#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011309.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_2011309_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 143 _symmetry_space_group_name_Hall 'P 3' _symmetry_space_group_name_H-M 'P 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 19.0125 _cell_length_b 19.0125 _cell_length_c 10.4507 _exptl_crystal_F_000 1377.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file fg1605IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' S694A in P3 [NiCl(PPh3)3]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 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418.30 396.15 72.55 o 2 4 -13 532.02 510.30 45.14 o 3 4 -13 42.40 23.62 56.03 o -6 5 -13 169.44 134.39 64.11 o -5 5 -13 355.16 392.01 46.78 o -4 5 -13 29.22 23.10 92.79 o -3 5 -13 74.17 25.54 52.33 o -2 5 -13 77.83 59.64 42.94 o -1 5 -13 1419.54 1426.22 53.64 o 0 5 -13 82.05 110.35 56.23 o 1 5 -13 103.41 126.53 40.56 o -6 6 -13 418.62 428.32 36.91 o -5 6 -13 290.98 345.61 113.04 o -4 6 -13 88.89 84.25 36.92 o -3 6 -13 1365.25 1323.76 53.64 o -2 6 -13 331.81 293.40 41.70 o -1 6 -13 40.50 104.38 36.92 o 0 6 -13 720.71 748.89 38.86 o -4 7 -13 71.18 40.14 44.32 o -3 7 -13 206.23 148.68 84.35 o 0 0 -12 161.43 134.57 36.92 o -1 1 -12 2963.35 2987.51 51.92 o 0 1 -12 210.65 244.47 35.35 o 1 1 -12 253.08 242.05 47.24 o -3 2 -12 224.19 200.37 36.92 o -2 2 -12 186.86 198.04 29.22 o -1 2 -12 167.98 137.69 34.53 o 0 2 -12 599.14 621.09 38.12 o 1 2 -12 357.62 289.24 69.17 o 2 2 -12 55.92 20.25 60.74 o -5 3 -12 492.74 465.27 40.35 o -4 3 -12 315.96 294.06 38.17 o -3 3 -12 69.83 40.92 33.96 o -2 3 -12 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33.40 o -7 14 -11 181.96 202.32 36.92 o -6 14 -11 24.89 -55.67 55.67 o -5 14 -11 80.22 4.55 50.92 o -4 14 -11 151.85 105.04 36.47 o 0 0 -10 13084.76 12820.07 144.33 o -1 1 -10 1757.81 1744.85 37.01 o 0 1 -10 539.21 512.20 27.88 o 1 1 -10 2151.62 2109.32 48.87 o -3 2 -10 216.88 266.32 84.35 o -2 2 -10 100.46 96.43 23.98 o -1 2 -10 3082.36 3133.15 57.26 o 0 2 -10 8.09 -14.19 32.43 o 1 2 -10 521.96 497.24 34.53 o 2 2 -10 209.26 176.43 32.05 o -5 3 -10 677.97 687.94 37.12 o -4 3 -10 262.25 287.13 32.14 o -3 3 -10 1150.30 1195.04 33.12 o -2 3 -10 243.43 199.20 43.86 o -1 3 -10 4.48 -31.33 32.39 o 0 3 -10 794.10 844.08 30.48 o 1 3 -10 371.45 415.14 31.02 o 2 3 -10 499.76 535.71 35.79 o 3 3 -10 759.01 764.34 60.74 o -7 4 -10 421.96 413.24 36.92 o -6 4 -10 498.05 522.40 35.55 o -5 4 -10 1748.89 1642.65 46.48 o -4 4 -10 574.00 543.02 27.88 o -3 4 -10 49.08 60.85 33.08 o -2 4 -10 2633.85 2572.13 52.49 o -1 4 -10 1174.51 1225.17 40.56 o 0 4 -10 120.85 106.05 24.62 o 1 4 -10 260.08 319.55 38.80 o 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700.50 675.05 33.15 o -13 12 0 180.28 181.07 65.80 o -12 12 0 1189.97 1190.62 44.65 o -11 12 0 295.23 274.01 60.74 o -10 12 0 592.64 577.79 24.97 o -9 12 0 9380.22 8580.31 617.48 o -8 12 0 299.54 327.44 33.74 o -7 12 0 608.97 579.38 37.12 o -6 12 0 9336.44 8853.86 610.73 o -5 12 0 1618.27 1704.43 150.15 o -4 12 0 873.86 786.71 26.25 o -3 12 0 1969.20 1867.00 160.27 o -2 12 0 943.86 967.48 29.75 o -1 12 0 171.43 168.73 37.12 o 0 12 0 1261.86 1238.16 50.94 o 1 12 0 769.49 789.79 38.80 o 2 12 0 253.37 235.94 47.24 o 3 12 0 1927.52 1826.84 50.61 o 4 12 0 568.73 542.74 33.40 o 5 12 0 372.72 320.55 31.02 o 6 12 0 983.68 994.97 87.73 o 7 12 0 193.87 166.77 82.67 o 8 12 0 42.13 12.88 44.58 o 9 12 0 714.83 777.31 74.23 o 10 12 0 161.54 159.50 34.53 o 11 12 0 244.34 263.69 37.95 o 12 12 0 494.61 428.52 57.36 o -24 13 0 59.70 114.72 50.61 o -23 13 0 462.40 447.17 41.30 o -22 13 0 202.86 251.16 35.55 o -21 13 0 23.86 23.31 70.86 o -20 13 0 1995.32 2020.72 51.26 o -19 13 0 139.31 176.00 33.15 o -18 13 0 109.51 51.96 45.55 o -17 13 0 5377.80 5327.27 296.93 o -16 13 0 1388.83 1387.96 41.70 o -15 13 0 377.82 354.60 29.19 o -14 13 0 1461.62 1525.97 91.10 o -13 13 0 949.70 904.96 26.06 o -12 13 0 775.91 796.78 38.80 o -11 13 0 1042.81 1062.12 74.23 o -10 13 0 375.79 399.80 50.61 o -9 13 0 392.94 362.92 23.86 o -8 13 0 6398.81 6169.53 359.35 o -7 13 0 961.45 1012.06 38.80 o -6 13 0 827.53 787.36 30.37 o -5 13 0 763.16 706.52 57.36 o -4 13 0 225.28 207.64 21.47 o -3 13 0 375.74 348.82 26.99 o -2 13 0 1175.61 1161.46 32.14 o -1 13 0 184.30 175.86 23.50 o 0 13 0 953.04 966.46 31.47 o 1 13 0 1447.44 1370.47 91.10 o 2 13 0 120.91 121.19 82.67 o 3 13 0 454.57 462.36 31.02 o 4 13 0 2500.17 2387.78 126.53 o 5 13 0 258.29 212.85 42.18 o 6 13 0 77.27 -2.13 45.14 o 7 13 0 1848.32 1967.12 114.72 o 8 13 0 329.64 312.96 48.93 o 9 13 0 89.51 63.43 39.31 o 10 13 0 636.09 654.59 42.75 o 11 13 0 25.75 26.99 70.86 o -24 14 0 88.58 47.24 70.86 o -23 14 0 218.60 261.07 37.95 o -22 14 0 236.44 299.30 50.61 o -21 14 0 450.18 384.71 62.42 o -20 14 0 138.01 216.43 31.62 o -19 14 0 4651.42 4704.49 177.15 o -18 14 0 56.20 35.75 32.88 o -17 14 0 211.88 214.77 29.19 o -16 14 0 3302.47 3373.32 133.28 o -15 14 0 543.92 589.51 40.49 o -14 14 0 544.76 543.03 26.20 o -13 14 0 1214.78 1195.74 75.92 o -12 14 0 251.80 244.11 23.86 o -11 14 0 52.01 62.06 37.12 o -10 14 0 239.10 199.43 26.99 o -9 14 0 486.25 391.58 37.12 o -8 14 0 771.92 753.46 57.36 o -7 14 0 2261.49 2123.37 194.02 o -6 14 0 72.82 76.33 30.37 o -5 14 0 558.26 594.56 52.30 o -4 14 0 1992.20 1838.04 67.48 o -3 14 0 232.15 244.44 26.99 o -2 14 0 700.90 685.94 33.74 o -1 14 0 1617.93 1643.92 62.42 o 0 14 0 537.46 529.00 25.18 o 1 14 0 337.22 295.12 29.75 o 2 14 0 3177.51 3101.75 251.38 o 3 14 0 197.96 197.03 29.75 o 4 14 0 39.40 -7.18 87.73 o 5 14 0 2726.59 2838.03 194.02 o 6 14 0 226.84 204.99 34.53 o 7 14 0 525.86 534.17 40.56 o 8 14 0 1460.75 1509.40 51.26 o 9 14 0 195.64 155.21 38.17 o 10 14 0 73.93 -40.49 74.23 o -24 15 0 294.11 303.68 57.36 o -23 15 0 221.70 276.77 38.88 o -22 15 0 654.67 597.08 42.75 o -21 15 0 666.20 679.61 87.73 o -20 15 0 207.30 208.63 50.61 o -19 15 0 170.72 171.89 32.39 o -18 15 0 2623.92 2659.63 156.90 o -17 15 0 330.20 304.24 31.62 o -16 15 0 576.69 602.05 33.15 o -15 15 0 1906.76 1938.28 52.84 o -14 15 0 337.92 294.52 26.25 o -13 15 0 118.34 67.79 69.17 o -12 15 0 1837.25 1821.17 141.72 o -11 15 0 924.28 899.31 55.67 o -10 15 0 727.56 695.41 113.04 o -9 15 0 80.99 68.79 38.80 o -8 15 0 1590.79 1507.04 91.10 o -7 15 0 655.23 644.06 28.68 o -6 15 0 2412.35 2347.22 180.52 o -5 15 0 290.95 283.04 25.31 o -4 15 0 146.16 152.62 38.80 o -3 15 0 4366.48 4195.48 170.40 o -2 15 0 372.16 332.32 70.86 o -1 15 0 539.47 530.72 29.75 o 0 15 0 1951.64 1912.35 39.57 o 1 15 0 905.86 930.28 69.17 o 2 15 0 17.00 22.78 82.67 o 3 15 0 2054.69 1927.60 121.47 o 4 15 0 196.28 188.58 43.86 o 5 15 0 392.80 349.47 48.93 o 6 15 0 4032.91 4040.02 325.61 o 7 15 0 365.28 376.88 52.30 o 8 15 0 20.31 10.70 48.52 o 9 15 0 305.36 354.29 53.99 o -24 16 0 423.64 408.28 57.36 o -23 16 0 199.61 273.91 38.88 o -22 16 0 168.82 205.83 34.84 o -21 16 0 94.89 116.35 33.08 o -20 16 0 782.19 736.89 41.30 o -19 16 0 354.18 408.80 48.93 o -18 16 0 168.54 186.90 31.62 o -17 16 0 1921.19 1985.42 64.11 o -16 16 0 20.70 -7.13 39.86 o -15 16 0 909.20 853.44 32.14 o -14 16 0 3115.53 3107.77 92.79 o -13 16 0 455.67 422.77 27.36 o -12 16 0 572.72 522.89 28.68 o -11 16 0 3203.48 2932.64 199.08 o -10 16 0 2642.92 2433.09 101.23 o -9 16 0 39.13 46.88 25.31 o -8 16 0 1969.64 1946.22 248.00 o -7 16 0 929.12 921.11 38.80 o -6 16 0 320.53 266.11 27.36 o -5 16 0 9940.11 9303.01 619.16 o -4 16 0 212.97 209.40 25.92 o -3 16 0 1387.72 1369.62 77.61 o -2 16 0 3253.09 3193.41 168.71 o -1 16 0 579.69 485.57 87.73 o 0 16 0 19.85 -29.28 29.28 o 1 16 0 1603.28 1541.83 114.72 o 2 16 0 20.46 14.85 33.69 o 3 16 0 286.34 239.90 35.79 o 4 16 0 3534.48 3503.00 217.64 o 5 16 0 57.73 -6.34 48.87 o 6 16 0 280.65 343.86 36.92 o 7 16 0 535.84 504.36 44.09 o 8 16 0 79.70 121.47 50.61 o -24 17 0 92.03 134.97 47.24 o -23 17 0 59.82 30.37 64.11 o -22 17 0 387.65 404.10 37.29 o -21 17 0 375.06 345.04 38.88 o -20 17 0 110.77 53.52 34.04 o -19 17 0 187.80 171.46 34.04 o -18 17 0 205.00 205.75 32.39 o -17 17 0 216.54 172.61 38.85 o -16 17 0 1569.06 1554.58 96.16 o -15 17 0 15.52 35.43 21.47 o -14 17 0 199.15 181.97 40.49 o -13 17 0 2418.52 2253.34 133.28 o -12 17 0 369.16 384.69 26.25 o -11 17 0 135.37 135.73 23.86 o -10 17 0 2208.05 2027.09 145.09 o -9 17 0 55.52 119.51 35.43 o -8 17 0 230.60 213.41 24.97 o -7 17 0 5440.20 5334.14 303.68 o -6 17 0 140.16 129.91 32.05 o -5 17 0 176.87 145.09 24.97 o -4 17 0 5309.87 5103.54 187.27 o -3 17 0 211.73 215.36 27.36 o -2 17 0 325.88 305.58 35.43 o -1 17 0 1879.07 1872.63 46.48 o 0 17 0 221.37 202.86 24.83 o 1 17 0 302.54 274.79 34.53 o 2 17 0 2233.50 2274.43 140.03 o 3 17 0 543.00 519.43 40.49 o 4 17 0 49.77 -12.70 52.30 o 5 17 0 1816.69 1917.55 57.26 o 6 17 0 1.73 37.12 47.24 o 7 17 0 121.57 188.95 53.99 o -23 18 0 83.70 -67.48 74.23 o -22 18 0 132.56 57.53 41.22 o -21 18 0 417.78 433.16 39.73 o -20 18 0 24.75 16.28 35.55 o -19 18 0 243.59 238.22 36.47 o -18 18 0 1172.08 1188.87 34.76 o -17 18 0 302.93 338.00 30.74 o -16 18 0 20.17 18.85 34.53 o -15 18 0 2062.18 2040.39 156.90 o -14 18 0 39.14 41.22 42.18 o -13 18 0 260.57 241.07 80.98 o -12 18 0 995.90 961.55 97.85 o -11 18 0 248.89 210.76 24.97 o -10 18 0 722.42 735.81 57.36 o -9 18 0 3256.29 3040.34 190.64 o -8 18 0 374.33 347.34 28.68 o -7 18 0 145.31 144.06 23.50 o -6 18 0 3171.03 3271.31 234.51 o -5 18 0 109.64 126.87 26.25 o -4 18 0 54.38 53.68 25.92 o -3 18 0 2613.72 2596.76 118.10 o -2 18 0 172.32 153.03 53.99 o -1 18 0 208.65 173.89 29.75 o 0 18 0 1018.35 1019.56 34.96 o 1 18 0 101.67 155.10 33.15 o 2 18 0 304.73 305.60 35.79 o 3 18 0 1609.69 1672.88 53.64 o 4 18 0 83.54 51.59 36.92 o 5 18 0 25.74 -23.62 84.35 o -23 19 0 554.40 543.25 60.74 o -22 19 0 133.91 141.72 47.24 o -21 19 0 199.31 196.88 37.12 o -20 19 0 694.98 670.02 45.55 o -19 19 0 177.99 155.17 75.92 o -18 19 0 103.21 129.15 28.33 o -17 19 0 2323.62 2395.21 170.40 o -16 19 0 286.75 295.43 87.73 o -15 19 0 197.09 188.86 45.55 o -14 19 0 2727.18 2738.08 119.78 o -13 19 0 80.43 51.11 57.36 o -12 19 0 190.68 165.83 43.86 o -11 19 0 1420.65 1418.51 143.40 o -10 19 0 427.69 441.36 37.12 o -9 19 0 8.24 25.64 35.55 o -8 19 0 3880.79 3906.54 337.42 o -7 19 0 487.32 479.13 53.99 o -6 19 0 139.17 105.19 27.36 o -5 19 0 4668.29 4669.96 355.98 o -4 19 0 169.07 162.42 28.63 o -3 19 0 353.69 314.89 62.42 o -2 19 0 211.89 190.56 29.75 o -1 19 0 244.60 258.14 48.93 o 0 19 0 175.10 214.96 26.28 o 1 19 0 653.66 602.14 42.75 o 2 19 0 14.60 -23.95 48.52 o 3 19 0 88.17 107.97 50.61 o 4 19 0 253.21 222.70 57.36 o -22 20 0 763.65 836.80 64.11 o -21 20 0 53.55 98.53 33.69 o -20 20 0 119.12 186.57 52.72 o -19 20 0 722.27 679.98 60.74 o -18 20 0 302.54 226.46 30.74 o -17 20 0 545.93 559.69 35.55 o -16 20 0 3489.77 3406.79 217.64 o -15 20 0 393.35 377.43 32.14 o -14 20 0 227.01 205.02 38.80 o -13 20 0 1880.64 1911.60 121.47 o -12 20 0 42.93 37.77 29.93 o -11 20 0 341.26 355.34 75.92 o -10 20 0 899.88 803.98 36.92 o -9 20 0 519.02 469.89 33.40 o -8 20 0 83.05 114.32 119.78 o -7 20 0 1967.58 1880.37 107.97 o -6 20 0 137.85 164.50 28.63 o -5 20 0 205.06 203.91 29.75 o -4 20 0 852.49 772.34 38.17 o -3 20 0 108.33 44.99 34.84 o -2 20 0 24.55 16.87 33.69 o -1 20 0 642.63 675.91 39.31 o 0 20 0 119.06 143.05 26.71 o 1 20 0 32.98 -39.47 51.26 o 2 20 0 211.86 286.81 53.99 o -21 21 0 440.10 496.01 57.36 o -20 21 0 32.56 47.91 33.69 o -19 21 0 14.25 32.30 37.12 o -18 21 0 1647.99 1527.60 134.97 o -17 21 0 49.17 13.40 41.70 o -16 21 0 57.03 -6.75 60.74 o -15 21 0 4067.36 4037.68 288.49 o -14 21 0 531.56 554.42 42.18 o -13 21 0 327.47 294.66 42.18 o -12 21 0 702.05 651.85 38.17 o -11 21 0 317.62 289.97 67.48 o -10 21 0 202.00 175.79 29.75 o -9 21 0 639.45 571.97 35.79 o -8 21 0 23.52 -1.16 37.95 o -7 21 0 451.07 467.62 33.40 o -6 21 0 673.23 711.83 36.92 o -5 21 0 94.79 74.23 40.49 o -4 21 0 374.95 366.52 34.53 o -3 21 0 503.55 487.31 38.80 o -2 21 0 198.21 124.45 57.36 o -1 21 0 52.48 93.70 30.74 o 0 21 0 426.97 439.93 72.55 o -20 22 0 232.27 232.82 50.61 o -19 22 0 86.88 111.35 31.02 o -18 22 0 83.35 79.63 29.75 o -17 22 0 1812.70 1746.20 175.46 o -16 22 0 277.99 254.85 33.40 o -15 22 0 365.28 351.05 33.40 o -14 22 0 1485.99 1498.37 133.28 o -13 22 0 90.38 127.21 28.63 o -12 22 0 157.50 145.32 31.02 o -11 22 0 329.02 354.29 33.40 o -10 22 0 34.65 63.08 27.36 o -9 22 0 203.91 214.49 53.99 o -8 22 0 205.77 211.79 32.14 o -7 22 0 652.79 675.39 38.80 o -6 22 0 168.23 172.89 29.75 o -5 22 0 436.11 448.77 36.92 o -4 22 0 132.51 164.41 97.85 o -3 22 0 133.22 162.47 32.14 o -2 22 0 780.58 985.27 60.74 o -19 23 0 215.46 293.56 47.24 o -18 23 0 25.73 50.61 43.86 o -17 23 0 1.60 -23.72 55.67 o -16 23 0 553.15 450.51 38.17 o -15 23 0 20.77 15.52 35.43 o -14 23 0 193.48 140.72 33.40 o -13 23 0 609.43 629.73 74.23 o -12 23 0 243.99 256.37 35.43 o -11 23 0 117.40 109.36 33.74 o -10 23 0 409.03 418.81 34.53 o -9 23 0 219.15 220.13 32.14 o -8 23 0 225.38 278.71 40.49 o -7 23 0 210.88 224.87 32.14 o -6 23 0 61.47 131.41 29.75 o -5 23 0 86.10 30.37 67.48 o -4 23 0 617.99 776.06 57.36 o -16 24 0 79.38 111.35 43.86 o -15 24 0 352.87 455.52 50.61 o -14 24 0 74.37 104.60 40.49 o -13 24 0 25.52 -43.86 60.74 o -12 24 0 459.10 479.14 53.99 o -11 24 0 58.88 40.49 60.74 o -10 24 0 88.61 0.00 67.48 o -9 24 0 304.32 317.17 50.61 o -8 24 0 423.73 421.77 53.99 o