#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010999.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_2010999_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Stockland, Jr, Robert A.' 'Jordan, Richard F.' _publ_section_title ; The bis(\h^5^-cyclopentadienyl)methylzirconium(IV) methyltris(pentafluorophenyl)borate ion pair ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 635 _journal_page_last 636 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.199 _cell_angle_gamma 90.000 _cell_length_a 12.1506 _cell_length_b 15.4040 _cell_length_c 15.5477 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file fr1249Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jor21 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 19396.64 20155.59 511.93 o 4 0 0 9552.64 9584.54 182.02 o 6 0 0 1831.73 1663.25 46.67 o 8 0 0 21.32 19.54 16.92 o 10 0 0 122.37 108.51 23.04 o 12 0 0 295.82 278.57 44.34 o 14 0 0 329.93 271.86 55.13 o 1 1 0 1811.03 1781.39 28.59 o 2 1 0 4001.81 3725.25 58.92 o 3 1 0 2550.85 2519.67 43.75 o 4 1 0 9462.31 8725.79 165.68 o 5 1 0 17067.14 16732.54 220.52 o 6 1 0 6470.08 6277.88 91.59 o 7 1 0 284.62 282.94 15.17 o 8 1 0 912.65 879.46 25.67 o 9 1 0 1120.41 1011.31 29.75 o 10 1 0 6.82 7.29 16.92 o 11 1 0 28.64 16.04 17.79 o 12 1 0 1263.94 1179.62 54.55 o 13 1 0 122.21 122.51 31.21 o 14 1 0 1330.18 1407.14 67.09 o 0 2 0 13552.24 13209.73 236.86 o 1 2 0 307.50 305.70 8.17 o 2 2 0 213.01 184.94 7.88 o 3 2 0 12080.50 12540.29 189.02 o 4 2 0 5926.54 5994.64 96.84 o 5 2 0 931.52 1146.07 33.55 o 6 2 0 9960.27 10151.30 140.31 o 7 2 0 225.04 269.82 14.88 o 8 2 0 714.86 671.78 22.75 o 9 2 0 454.53 458.25 21.00 o 10 2 0 1009.20 1070.82 37.92 o 11 2 0 2221.22 2043.33 56.88 o 12 2 0 327.90 382.12 28.59 o 13 2 0 545.89 585.43 43.75 o 14 2 0 242.04 225.19 38.21 o 1 3 0 14711.13 14702.05 217.61 o 2 3 0 1787.56 1576.62 28.88 o 3 3 0 4259.99 4455.65 72.63 o 4 3 0 5189.44 4761.64 79.34 o 5 3 0 704.08 694.82 21.29 o 6 3 0 16179.98 16461.85 253.48 o 7 3 0 6.08 10.50 10.79 o 8 3 0 80.18 80.51 13.13 o 9 3 0 782.63 814.41 31.79 o 10 3 0 1301.55 1258.38 41.71 o 11 3 0 2841.01 2848.99 70.30 o 12 3 0 580.60 572.89 33.25 o 13 3 0 44.28 35.00 28.88 o 14 3 0 1344.15 1418.81 67.97 o 0 4 0 6718.90 6199.12 115.80 o 1 4 0 8384.60 8387.42 127.76 o 2 4 0 1.47 19.54 7.00 o 3 4 0 8607.69 8659.28 134.47 o 4 4 0 516.77 572.31 17.79 o 5 4 0 11155.00 11373.22 177.93 o 6 4 0 409.08 422.96 18.67 o 7 4 0 3212.24 3090.22 53.38 o 8 4 0 3371.15 3349.83 70.30 o 9 4 0 15.06 14.88 16.04 o 10 4 0 891.77 799.54 34.13 o 11 4 0 2255.73 2219.80 60.96 o 12 4 0 109.28 90.13 22.75 o 13 4 0 394.97 392.91 32.09 o 14 4 0 606.84 598.85 49.00 o 1 5 0 2533.87 2748.94 47.55 o 2 5 0 14561.97 15070.75 226.65 o 3 5 0 1160.20 1071.98 24.79 o 4 5 0 395.52 343.33 14.58 o 5 5 0 2970.95 3008.55 56.88 o 6 5 0 5912.78 6041.89 119.89 o 7 5 0 1222.80 1172.91 35.00 o 8 5 0 286.71 268.07 21.00 o 9 5 0 5993.41 5819.91 111.14 o 10 5 0 320.35 308.32 24.50 o 11 5 0 327.97 307.16 25.96 o 12 5 0 489.56 554.22 33.84 o 13 5 0 18.46 23.34 23.63 o 0 6 0 6375.17 6188.62 118.43 o 1 6 0 6840.85 7349.86 115.51 o 2 6 0 19781.92 19187.75 287.32 o 3 6 0 368.23 331.95 14.00 o 4 6 0 158.81 167.14 11.96 o 5 6 0 8769.22 8521.60 138.26 o 6 6 0 618.02 602.94 31.50 o 7 6 0 1381.06 1421.43 39.67 o 8 6 0 853.47 794.58 31.21 o 9 6 0 100.82 63.01 18.09 o 10 6 0 189.04 179.10 23.34 o 11 6 0 601.51 551.01 32.09 o 12 6 0 8.86 -2.92 22.46 o 13 6 0 1782.96 1841.48 61.26 o 1 7 0 20046.49 19604.58 294.03 o 2 7 0 695.53 623.94 19.54 o 3 7 0 1274.38 1333.92 30.63 o 4 7 0 109.83 122.51 12.54 o 5 7 0 2375.22 2456.95 67.09 o 6 7 0 172.96 188.14 22.75 o 7 7 0 7922.55 8111.18 140.31 o 8 7 0 69.03 59.21 18.38 o 9 7 0 5497.29 5408.04 106.18 o 10 7 0 290.67 288.20 25.67 o 11 7 0 580.19 633.27 34.13 o 12 7 0 151.31 125.72 31.79 o 13 7 0 0.79 8.46 32.09 o 0 8 0 109.88 93.93 12.25 o 1 8 0 1.67 18.96 10.21 o 2 8 0 2537.51 2541.54 49.30 o 3 8 0 10932.75 10726.24 169.18 o 4 8 0 1557.04 1629.12 37.05 o 5 8 0 638.32 620.44 21.59 o 6 8 0 98.84 93.05 20.42 o 7 8 0 824.55 754.03 29.46 o 8 8 0 50.02 45.80 17.79 o 9 8 0 79.30 119.60 25.38 o 10 8 0 559.73 516.88 39.67 o 11 8 0 1273.06 1291.92 60.38 o 12 8 0 60.83 82.55 31.50 o 13 8 0 418.89 469.34 46.96 o 1 9 0 16195.82 15742.24 240.94 o 2 9 0 930.78 977.76 26.84 o 3 9 0 2679.47 2741.36 54.26 o 4 9 0 112.99 88.38 13.71 o 5 9 0 3656.54 3626.65 91.01 o 6 9 0 308.07 321.16 27.71 o 7 9 0 370.89 377.45 31.21 o 8 9 0 567.26 602.64 38.80 o 9 9 0 837.18 844.46 46.67 o 10 9 0 6.48 -25.09 25.09 o 11 9 0 363.69 408.08 39.38 o 12 9 0 171.48 176.77 36.75 o 0 10 0 663.34 752.87 44.92 o 1 10 0 1091.56 1091.53 29.17 o 2 10 0 844.14 843.88 26.25 o 3 10 0 5553.94 5540.47 96.55 o 4 10 0 506.66 474.01 29.46 o 5 10 0 4663.89 4659.26 111.72 o 6 10 0 123.51 106.47 23.34 o 7 10 0 963.86 1015.68 47.25 o 8 10 0 393.06 383.58 34.13 o 9 10 0 0.99 17.79 23.92 o 10 10 0 21.71 -3.79 26.84 o 11 10 0 396.61 420.04 41.71 o 12 10 0 150.54 130.39 36.46 o 1 11 0 3326.81 3319.21 80.80 o 2 11 0 1783.62 1732.96 51.34 o 3 11 0 5.84 -4.38 14.29 o 4 11 0 1258.32 1163.87 45.50 o 5 11 0 8388.29 8394.71 180.27 o 6 11 0 606.34 638.52 38.50 o 7 11 0 888.47 931.97 46.67 o 8 11 0 0.18 -15.17 23.04 o 9 11 0 389.26 341.87 35.59 o 10 11 0 82.85 52.51 30.34 o 11 11 0 170.63 163.35 35.59 o 0 12 0 3321.83 3298.79 116.97 o 1 12 0 314.18 317.66 25.09 o 2 12 0 573.42 601.48 30.92 o 3 12 0 63.89 86.05 31.21 o 4 12 0 82.82 55.13 32.96 o 5 12 0 164.39 233.94 39.96 o 6 12 0 137.33 151.39 27.42 o 7 12 0 611.97 550.14 39.09 o 8 12 0 489.80 522.43 40.84 o 9 12 0 88.03 41.71 29.17 o 10 12 0 259.03 230.15 37.05 o 11 12 0 989.28 993.81 60.38 o 1 13 0 1175.86 1214.04 46.09 o 2 13 0 35.11 43.17 28.59 o 3 13 0 1943.62 1811.43 86.63 o 4 13 0 890.25 999.93 65.92 o 5 13 0 0.06 -2.92 32.67 o 6 13 0 4691.83 4895.82 180.85 o 7 13 0 276.93 226.36 45.21 o 8 13 0 182.17 258.73 49.00 o 9 13 0 871.23 933.72 79.92 o 10 13 0 55.14 51.34 33.25 o 0 14 0 1852.12 1886.98 84.59 o 1 14 0 103.61 116.97 23.34 o 2 14 0 1583.15 1511.28 77.30 o 3 14 0 513.65 600.89 53.67 o 4 14 0 614.81 534.68 52.51 o 5 14 0 2380.98 2295.94 110.26 o 6 14 0 573.48 534.68 57.46 o 7 14 0 5.67 23.92 38.80 o 8 14 0 558.39 563.85 62.71 o 9 14 0 20.82 4.38 41.42 o 1 15 0 579.71 658.65 52.80 o 2 15 0 1147.76 1189.54 70.88 o 3 15 0 488.43 462.92 50.46 o 4 15 0 738.49 785.54 64.17 o 5 15 0 445.45 374.83 51.05 o 6 15 0 349.99 394.66 55.13 o 7 15 0 32.44 48.42 41.42 o 8 15 0 3.14 53.09 46.09 o 1 16 0 75.90 118.14 37.34 o 2 16 0 209.78 216.73 40.84 o 3 16 0 343.66 329.91 48.13 o 4 16 0 256.90 236.27 48.42 o 5 16 0 99.70 77.30 43.17 o 6 16 0 358.71 245.32 52.80 o 7 16 0 6.31 26.25 49.88 o 2 17 0 176.78 151.97 43.46 o 3 17 0 0.97 35.88 39.96 o 4 17 0 1380.88 1366.89 85.47 o 5 17 0 1.50 15.46 43.17 o 6 17 0 1172.18 1087.15 82.84 o 3 18 0 58.12 0.88 44.34 o 4 18 0 8.31 51.34 42.30 o 5 18 0 257.87 214.69 51.92 o -13 0 1 1468.31 1566.11 92.76 o -11 0 1 3510.68 3254.74 133.30 o -9 0 1 1670.28 1670.25 53.38 o -7 0 1 16938.17 17667.43 333.99 o -5 0 1 48447.36 49067.89 882.67 o -3 0 1 17838.55 16601.86 301.91 o -1 0 1 1767.60 1799.76 35.00 o 3 0 1 244.95 203.60 17.79 o 5 0 1 11212.76 11644.49 313.57 o 7 0 1 780.51 744.70 32.38 o 9 0 1 1850.90 1795.68 59.21 o 11 0 1 1577.96 1712.55 91.30 o 13 0 1 797.05 729.53 66.80 o -14 1 1 7.29 -12.83 30.92 o -13 1 1 136.82 158.10 30.92 o -12 1 1 453.43 389.41 34.71 o -11 1 1 5747.96 5616.89 110.84 o -10 1 1 2121.64 2195.01 55.71 o -9 1 1 1290.25 1258.08 32.09 o -8 1 1 245.72 318.53 16.33 o -7 1 1 511.58 493.26 18.09 o -6 1 1 9027.21 9672.34 133.60 o -5 1 1 54.61 92.18 9.92 o -4 1 1 652.51 638.52 15.46 o -3 1 1 2661.65 2713.35 39.96 o -2 1 1 6484.25 6601.95 99.47 o 0 1 1 2475.84 2535.42 39.38 o 1 1 1 29383.85 29795.26 532.05 o 2 1 1 91.83 80.80 8.46 o 3 1 1 1623.84 1588.87 38.21 o 4 1 1 1394.33 1419.39 54.84 o 5 1 1 112.07 124.55 14.58 o 6 1 1 154.10 174.73 14.58 o 7 1 1 5298.03 5273.86 94.51 o 8 1 1 362.24 353.54 18.38 o 9 1 1 9988.99 9914.45 145.85 o 10 1 1 359.98 348.87 21.88 o 11 1 1 2149.07 2095.54 58.34 o 12 1 1 46.04 21.29 25.96 o 13 1 1 219.78 232.48 34.13 o 14 1 1 0.33 -21.00 32.09 o -14 2 1 0.15 -22.75 30.34 o -13 2 1 1131.66 1164.74 57.17 o -12 2 1 789.69 799.83 46.09 o -11 2 1 2414.84 2463.66 63.30 o -10 2 1 27.13 14.29 16.92 o -9 2 1 56.98 110.26 17.79 o -8 2 1 54.35 65.05 12.25 o -7 2 1 2645.57 2612.14 46.67 o -6 2 1 686.51 726.32 19.84 o -5 2 1 15337.27 15615.93 205.94 o -4 2 1 167.65 168.02 8.75 o -3 2 1 5266.81 4985.66 68.55 o -2 2 1 2151.96 2012.12 35.00 o -1 2 1 8947.35 9166.83 117.26 o 0 2 1 4317.10 4109.99 63.30 o 1 2 1 3628.32 3665.45 71.17 o 2 2 1 3.50 6.71 7.29 o 3 2 1 4049.46 3897.64 79.63 o 4 2 1 2849.44 2839.37 63.30 o 5 2 1 5736.67 5135.30 98.30 o 6 2 1 257.57 201.56 15.46 o 7 2 1 134.20 128.93 15.46 o 8 2 1 423.82 383.00 18.67 o 9 2 1 864.76 896.96 28.88 o 10 2 1 547.42 490.92 28.29 o 11 2 1 252.06 251.44 24.21 o 12 2 1 32.63 25.09 20.42 o 13 2 1 2072.50 2062.87 78.76 o -14 3 1 262.43 282.07 39.38 o -13 3 1 31.94 50.17 28.00 o -12 3 1 310.99 338.37 27.71 o -11 3 1 1756.27 1746.09 51.92 o -10 3 1 10.47 17.21 16.92 o -9 3 1 7452.82 7323.90 131.26 o -8 3 1 0.17 -9.33 11.67 o -7 3 1 2247.68 2253.06 42.00 o -6 3 1 1030.04 1029.69 23.92 o -5 3 1 4087.70 4605.00 67.97 o -4 3 1 3897.05 3568.61 52.51 o -3 3 1 65.55 70.59 5.83 o -2 3 1 5759.25 6260.08 82.84 o -1 3 1 62029.29 62720.71 910.97 o 0 3 1 287.22 312.41 7.88 o 1 3 1 30141.74 29844.27 436.67 o 2 3 1 1354.14 1507.19 29.17 o 3 3 1 231.24 200.69 11.08 o 4 3 1 5437.05 5462.59 91.01 o 5 3 1 1733.30 2047.70 43.17 o 6 3 1 3649.26 3661.36 69.13 o 7 3 1 54.13 72.63 14.29 o 8 3 1 1.47 5.83 12.54 o 9 3 1 6131.63 6145.15 115.51 o 10 3 1 80.66 70.59 19.84 o 11 3 1 1001.40 913.01 37.63 o 12 3 1 348.75 331.07 28.88 o 13 3 1 38.32 -16.33 28.59 o -14 4 1 361.14 294.03 41.13 o -13 4 1 6.01 -5.54 23.63 o -12 4 1 1.57 2.92 21.59 o -11 4 1 34.65 25.09 19.25 o -10 4 1 50.58 34.71 17.21 o -9 4 1 774.37 770.95 31.50 o -8 4 1 2341.17 2377.03 55.13 o -7 4 1 77.98 105.01 12.25 o -6 4 1 2213.28 2232.06 39.67 o -5 4 1 24085.56 25313.94 327.57 o -4 4 1 545.92 543.43 14.29 o -3 4 1 12579.63 12252.39 160.14 o -2 4 1 7192.56 7137.79 94.51 o -1 4 1 26.61 27.42 7.00 o 0 4 1 46011.02 45127.08 569.10 o 1 4 1 20943.53 21108.56 311.53 o 2 4 1 11203.27 11586.45 175.89 o 3 4 1 17425.89 18263.65 274.49 o 4 4 1 3352.86 3524.27 63.30 o 5 4 1 2.31 14.29 11.08 o 6 4 1 877.65 861.96 26.84 o 7 4 1 369.61 340.70 19.84 o 8 4 1 181.29 207.69 23.04 o 9 4 1 0.39 -7.29 16.63 o 10 4 1 436.03 448.34 28.00 o 11 4 1 24.58 37.05 20.42 o 12 4 1 40.61 73.22 23.63 o 13 4 1 644.95 660.11 38.80 o -14 5 1 216.53 268.65 41.13 o -13 5 1 0.00 12.54 23.92 o -12 5 1 1407.16 1490.27 51.05 o -11 5 1 302.76 240.36 24.79 o -10 5 1 1468.34 1458.19 45.21 o -9 5 1 473.40 444.25 26.25 o -8 5 1 75.71 54.26 16.33 o -7 5 1 95.80 123.10 16.33 o -6 5 1 89.21 121.64 11.38 o -5 5 1 268.74 321.74 12.25 o -4 5 1 847.74 739.74 16.63 o -3 5 1 4.68 4.38 6.13 o -2 5 1 2672.12 2651.51 46.96 o -1 5 1 1699.23 1678.42 32.38 o 0 5 1 4186.52 4240.96 58.92 o 1 5 1 2314.00 2415.82 42.88 o 2 5 1 60388.29 59183.61 864.29 o 3 5 1 6223.71 6156.24 100.05 o 4 5 1 8351.89 7966.50 128.35 o 5 5 1 0.80 -0.58 14.00 o 6 5 1 888.96 754.03 25.38 o 7 5 1 2231.28 2214.55 65.34 o 8 5 1 985.95 925.26 42.00 o 9 5 1 1754.29 1726.26 48.71 o 10 5 1 179.41 221.11 22.75 o 11 5 1 8.79 7.58 20.42 o 12 5 1 284.79 253.19 28.00 o 13 5 1 0.33 46.96 30.92 o -13 6 1 1.32 -31.21 31.21 o -12 6 1 241.01 208.85 27.13 o -11 6 1 523.68 511.05 30.92 o -10 6 1 1795.33 1903.31 53.67 o -9 6 1 34.17 11.67 16.63 o -8 6 1 18.82 6.42 15.75 o -7 6 1 700.48 662.15 26.54 o -6 6 1 2632.15 2732.31 57.17 o -5 6 1 9583.28 9987.95 136.22 o -4 6 1 821.73 892.01 18.96 o -3 6 1 1805.60 1720.71 34.71 o -2 6 1 2996.11 3024.01 53.67 o -1 6 1 941.79 903.97 22.17 o 0 6 1 14453.57 13618.69 177.06 o 1 6 1 2427.43 2554.96 46.09 o 2 6 1 15004.05 14496.70 220.23 o 3 6 1 1052.37 971.06 24.79 o 4 6 1 46.68 57.46 11.08 o 5 6 1 61.92 44.92 11.96 o 6 6 1 1001.25 1001.39 29.75 o 7 6 1 481.40 500.55 30.34 o 8 6 1 4161.60 3876.34 100.34 o 9 6 1 88.22 56.30 18.09 o 10 6 1 4141.69 3943.73 87.22 o 11 6 1 143.78 133.60 23.92 o 12 6 1 284.98 186.98 27.42 o 13 6 1 151.67 174.73 31.50 o -13 7 1 18.00 35.30 31.79 o -12 7 1 864.17 899.88 52.51 o -11 7 1 253.19 186.10 31.21 o -10 7 1 3760.08 3641.82 81.67 o -9 7 1 232.50 193.10 21.88 o -8 7 1 43.85 40.25 17.21 o -7 7 1 451.40 467.30 23.92 o -6 7 1 7335.32 7722.35 131.26 o -5 7 1 68.60 81.67 13.71 o -4 7 1 19616.32 19482.65 254.07 o -3 7 1 1299.58 1313.80 29.75 o -2 7 1 15162.69 15610.68 237.44 o -1 7 1 7340.71 7309.60 116.39 o 0 7 1 8505.62 8926.47 119.60 o 1 7 1 701.04 650.77 19.54 o 2 7 1 1965.04 1893.40 38.80 o 3 7 1 366.12 372.20 16.33 o 4 7 1 12005.30 12228.76 192.23 o 5 7 1 852.07 913.88 27.71 o 6 7 1 916.10 947.14 40.25 o 7 7 1 25.01 25.96 19.25 o 8 7 1 374.21 438.42 32.96 o 9 7 1 1861.69 1700.88 50.17 o 10 7 1 166.85 175.89 23.92 o 11 7 1 100.47 61.84 23.04 o 12 7 1 455.72 459.42 42.00 o 13 7 1 50.02 29.17 33.55 o -13 8 1 1.29 -9.92 32.38 o -12 8 1 119.65 98.01 31.50 o -11 8 1 1.53 -2.92 25.96 o -10 8 1 1357.95 1433.68 60.67 o -9 8 1 496.25 492.67 36.46 o -8 8 1 3026.00 2864.45 83.72 o -7 8 1 21.14 12.25 16.04 o -6 8 1 3062.55 3076.22 63.30 o -5 8 1 32.04 47.25 13.13 o -4 8 1 494.18 495.88 14.88 o -3 8 1 9.08 -4.67 7.88 o -2 8 1 80.37 36.75 11.08 o -1 8 1 372.13 367.83 16.33 o 0 8 1 3539.76 3051.14 46.67 o 1 8 1 12.15 9.63 10.21 o 2 8 1 1059.53 996.72 26.54 o 3 8 1 498.52 552.47 20.42 o 4 8 1 132.26 121.05 13.71 o 5 8 1 3962.15 4089.28 76.13 o 6 8 1 2897.55 2729.69 76.42 o 7 8 1 222.91 209.44 25.38 o 8 8 1 4451.55 4497.66 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