 758.77 8.29 o 2 4 0 2103.74 2136.14 18.21 o 3 4 0 3455.68 3610.18 70.61 o 4 4 0 6827.42 7429.82 141.48 o 5 4 0 2872.86 2737.20 43.41 o 6 4 0 2581.12 2617.74 25.50 o 7 4 0 6513.49 6641.53 94.77 o 8 4 0 1532.01 1646.80 15.44 o 9 4 0 5919.71 5731.21 95.15 o 10 4 0 2863.39 2753.10 27.30 o 11 4 0 6890.37 6816.81 56.96 o 12 4 0 75.32 85.04 11.40 o 13 4 0 1108.45 1059.08 17.59 o 14 4 0 2.26 -14.16 15.51 o 15 4 0 922.45 977.21 21.93 o 16 4 0 625.61 515.85 23.86 o 17 4 0 9.73 -2.84 17.85 o 18 4 0 55.48 77.42 14.77 o 19 4 0 73.65 78.35 16.66 o 20 4 0 334.83 318.03 19.73 o 1 5 0 6810.73 6348.81 72.16 o 2 5 0 2452.74 2477.75 30.89 o 3 5 0 10305.35 9765.89 59.73 o 4 5 0 1478.55 1910.16 19.25 o 5 5 0 15968.65 15941.00 140.74 o 6 5 0 858.22 880.85 14.03 o 7 5 0 1796.15 1843.05 16.42 o 8 5 0 3146.63 2987.17 29.16 o 9 5 0 0.49 -0.67 11.91 o 10 5 0 8.76 8.58 12.33 o 11 5 0 435.10 468.55 22.13 o 12 5 0 719.00 701.83 15.49 o 13 5 0 45.88 37.64 18.05 o 14 5 0 996.83 976.69 18.71 o 15 5 0 452.86 444.66 21.10 o 16 5 0 419.57 447.59 17.31 o 17 5 0 622.68 635.80 19.52 o 18 5 0 308.51 282.49 18.72 o 19 5 0 1356.55 1421.13 26.73 o 20 5 0 139.44 124.05 18.52 o 0 6 0 1670.08 1660.96 21.30 o 1 6 0 226.57 192.90 8.29 o 2 6 0 6620.11 6586.32 89.47 o 3 6 0 478.29 475.68 10.20 o 4 6 0 3930.80 3555.22 68.17 o 5 6 0 215.91 214.42 9.72 o 6 6 0 5488.86 5544.82 49.31 o 7 6 0 114.04 139.74 12.78 o 8 6 0 464.68 462.00 12.73 o 9 6 0 425.69 409.99 12.92 o 10 6 0 14.57 3.16 14.51 o 11 6 0 1412.10 1297.03 20.29 o 12 6 0 115.40 108.98 12.58 o 13 6 0 341.99 341.18 17.34 o 14 6 0 47.90 27.09 18.59 o 15 6 0 0.43 -13.37 18.62 o 16 6 0 378.75 393.94 25.10 o 17 6 0 15.44 -8.22 20.42 o 18 6 0 936.03 1018.22 23.79 o 19 6 0 0.86 -25.43 25.43 o 1 7 0 5.45 13.44 8.89 o 2 7 0 50.09 56.14 8.96 o 3 7 0 252.27 267.64 13.51 o 4 7 0 282.60 296.88 11.05 o 5 7 0 106.95 148.32 10.39 o 6 7 0 900.73 867.73 14.56 o 7 7 0 105.03 121.97 14.53 o 8 7 0 87.01 72.77 11.27 o 9 7 0 676.29 707.72 21.19 o 10 7 0 373.53 383.50 14.14 o 11 7 0 193.76 201.17 14.03 o 12 7 0 933.68 1031.96 18.71 o 13 7 0 1.52 -20.18 20.18 o 14 7 0 409.39 423.75 22.80 o 15 7 0 574.87 585.69 21.12 o 16 7 0 440.61 478.14 20.87 o 17 7 0 728.44 799.94 22.61 o 18 7 0 205.34 205.80 19.96 o 0 8 0 300.54 219.25 15.80 o 1 8 0 111.23 73.84 10.39 o 2 8 0 1776.06 1866.70 30.32 o 3 8 0 1490.86 1521.31 21.33 o 4 8 0 5237.17 5178.89 40.02 o 5 8 0 2658.51 2514.95 21.76 o 6 8 0 1022.41 1041.12 16.31 o 7 8 0 3473.22 3546.55 39.41 o 8 8 0 402.34 372.57 13.65 o 9 8 0 1280.24 1273.56 19.39 o 10 8 0 1440.95 1531.49 25.79 o 11 8 0 770.33 787.60 18.06 o 12 8 0 2124.99 2050.31 24.57 o 13 8 0 263.82 272.35 16.06 o 14 8 0 69.97 73.47 15.34 o 15 8 0 1421.66 1497.69 42.70 o 16 8 0 1334.82 1422.09 31.34 o 17 8 0 724.28 839.84 23.74 o 1 9 0 28.71 47.98 22.80 o 2 9 0 101.07 121.59 18.82 o 3 9 0 2167.94 2137.46 37.22 o 4 9 0 4973.74 4974.55 90.89 o 5 9 0 91.76 140.40 12.21 o 6 9 0 5778.27 5622.31 50.58 o 7 9 0 162.39 176.10 13.51 o 8 9 0 4318.55 4336.73 57.05 o 9 9 0 189.30 177.43 14.29 o 10 9 0 3454.72 3301.67 41.34 o 11 9 0 88.53 76.26 16.12 o 12 9 0 385.00 424.79 17.04 o 13 9 0 12.52 0.12 16.14 o 14 9 0 1410.75 1406.83 25.28 o 15 9 0 3.35 33.42 16.61 o 16 9 0 948.14 978.75 24.56 o 0 10 0 143.58 144.00 26.01 o 1 10 0 760.70 790.24 22.73 o 2 10 0 425.47 444.08 15.02 o 3 10 0 121.53 153.03 13.27 o 4 10 0 17.18 14.33 14.36 o 5 10 0 499.71 486.99 19.83 o 6 10 0 310.64 336.96 18.33 o 7 10 0 786.15 888.73 27.25 o 8 10 0 51.63 89.75 13.91 o 9 10 0 967.20 962.70 22.66 o 10 10 0 9.57 -2.89 20.72 o 11 10 0 2237.70 2299.63 33.83 o 12 10 0 12.38 47.53 16.10 o 13 10 0 968.72 1001.64 32.32 o 14 10 0 284.85 310.02 24.39 o 15 10 0 132.33 132.59 27.71 o 1 11 0 11.60 -13.07 17.28 o 2 11 0 7.85 3.47 15.31 o 3 11 0 189.74 221.86 19.78 o 4 11 0 405.92 417.60 16.47 o 5 11 0 2354.04 2294.62 48.20 o 6 11 0 809.75 771.91 18.87 o 7 11 0 47.32 25.57 16.24 o 8 11 0 1209.55 1181.53 35.20 o 9 11 0 43.40 30.57 23.86 o 10 11 0 8.39 -0.35 21.09 o 11 11 0 122.93 126.42 17.63 o 12 11 0 5.07 35.85 31.14 o 13 11 0 525.62 632.26 22.03 o 14 11 0 59.26 53.81 19.52 o 0 12 0 9.90 -6.56 30.55 o 1 12 0 327.14 371.43 16.84 o 2 12 0 599.60 662.72 18.65 o 3 12 0 327.39 303.92 16.55 o 4 12 0 262.78 290.97 19.62 o 5 12 0 1430.71 1456.46 23.98 o 6 12 0 270.89 251.47 17.30 o 7 12 0 2656.95 2527.84 33.30 o 8 12 0 2.16 23.11 19.49 o 9 12 0 775.39 810.57 21.69 o 10 12 0 1.01 33.14 21.67 o 11 12 0 363.58 414.09 24.42 o 12 12 0 4.13 5.97 18.93 o 1 13 0 2664.04 2714.52 55.35 o 2 13 0 30.69 8.94 27.15 o 3 13 0 859.98 861.65 22.24 o 4 13 0 171.76 154.74 17.43 o 5 13 0 51.40 17.83 19.44 o 6 13 0 51.73 42.53 18.84 o 7 13 0 445.08 471.39 25.01 o 8 13 0 7.07 4.39 19.95 o 9 13 0 39.68 33.54 22.87 o 0 14 0 125.47 143.71 37.74 o 1 14 0 8.14 6.35 22.63 o 2 14 0 16.74 15.41 22.88 o 3 14 0 505.22 483.34 21.76 o 4 14 0 308.18 312.45 19.90 o 5 14 0 1.46 -2.07 23.28 o 6 14 0 10.36 -6.34 26.29 o -21 1 1 692.48 712.54 31.31 o -20 1 1 314.11 300.24 26.18 o -19 1 1 1793.04 1935.50 37.68 o -18 1 1 2225.56 2307.98 97.49 o -17 1 1 919.18 933.79 26.85 o -16 1 1 34.05 73.85 17.81 o -15 1 1 1224.80 1330.51 39.41 o -14 1 1 18.38 -15.91 23.80 o -13 1 1 6652.93 6267.04 237.99 o -12 1 1 391.02 393.75 20.90 o -11 1 1 1086.46 901.44 48.59 o -10 1 1 653.44 529.90 41.09 o -9 1 1 482.65 404.66 19.63 o -8 1 1 3358.49 3578.26 220.28 o -7 1 1 4402.59 4404.40 351.20 o -6 1 1 2733.27 2834.89 41.57 o -5 1 1 37.41 52.27 8.07 o -4 1 1 9479.01 8712.17 405.22 o -3 1 1 653.55 677.12 19.47 o -2 1 1 9.92 4.95 5.60 o -1 1 1 7833.02 7796.84 184.06 o 0 1 1 4419.67 4358.66 18.45 o 1 1 1 42396.80 38262.16 205.05 o 2 1 1 115.67 109.94 5.38 o 3 1 1 14521.82 14123.98 565.10 o 4 1 1 3776.69 3520.12 27.46 o 5 1 1 9495.70 9112.07 67.42 o 6 1 1 4365.14 4546.74 155.02 o 7 1 1 5837.51 5972.72 388.06 o 8 1 1 3.32 -1.91 17.15 o 9 1 1 853.76 713.95 32.23 o 10 1 1 2196.92 2068.98 43.72 o 11 1 1 971.19 1065.85 21.10 o 12 1 1 1882.21 1760.39 25.89 o 13 1 1 299.29 245.98 18.11 o 14 1 1 2632.98 2339.35 104.59 o 15 1 1 1511.64 1596.21 80.26 o 16 1 1 127.37 88.51 21.46 o 17 1 1 222.18 209.30 20.91 o 18 1 1 572.68 534.58 59.12 o 19 1 1 246.40 241.04 24.54 o 20 1 1 361.53 419.45 37.98 o 21 1 1 354.98 417.02 28.14 o -21 2 1 68.74 43.07 28.90 o -20 2 1 1235.02 1435.86 36.50 o -19 2 1 59.36 137.61 22.62 o -18 2 1 423.19 423.63 24.73 o -17 2 1 7.56 27.70 19.56 o -16 2 1 471.69 545.24 22.27 o -15 2 1 108.13 160.95 18.43 o -14 2 1 4152.85 4293.33 58.67 o -13 2 1 702.28 718.29 64.15 o -12 2 1 1196.26 1058.28 46.11 o -11 2 1 7061.15 6839.94 472.87 o -10 2 1 3068.41 3108.82 64.54 o -9 2 1 7755.79 7356.83 110.10 o -8 2 1 1445.34 1484.37 89.04 o -7 2 1 1718.85 1684.92 58.88 o -6 2 1 74.77 106.78 9.31 o -5 2 1 729.61 616.42 14.28 o -4 2 1 8580.26 8183.78 41.57 o -3 2 1 8103.52 8586.54 206.40 o -2 2 1 8055.39 7911.90 362.37 o -1 2 1 610.53 568.21 7.72 o 0 2 1 489.50 467.06 12.37 o 1 2 1 1726.03 1796.50 45.16 o 2 2 1 21956.12 22762.99 408.41 o 3 2 1 16650.90 16217.74 810.99 o 4 2 1 8379.39 8172.90 113.45 o 5 2 1 10211.70 9994.15 72.04 o 6 2 1 107.65 141.46 12.53 o 7 2 1 5543.62 5560.26 187.81 o 8 2 1 1243.41 1226.36 60.79 o 9 2 1 7824.40 7985.83 468.88 o 10 2 1 1.65 -8.81 13.87 o 11 2 1 8349.50 7655.93 210.47 o 12 2 1 1.89 -21.42 21.42 o 13 2 1 8821.03 8824.52 333.73 o 14 2 1 3191.27 2738.25 92.31 o 15 2 1 1774.49 1667.73 55.61 o 16 2 1 951.79 963.03 26.74 o 17 2 1 903.39 1013.38 28.75 o 18 2 1 354.97 288.26 23.51 o 19 2 1 404.08 424.85 38.93 o 20 2 1 76.10 134.73 23.92 o 21 2 1 853.45 866.55 34.73 o -20 3 1 263.79 307.25 37.66 o -19 3 1 425.31 437.65 26.80 o -18 3 1 4.99 15.43 33.03 o -17 3 1 294.71 265.35 22.36 o -16 3 1 1022.00 1037.67 32.79 o -15 3 1 22.81 -26.89 45.40 o -14 3 1 1003.55 967.42 45.48 o -13 3 1 1647.51 1461.92 69.41 o -12 3 1 3675.15 3832.78 84.65 o -11 3 1 98.15 50.10 17.87 o -10 3 1 6072.32 5866.94 56.40 o -9 3 1 2734.69 2631.34 26.74 o -8 3 1 15036.39 16146.41 205.84 o -7 3 1 395.31 455.79 15.56 o -6 3 1 12767.54 12394.01 62.94 o -5 3 1 175.90 146.29 8.97 o -4 3 1 8651.18 8731.58 245.25 o -3 3 1 4573.69 4485.55 57.36 o -2 3 1 358.09 387.11 11.89 o -1 3 1 782.78 917.81 43.72 o 0 3 1 2851.53 3032.99 24.87 o 1 3 1 712.77 776.49 14.04 o 2 3 1 5687.13 5993.65 48.91 o 3 3 1 558.37 522.99 12.21 o 4 3 1 11883.30 11468.45 54.10 o 5 3 1 824.03 721.65 13.13 o 6 3 1 5859.03 5577.45 44.36 o 7 3 1 188.00 228.47 11.33 o 8 3 1 20794.21 20275.03 818.41 o 9 3 1 65.68 61.04 12.66 o 10 3 1 4596.09 4584.88 50.86 o 11 3 1 1428.40 1396.38 24.48 o 12 3 1 5354.03 5360.75 230.09 o 13 3 1 450.55 386.05 20.02 o 14 3 1 3172.55 3146.81 85.69 o 15 3 1 268.60 263.61 21.42 o 16 3 1 2136.40 2085.48 35.37 o 17 3 1 356.18 323.13 23.30 o 18 3 1 800.24 723.64 27.98 o 19 3 1 226.91 224.44 24.09 o 20 3 1 24.65 43.58 26.64 o -20 4 1 23.38 -4.57 34.37 o -19 4 1 63.77 10.51 28.13 o -18 4 1 1126.92 1096.64 32.37 o -17 4 1 257.43 221.78 23.46 o -16 4 1 2432.40 2388.10 37.62 o -15 4 1 976.28 1042.87 85.45 o -14 4 1 428.87 459.07 21.37 o -13 4 1 1815.51 1654.29 28.75 o -12 4 1 1131.79 1027.38 24.57 o -11 4 1 25.03 22.41 17.76 o -10 4 1 145.43 204.39 15.26 o -9 4 1 65.61 51.12 26.41 o -8 4 1 2481.14 2375.60 24.93 o -7 4 1 799.60 859.67 16.91 o -6 4 1 886.99 991.01 18.75 o -5 4 1 9223.83 9129.45 150.23 o -4 4 1 2879.41 3175.17 64.54 o -3 4 1 170.63 227.71 9.97 o -2 4 1 57.47 22.89 9.57 o -1 4 1 216.81 230.87 9.41 o 0 4 1 1255.90 1344.31 14.33 o 1 4 1 608.45 691.76 29.20 o 2 4 1 13105.92 13620.55 133.95 o 3 4 1 1774.14 1788.67 27.84 o 4 4 1 1615.94 1926.92 48.91 o 5 4 1 2292.27 2627.44 38.38 o 6 4 1 9.57 18.35 11.61 o 7 4 1 865.02 735.22 15.80 o 8 4 1 439.69 468.64 20.74 o 9 4 1 1092.49 1003.04 20.81 o 10 4 1 1859.07 1716.23 32.55 o 11 4 1 71.88 122.10 15.83 o 12 4 1 134.32 143.54 17.32 o 13 4 1 1510.08 1645.72 37.50 o 14 4 1 322.05 271.76 43.56 o 15 4 1 69.90 53.57 33.03 o 16 4 1 218.15 259.54 21.29 o 17 4 1 529.01 604.11 30.88 o 18 4 1 343.69 349.04 24.48 o 19 4 1 459.53 458.32 28.24 o 20 4 1 460.07 501.82 29.16 o -20 5 1 99.77 134.34 26.34 o -19 5 1 6.73 5.03 32.26 o -18 5 1 604.79 549.43 29.11 o -17 5 1 2.49 26.04 26.17 o -16 5 1 562.83 572.89 26.00 o -15 5 1 32.09 20.81 18.77 o -14 5 1 63.82 73.54 49.70 o -13 5 1 570.59 651.92 22.14 o -12 5 1 109.30 85.95 20.34 o -11 5 1 1026.18 1090.47 54.65 o -10 5 1 3167.80 3219.48 33.74 o -9 5 1 1486.81 1416.03 24.25 o -8 5 1 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