#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013553.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_2013553_Fobs loop_ _publ_author_name 'Nielson, Alastair J.' 'Shen, Chaohong' 'Waters, Joyce M.' _publ_section_title ; A zirconium zwitterion containing a caged amine H atom ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m494 _journal_page_last m496 _journal_volume 59 _journal_year 2003 _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 104.134 _cell_angle_gamma 90.000 _cell_length_a 11.3902 _cell_length_b 13.9774 _cell_length_c 18.0502 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8388 _[local]_cod_data_source_file bm1541Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s230 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.81 _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 1 0 0 17548.15 16772.33 560.34 o 2 0 0 7809.72 8612.62 290.19 o 3 0 0 619.15 589.67 43.17 o 4 0 0 1370.22 1055.73 41.33 o 5 0 0 386.62 394.53 23.71 o 6 0 0 6652.91 6528.06 255.44 o 7 0 0 9546.55 10083.98 398.02 o 8 0 0 1751.08 1953.98 122.44 o 9 0 0 9366.11 8631.78 481.45 o 10 0 0 11.84 -0.77 26.91 o 11 0 0 165.64 194.65 37.56 o 12 0 0 92.77 84.89 28.75 o 13 0 0 412.30 430.44 49.56 o 1 1 0 1764.25 1761.55 82.57 o 2 1 0 185.70 201.23 9.78 o 3 1 0 32486.10 34761.17 870.85 o 4 1 0 719.04 764.77 24.00 o 5 1 0 306.83 361.72 14.71 o 6 1 0 1470.00 1433.52 41.62 o 7 1 0 956.74 913.15 37.46 o 9 1 0 44.27 42.30 18.10 o 10 1 0 337.92 287.09 27.01 o 11 1 0 133.02 87.79 23.04 o 12 1 0 34.60 35.62 21.59 o 13 1 0 2.64 12.97 18.10 o 0 2 0 20312.54 18470.10 616.58 o 1 2 0 3673.57 4117.13 106.18 o 2 2 0 1356.83 1603.49 78.02 o 3 2 0 8199.64 9162.21 232.40 o 4 2 0 22.82 11.32 6.10 o 5 2 0 2292.49 2319.18 63.11 o 6 2 0 4763.22 4983.33 145.87 o 7 2 0 532.09 626.64 26.72 o 8 2 0 3414.72 3628.99 121.77 o 9 2 0 1502.25 1413.67 67.76 o 10 2 0 364.22 313.32 28.26 o 11 2 0 1111.21 961.65 53.04 o 12 2 0 207.29 211.69 28.17 o 13 2 0 894.09 926.12 56.82 o 1 3 0 8667.42 8567.71 204.23 o 2 3 0 147.35 204.82 36.10 o 3 3 0 444.81 428.41 21.49 o 4 3 0 13.68 8.81 5.61 o 5 3 0 584.11 693.91 26.81 o 6 3 0 208.97 201.43 18.49 o 7 3 0 207.10 229.11 16.36 o 8 3 0 80.22 77.73 13.74 o 9 3 0 508.57 476.42 33.78 o 10 3 0 940.71 862.82 48.49 o 11 3 0 64.62 44.82 18.49 o 12 3 0 578.51 573.21 41.52 o 0 4 0 292.57 354.94 18.00 o 1 4 0 23025.24 21943.74 455.22 o 2 4 0 457.36 413.89 14.13 o 3 4 0 700.54 821.78 29.52 o 4 4 0 2080.03 2366.90 73.08 o 5 4 0 9252.85 10151.64 337.23 o 6 4 0 338.64 337.52 18.68 o 7 4 0 326.52 338.20 20.33 o 8 4 0 1288.64 1521.21 52.85 o 9 4 0 140.39 107.54 15.20 o 10 4 0 7.38 10.74 15.20 o 11 4 0 175.91 203.46 25.07 o 12 4 0 70.58 78.98 21.49 o 1 5 0 3567.02 3087.34 67.47 o 2 5 0 1.53 0.48 6.00 o 3 5 0 460.55 552.69 22.46 o 4 5 0 191.02 193.49 13.36 o 5 5 0 1.02 -1.84 13.36 o 6 5 0 173.06 223.69 17.13 o 7 5 0 702.56 770.77 32.14 o 8 5 0 475.75 546.01 26.72 o 9 5 0 271.47 253.21 18.87 o 10 5 0 25.18 17.23 18.10 o 11 5 0 142.51 148.00 31.07 o 12 5 0 115.02 136.48 26.04 o 0 6 0 8343.71 6889.49 266.38 o 1 6 0 1713.54 1739.19 40.07 o 2 6 0 799.45 840.65 21.88 o 3 6 0 5387.00 5133.85 148.00 o 4 6 0 238.35 257.67 13.36 o 5 6 0 3910.72 4406.34 132.12 o 6 6 0 4543.31 4848.11 163.29 o 7 6 0 2211.86 2465.05 79.27 o 8 6 0 1246.01 1390.44 50.14 o 9 6 0 1020.12 1088.35 42.01 o 10 6 0 703.60 730.41 32.91 o 11 6 0 247.95 224.56 26.52 o 12 6 0 908.53 999.98 69.98 o 1 7 0 37.38 4.74 12.78 o 2 7 0 8228.11 7889.86 167.07 o 3 7 0 65.50 105.41 8.91 o 4 7 0 1198.06 1302.94 44.82 o 5 7 0 519.67 536.14 24.68 o 6 7 0 246.59 209.75 17.62 o 7 7 0 0.06 -11.03 22.94 o 8 7 0 189.54 172.00 26.81 o 9 7 0 1050.68 1196.95 60.79 o 10 7 0 109.12 95.15 16.65 o 11 7 0 216.82 211.59 40.36 o 0 8 0 12108.62 12176.27 411.37 o 1 8 0 14564.87 13692.84 326.58 o 2 8 0 3157.23 3377.52 74.53 o 3 8 0 1264.68 1303.23 32.14 o 4 8 0 2960.74 3339.77 90.12 o 5 8 0 129.56 146.45 14.13 o 6 8 0 5949.80 6617.50 196.20 o 7 8 0 1219.95 1256.19 46.56 o 8 8 0 2622.40 2709.45 87.60 o 9 8 0 379.30 412.24 24.97 o 10 8 0 280.62 299.67 21.88 o 11 8 0 1.21 35.52 21.00 o 1 9 0 145.86 104.92 9.20 o 2 9 0 512.53 480.29 15.68 o 3 9 0 192.45 156.13 11.52 o 4 9 0 1337.90 1429.35 37.46 o 5 9 0 125.30 119.15 14.33 o 6 9 0 0.03 4.45 12.49 o 7 9 0 1.24 -5.81 10.65 o 8 9 0 26.32 12.00 13.84 o 9 9 0 0.21 -7.16 12.97 o 10 9 0 44.12 47.72 14.13 o 11 9 0 0.10 -11.23 29.23 o 0 10 0 5735.59 5661.47 196.78 o 1 10 0 17.73 21.78 7.84 o 2 10 0 2301.62 2309.98 66.50 o 3 10 0 27.74 28.94 8.13 o 4 10 0 200.09 173.07 12.78 o 5 10 0 623.60 677.27 29.52 o 6 10 0 53.76 59.82 12.87 o 7 10 0 843.95 823.04 36.20 o 8 10 0 764.30 824.20 36.01 o 9 10 0 1188.35 1327.14 50.91 o 10 10 0 77.29 65.63 15.39 o 1 11 0 136.05 110.73 10.45 o 2 11 0 0.06 3.87 9.58 o 3 11 0 1352.11 1411.93 37.56 o 4 11 0 870.89 923.61 30.39 o 5 11 0 497.72 470.13 20.52 o 6 11 0 184.55 119.25 15.10 o 7 11 0 16.16 17.91 13.45 o 8 11 0 13.04 4.94 22.94 o 9 11 0 8.88 12.97 15.97 o 0 12 0 277.99 205.69 18.29 o 1 12 0 756.73 845.78 33.20 o 2 12 0 15.32 -1.55 11.03 o 3 12 0 1416.07 1444.45 56.24 o 4 12 0 147.19 165.61 18.49 o 5 12 0 8.66 -9.58 14.91 o 6 12 0 654.35 654.52 36.68 o 7 12 0 346.50 350.68 27.78 o 8 12 0 343.34 331.71 29.52 o 9 12 0 441.61 404.99 32.14 o 1 13 0 31.56 21.78 23.62 o 3 13 0 90.28 58.56 44.91 o 4 13 0 22.17 23.42 19.65 o 5 13 0 25.92 25.94 16.55 o 6 13 0 30.86 0.48 17.04 o 7 13 0 98.25 80.44 18.10 o 8 13 0 34.20 18.39 17.81 o 0 14 0 1207.92 1169.46 84.21 o 1 14 0 2774.62 2481.50 118.48 o 2 14 0 687.97 613.00 34.65 o 3 14 0 1109.20 1103.93 65.63 o 4 14 0 516.45 452.80 39.40 o 5 14 0 414.09 412.15 37.46 o 6 14 0 85.57 85.28 23.42 o 7 14 0 420.50 344.49 54.20 o 1 15 0 96.51 88.86 22.46 o 2 15 0 12.34 26.81 20.91 o 3 15 0 94.48 86.34 23.04 o 0 16 0 685.10 603.41 57.79 o 1 16 0 618.91 618.90 41.33 o 2 16 0 379.23 406.82 47.04 o 3 16 0 76.83 110.15 31.07 o -13 1 1 179.23 155.35 25.46 o -12 1 1 348.80 351.75 32.43 o -11 1 1 621.07 558.50 59.43 o -10 1 1 1859.30 1893.38 86.82 o -9 1 1 2750.56 2670.44 114.89 o -8 1 1 1066.24 1117.39 54.20 o -7 1 1 6229.32 6103.33 179.46 o -6 1 1 1427.39 1521.79 43.65 o -5 1 1 11383.88 12247.51 291.64 o -4 1 1 7657.35 7934.87 190.01 o -3 1 1 22909.20 23772.85 560.73 o -2 1 1 964.15 1101.61 58.46 o -1 1 1 20856.99 20479.73 513.78 o 0 1 1 14374.29 13275.27 1459.07 o 1 1 1 10417.59 10606.67 340.04 o 2 1 1 5733.99 5843.06 172.78 o 3 1 1 1053.99 1037.63 63.69 o 4 1 1 172.35 163.19 10.74 o 5 1 1 8233.63 8425.03 231.14 o 6 1 1 850.62 755.57 27.10 o 7 1 1 1857.91 1883.32 66.98 o 8 1 1 7825.53 7345.97 290.38 o 9 1 1 1513.69 1379.02 67.27 o 10 1 1 41.68 14.13 17.91 o 11 1 1 770.02 726.34 44.72 o 12 1 1 967.00 924.19 55.46 o -13 2 1 1.02 -8.61 18.49 o -12 2 1 157.92 123.22 25.55 o -11 2 1 1.83 -10.26 27.10 o -10 2 1 135.44 119.15 21.29 o -9 2 1 26.27 7.84 12.68 o -8 2 1 700.13 802.23 31.75 o -7 2 1 56.96 44.53 10.45 o -6 2 1 1.24 12.00 8.71 o -5 2 1 473.93 374.59 17.52 o -4 2 1 878.59 841.33 30.10 o -3 2 1 6314.32 7249.37 288.35 o -2 2 1 6982.11 6697.26 200.75 o -1 2 1 2109.81 2105.46 73.47 o 0 2 1 74.13 80.24 6.97 o 1 2 1 13304.26 14592.44 415.44 o 2 2 1 23727.78 25675.04 728.66 o 3 2 1 6002.66 6074.01 229.98 o 4 2 1 147.46 220.01 11.71 o 5 2 1 5254.46 5495.66 142.29 o 6 2 1 1845.06 1929.29 58.37 o 7 2 1 1182.37 1309.72 49.95 o 8 2 1 443.24 481.07 26.72 o 9 2 1 3710.23 3575.37 148.97 o 10 2 1 62.91 53.82 17.81 o 11 2 1 400.95 390.27 31.85 o 12 2 1 154.55 143.93 24.00 o -13 3 1 40.16 27.78 39.10 o -12 3 1 193.02 164.36 25.46 o -11 3 1 135.65 116.64 27.97 o -10 3 1 381.58 351.17 30.39 o -9 3 1 1594.95 1854.86 73.85 o -8 3 1 1562.41 1700.18 57.30 o -7 3 1 1318.28 1480.75 50.43 o -6 3 1 2974.94 2883.20 88.76 o -5 3 1 284.52 318.65 16.55 o -4 3 1 4969.15 5418.91 179.65 o -3 3 1 2775.55 2446.66 123.02 o -2 3 1 569.37 600.90 19.55 o -1 3 1 4299.89 3957.42 129.80 o 0 3 1 16982.81 16723.74 415.15 o 1 3 1 485.24 447.96 25.17 o 2 3 1 3587.91 4341.30 127.67 o 3 3 1 134.87 92.34 9.78 o 4 3 1 426.27 347.20 15.29 o 5 3 1 3143.50 3683.10 97.57 o 6 3 1 10951.58 11484.68 331.52 o 7 3 1 2508.92 2811.67 96.41 o 8 3 1 2835.31 2781.66 96.31 o 9 3 1 62.57 70.66 20.52 o 10 3 1 150.48 156.42 22.17 o 11 3 1 566.31 565.95 38.33 o 12 3 1 12.75 48.88 19.75 o -12 4 1 3.33 23.33 26.52 o -11 4 1 2.12 -7.45 14.91 o -10 4 1 90.40 101.83 18.20 o -9 4 1 1037.71 1150.20 43.56 o -8 4 1 154.04 149.64 15.58 o -7 4 1 506.81 516.49 24.10 o -6 4 1 2271.26 2140.98 68.34 o -5 4 1 3307.22 3140.77 165.71 o -4 4 1 4739.07 4883.44 144.03 o -3 4 1 268.14 311.00 15.78 o -2 4 1 3015.11 2888.62 71.72 o -1 4 1 196.03 132.90 7.16 o 0 4 1 6757.11 7117.54 170.74 o 1 4 1 915.66 1091.06 29.81 o 2 4 1 2563.46 2557.49 77.53 o 3 4 1 7523.34 7501.13 217.50 o 4 4 1 3636.49 3684.46 110.34 o 5 4 1 254.20 293.19 15.29 o 6 4 1 122.50 121.77 13.55 o 7 4 1 6.79 21.39 17.04 o 8 4 1 80.00 63.21 14.62 o 9 4 1 233.11 233.76 20.81 o 10 4 1 180.16 176.94 24.68 o 11 4 1 56.92 29.13 18.58 o 12 4 1 19.68 -6.49 16.45 o -12 5 1 81.13 51.49 28.65 o -11 5 1 9.15 7.16 15.39 o -10 5 1 29.93 32.52 15.10 o -9 5 1 3276.93 3635.38 113.15 o -8 5 1 840.36 959.71 37.65 o -7 5 1 2037.02 1968.21 64.56 o -6 5 1 854.92 977.91 36.30 o -5 5 1 41.94 42.78 10.94 o -4 5 1 5228.63 5433.23 235.60 o -3 5 1 2897.97 3150.74 78.40 o -2 5 1 6549.86 5871.61 182.94 o -1 5 1 91.06 77.05 6.29 o 0 5 1 42269.40 39899.86 938.90 o 1 5 1 1.25 6.10 6.78 o 2 5 1 10246.28 10932.96 277.60 o 3 5 1 1.04 4.45 7.55 o 4 5 1 116.65 208.69 14.62 o 5 5 1 1951.31 1980.40 55.56 o 6 5 1 373.61 425.41 21.97 o 7 5 1 4662.80 5029.41 150.90 o 8 5 1 354.04 358.04 21.97 o 9 5 1 26.11 2.52 13.36 o 10 5 1 11.26 14.81 18.87 o 11 5 1 19.49 8.52 23.13 o 12 5 1 213.33 190.01 25.75 o -12 6 1 139.94 106.38 24.68 o -11 6 1 441.12 450.58 31.17 o -10 6 1 259.40 250.99 20.71 o -9 6 1 34.73 9.58 14.42 o -8 6 1 332.23 341.39 22.17 o -7 6 1 94.77 61.66 12.68 o -6 6 1 2015.83 2290.43 73.47 o -5 6 1 161.79 136.09 14.81 o -4 6 1 362.23 375.27 15.87 o -3 6 1 482.61 410.41 15.00 o -2 6 1 3021.41 3130.99 68.72 o -1 6 1 634.34 495.87 14.71 o 0 6 1 1496.64 1475.04 39.30 o 1 6 1 2030.38 2005.47 45.49 o 2 6 1 9.96 3.77 6.10 o 3 6 1 2107.10 2179.99 68.24 o 4 6 1 3818.45 4212.37 126.03 o 5 6 1 1446.56 1535.73 51.69 o 6 6 1 272.56 329.49 19.94 o 7 6 1 1135.37 1186.21 46.17 o 8 6 1 1530.07 1621.30 56.82 o 9 6 1 92.35 101.25 17.71 o 10 6 1 20.60 3.19 16.36 o 11 6 1 2.12 -11.13 18.78 o 12 6 1 206.52 143.64 23.71 o -12 7 1 108.91 75.98 29.43 o -11 7 1 383.20 437.99 31.26 o -10 7 1 1371.34 1458.30 53.82 o -9 7 1 2354.24 2446.37 80.53 o -8 7 1 8257.16 8794.30 257.86 o -7 7 1 2725.04 3019.29 99.79 o -6 7 1 2765.64 3023.35 94.28 o -5 7 1 318.39 282.44 17.52 o -4 7 1 2423.57 2725.13 74.24 o -3 7 1 1213.76 1290.26 50.33 o -2 7 1 232.51 170.26 9.00 o -1 7 1 7271.64 7164.00 173.07 o 0 7 1 6907.55 6637.93 160.58 o 1 7 1 15946.87 16290.40 339.94 o 2 7 1 6784.52 7192.36 152.64 o 3 7 1 2719.94 2722.52 77.14 o 4 7 1 143.90 137.35 11.23 o 5 7 1 2260.88 2545.29 88.47 o 6 7 1 2386.38 2637.34 83.63 o 7 7 1 1602.45 1757.49 60.30 o 8 7 1 3397.79 3824.52 118.77 o 9 7 1 2434.44 2767.82 89.92 o 10 7 1 1534.64 1524.60 61.85 o 11 7 1 1791.45 1879.93 90.89 o -11 8 1 582.93 680.46 39.88 o -10 8 1 345.17 380.59 24.20 o -9 8 1 62.18 66.40 15.29 o -8 8 1 373.85 356.49 27.78 o -7 8 1 0.03 -5.52 23.04 o -6 8 1 25.76 9.10 19.75 o -5 8 1 404.71 385.43 21.29 o -4 8 1 118.06 160.19 13.74 o -3 8 1 109.91 84.21 8.23 o -2 8 1 1545.45 1561.96 37.27 o -1 8 1 27.94 13.94 8.52 o 0 8 1 834.71 836.30 25.46 o 1 8 1 85.96 85.37 9.20 o 2 8 1 81.40 112.38 8.42 o 3 8 1 2137.12 1981.95 46.07 o 4 8 1 1121.32 1095.61 55.27 o 5 8 1 651.27 690.14 29.52 o 6 8 1 0.62 -13.26 19.55 o 7 8 1 14.16 11.32 11.42 o 8 8 1 1011.53 1188.05 52.66 o 9 8 1 567.33 626.26 30.30 o 10 8 1 5.34 4.26 13.26 o 11 8 1 0.54 -4.65 17.04 o -11 9 1 9.81 14.91 13.16 o -10 9 1 0.86 4.16 15.00 o -9 9 1 1841.23 1946.23 67.47 o -8 9 1 2359.72 2451.88 80.63 o -7 9 1 1423.73 1497.98 53.33 o -6 9 1 1118.01 1168.49 43.65 o -5 9 1 1314.35 1391.31 48.49 o -4 9 1 124.74 124.96 10.45 o -3 9 1 3768.35 3715.04 86.15 o -2 9 1 522.36 507.97 16.26 o -1 9 1 1122.54 965.32 28.84 o 0 9 1 1354.81 1257.84 35.62 o 1 9 1 7817.29 7256.15 175.87 o 2 9 1 20.91 7.07 6.68 o 3 9 1 1121.63 1160.46 31.46 o 4 9 1 0.89 -1.16 11.03 o 5 9 1 693.54 767.67 32.62 o 6 9 1 109.44 105.60 14.91 o 7 9 1 607.29 666.62 30.39 o 8 9 1 5.59 10.16 14.04 o 9 9 1 366.56 356.20 23.23 o 10 9 1 432.67 552.69 33.88 o -10 10 1 176.37 226.11 20.52 o -9 10 1 11.77 5.32 14.81 o -8 10 1 38.51 25.94 13.45 o -7 10 1 76.33 35.43 14.62 o -6 10 1 86.76 74.05 13.45 o -5 10 1 440.65 393.37 18.29 o -4 10 1 13.83 29.04 12.97 o -3 10 1 14.43 13.84 8.52 o -2 10 1 19.36 22.36 17.04 o -1 10 1 6.23 9.97 8.91 o 0 10 1 121.26 95.34 10.65 o 1 10 1 0.89 15.97 9.00 o 2 10 1 111.98 133.96 19.55 o 3 10 1 243.54 249.44 13.07 o 4 10 1 17.13 12.58 9.29 o 5 10 1 286.31 269.18 19.75 o 6 10 1 356.67 320.19 20.81 o 7 10 1 54.57 61.46 14.23 o 8 10 1 3.75 7.94 14.91 o 9 10 1 0.58 2.61 14.62 o 10 10 1 39.46 15.87 14.42 o -9 11 1 494.71 608.93 32.04 o -8 11 1 72.41 26.52 14.42 o -7 11 1 1347.50 1372.44 50.72 o -6 11 1 2.81 1.45 9.39 o -5 11 1 22.48 5.61 9.29 o -4 11 1 134.57 146.45 12.87 o -3 11 1 542.16 512.33 18.49 o -2 11 1 96.31 76.37 11.32 o -1 11 1 1928.74 1891.93 54.79 o 0 11 1 615.64 563.05 20.81 o 1 11 1 575.07 525.49 19.75 o 2 11 1 818.59 774.35 27.78 o 3 11 1 272.99 230.47 12.78 o 4 11 1 78.13 94.47 12.29 o 5 11 1 1624.14 1681.60 69.50 o 6 11 1 811.97 785.77 33.59 o 7 11 1 764.70 841.43 35.62 o 8 11 1 1145.19 1179.05 55.66 o 9 11 1 394.29 396.95 29.43 o -9 12 1 344.78 358.72 23.71 o -8 12 1 18.66 0.10 14.71 o -7 12 1 254.37 265.12 18.39 o -6 12 1 16.25 -2.03 12.10 o -5 12 1 10.97 4.07 11.62 o -4 12 1 83.64 49.85 10.74 o -3 12 1 179.01 160.00 18.20 o 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