#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221332.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_2221332_Fobs loop_ _publ_author_name 'Luo, Jun' 'Zhang, Xin-Rong' 'Qiu, Li-Juan' 'Liu, Bao-Shu' 'Zhang, Zhi-Yan' _publ_section_title ; Bis(2,2':6',2''-terpyridine)cobalt(II) bis(tricyanomethanide) ; _journal_coeditor_code DN2438 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m455 _journal_page_last m456 _journal_volume 65 _journal_year 2009 _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 91.163 _cell_angle_gamma 90.000 _cell_length_a 9.0417 _cell_length_b 9.1666 _cell_length_c 40.3397 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file dn2438Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 268.59 _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 26712.27 28047.79 499.48 o 4 0 0 6846.19 6509.82 167.34 o 6 0 0 4300.21 4135.51 148.09 o 8 0 0 2154.15 1850.67 208.53 o 10 0 0 865.49 619.75 217.19 o 1 1 0 258.25 251.74 42.42 o 2 1 0 15896.87 16511.83 385.93 o 3 1 0 18288.22 19083.13 264.86 o 4 1 0 0.03 31.17 29.65 o 5 1 0 5.72 25.89 66.21 o 6 1 0 25.74 -11.93 41.43 o 7 1 0 434.28 415.32 56.38 o 8 1 0 0.41 32.27 90.43 o 9 1 0 203.24 270.47 117.97 o 10 1 0 9.88 114.26 129.83 o 0 2 0 8706.95 8933.27 260.04 o 1 2 0 25982.24 26712.08 438.48 o 2 2 0 863.75 814.04 30.39 o 3 2 0 8.56 20.16 26.37 o 4 2 0 2994.96 2874.59 76.99 o 5 2 0 576.16 740.54 87.36 o 6 2 0 1095.66 1085.17 76.91 o 7 2 0 7.60 14.50 59.18 o 8 2 0 1010.98 1140.56 134.08 o 9 2 0 83.08 92.86 113.47 o 10 2 0 285.57 36.22 142.08 o 1 3 0 11619.29 11462.91 195.05 o 2 3 0 25.92 65.91 22.87 o 3 3 0 1485.13 1344.90 80.48 o 4 3 0 1455.54 1483.73 60.76 o 5 3 0 4511.11 4282.63 132.10 o 6 3 0 51.91 113.34 64.68 o 7 3 0 1563.82 1552.81 99.55 o 8 3 0 29.58 -17.13 97.49 o 9 3 0 106.95 88.58 125.81 o 10 3 0 21.50 25.40 144.86 o 0 4 0 519.28 636.69 65.93 o 1 4 0 580.79 735.01 56.39 o 2 4 0 163.17 250.50 106.45 o 3 4 0 309.89 384.14 50.25 o 4 4 0 120.72 255.85 64.32 o 5 4 0 1.67 -59.18 39.46 o 6 4 0 0.78 -24.19 39.18 o 7 4 0 18.55 -42.52 50.27 o 8 4 0 504.69 545.13 99.63 o 9 4 0 10.07 -49.71 103.97 o 10 4 0 51.05 21.07 177.21 o 1 5 0 854.98 776.43 76.36 o 2 5 0 1413.63 1492.84 190.85 o 3 5 0 2504.06 2478.83 81.18 o 4 5 0 29.08 99.41 75.21 o 5 5 0 380.74 310.37 57.45 o 6 5 0 9.64 36.45 58.83 o 7 5 0 214.51 298.16 69.08 o 8 5 0 9.66 -4.71 92.42 o 9 5 0 1.80 42.57 100.63 o 0 6 0 2322.55 2348.37 103.50 o 1 6 0 174.17 201.66 68.12 o 2 6 0 3046.48 3238.08 178.24 o 3 6 0 291.37 280.17 44.03 o 4 6 0 1181.17 1143.36 99.13 o 5 6 0 15.67 81.93 144.05 o 6 6 0 199.75 245.68 75.13 o 7 6 0 16.58 110.01 66.88 o 8 6 0 132.89 211.82 97.78 o 1 7 0 859.97 879.47 89.62 o 2 7 0 13.87 -11.44 33.99 o 3 7 0 53.12 81.71 44.26 o 4 7 0 37.82 87.88 57.52 o 5 7 0 9.84 9.72 56.34 o 6 7 0 73.77 38.93 66.70 o 7 7 0 36.70 12.43 67.38 o 8 7 0 0.06 10.51 74.22 o 0 8 0 3.10 -57.88 46.54 o 1 8 0 978.83 864.71 60.60 o 2 8 0 331.09 354.80 48.63 o 3 8 0 54.28 131.55 59.11 o 4 8 0 726.53 773.12 189.44 o 5 8 0 43.93 23.00 74.29 o 6 8 0 181.96 263.43 79.70 o 7 8 0 0.53 77.91 83.66 o 1 9 0 23.70 71.31 44.76 o 2 9 0 108.30 92.14 52.61 o 3 9 0 143.08 174.96 60.39 o 4 9 0 34.15 71.87 78.77 o 5 9 0 101.74 71.59 71.81 o 6 9 0 0.41 -58.05 69.28 o 0 10 0 308.73 388.69 77.58 o 1 10 0 0.02 106.44 60.46 o 2 10 0 0.44 40.44 60.11 o 3 10 0 8.79 57.03 63.85 o 4 10 0 21.80 71.46 67.58 o -9 0 1 1035.59 969.72 195.42 o -7 0 1 11.67 26.07 106.03 o -5 0 1 1207.19 1128.54 74.29 o -3 0 1 102.10 34.44 26.20 o -1 0 1 13904.42 14175.93 384.32 o 1 0 1 19690.65 20297.74 356.51 o 3 0 1 6.30 25.57 38.11 o 5 0 1 1456.01 1338.22 82.06 o 7 0 1 363.00 472.41 79.07 o 9 0 1 1938.90 1967.58 240.72 o -10 1 1 12.02 -23.36 133.23 o -9 1 1 655.63 513.14 119.45 o -8 1 1 4.08 -8.15 89.39 o -7 1 1 587.41 639.09 99.95 o -6 1 1 422.50 488.10 49.20 o -5 1 1 688.37 653.32 48.61 o -4 1 1 220.55 225.72 35.08 o -3 1 1 3215.66 3144.04 131.36 o -2 1 1 2287.58 2331.03 51.30 o -1 1 1 13087.84 13962.39 214.43 o 0 1 1 4701.91 4878.26 81.55 o 1 1 1 8836.22 9050.77 130.96 o 2 1 1 18325.65 19230.41 255.70 o 3 1 1 23797.64 24265.65 632.72 o 4 1 1 2268.93 2274.31 101.70 o 5 1 1 352.05 369.46 52.17 o 6 1 1 50.86 63.02 40.82 o 7 1 1 277.37 288.10 51.90 o 8 1 1 4.36 30.07 89.85 o 9 1 1 559.93 599.36 228.92 o 10 1 1 6.62 23.77 134.27 o -10 2 1 66.08 97.70 134.54 o -9 2 1 198.94 -9.85 123.01 o -8 2 1 621.89 623.95 113.52 o -7 2 1 32.18 179.73 89.64 o -6 2 1 1770.55 1650.32 131.78 o -5 2 1 6275.78 5846.42 213.22 o -4 2 1 14609.06 14779.90 231.91 o -3 2 1 10175.43 10180.20 158.74 o -2 2 1 3993.22 3906.12 215.65 o -1 2 1 5363.08 5618.21 104.45 o 0 2 1 672.37 697.36 35.55 o 1 2 1 16827.88 17252.38 267.13 o 2 2 1 4419.82 4427.44 84.67 o 3 2 1 3649.94 3987.28 100.53 o 4 2 1 2192.18 2149.51 65.03 o 5 2 1 463.46 500.45 65.68 o 6 2 1 1754.37 1691.82 92.43 o 7 2 1 766.76 780.95 77.83 o 8 2 1 4.03 -19.01 93.05 o 9 2 1 218.58 343.51 122.89 o 10 2 1 155.00 98.17 136.03 o -10 3 1 70.41 134.52 149.97 o -9 3 1 55.08 56.17 118.36 o -8 3 1 363.42 344.82 127.95 o -7 3 1 176.78 251.35 71.09 o -6 3 1 2469.52 2284.20 104.81 o -5 3 1 8.99 18.31 33.92 o -4 3 1 1924.40 1754.44 110.08 o -3 3 1 315.25 370.32 34.80 o -2 3 1 2702.60 2694.94 70.37 o 0 3 1 7242.59 7595.92 172.99 o 1 3 1 469.19 492.87 70.53 o 2 3 1 990.12 857.37 98.86 o 3 3 1 210.43 246.41 27.03 o 4 3 1 181.85 213.39 33.18 o 5 3 1 49.61 24.49 51.52 o 6 3 1 572.95 583.88 70.08 o 7 3 1 501.31 599.22 80.00 o 8 3 1 517.73 371.04 109.53 o 9 3 1 44.49 10.83 120.91 o 10 3 1 18.31 129.65 164.66 o -10 4 1 2.61 66.76 174.50 o -9 4 1 14.45 79.47 127.57 o -8 4 1 94.60 123.92 84.63 o -7 4 1 127.07 137.77 65.62 o -6 4 1 1211.49 1240.71 90.99 o -5 4 1 256.74 209.67 48.97 o -4 4 1 621.31 523.44 43.54 o -3 4 1 129.09 162.65 33.30 o -2 4 1 3274.59 3238.60 192.31 o -1 4 1 884.84 852.41 54.88 o 0 4 1 2734.59 2724.47 76.10 o 1 4 1 2129.22 2132.85 121.44 o 2 4 1 9148.54 9317.79 174.96 o 3 4 1 1447.03 1504.82 80.15 o 4 4 1 635.26 571.41 45.64 o 5 4 1 106.21 173.74 41.61 o 6 4 1 3.28 18.40 42.19 o 7 4 1 92.50 88.66 54.07 o 8 4 1 396.83 402.99 101.89 o 9 4 1 197.29 137.16 112.66 o -9 5 1 141.28 233.30 106.53 o -8 5 1 39.69 96.13 71.42 o -7 5 1 67.04 91.42 108.10 o -6 5 1 104.23 59.40 57.61 o -5 5 1 67.30 54.44 60.26 o -4 5 1 332.74 353.57 45.14 o -3 5 1 539.79 501.97 46.00 o -2 5 1 6965.80 6947.47 150.23 o -1 5 1 3431.87 3604.12 159.92 o 0 5 1 415.83 364.58 37.47 o 1 5 1 718.05 662.56 186.49 o 2 5 1 2149.51 2010.50 71.31 o 3 5 1 3.52 48.19 32.41 o 4 5 1 121.91 216.38 56.33 o 5 5 1 156.58 115.11 48.96 o 6 5 1 570.33 597.00 76.51 o 7 5 1 9.13 67.63 72.68 o 8 5 1 134.31 228.15 83.74 o 9 5 1 45.54 77.25 103.35 o -8 6 1 86.74 39.91 143.78 o -7 6 1 201.62 184.96 72.49 o -6 6 1 10.29 -88.67 99.82 o -5 6 1 85.87 90.46 52.02 o -4 6 1 346.71 365.26 59.07 o -3 6 1 1033.83 1059.11 96.71 o -2 6 1 407.27 471.63 46.87 o -1 6 1 721.22 727.36 87.86 o 0 6 1 28.13 77.70 30.71 o 1 6 1 1169.26 1208.71 61.15 o 2 6 1 1858.79 1841.71 74.84 o 3 6 1 320.73 435.33 46.89 o 4 6 1 449.01 553.00 65.17 o 5 6 1 113.40 104.85 55.31 o 6 6 1 15.62 -35.24 56.70 o 7 6 1 326.18 208.05 156.20 o 8 6 1 13.69 -10.55 71.55 o -8 7 1 16.16 36.82 81.80 o -7 7 1 64.97 37.06 69.06 o -6 7 1 31.65 11.78 58.52 o -5 7 1 292.39 339.46 73.64 o -4 7 1 101.42 167.83 57.84 o -3 7 1 39.34 35.87 42.80 o -2 7 1 447.08 531.94 51.13 o -1 7 1 1585.75 1561.72 143.02 o 0 7 1 106.28 163.12 34.96 o 1 7 1 430.91 370.61 39.95 o 2 7 1 17.50 -1.61 33.43 o 3 7 1 395.84 361.47 58.69 o 4 7 1 1494.45 1474.48 115.38 o 5 7 1 68.19 44.76 64.96 o 6 7 1 46.61 33.46 67.81 o 7 7 1 475.77 447.40 85.19 o 8 7 1 82.12 110.58 81.97 o -7 8 1 132.80 67.92 80.36 o -6 8 1 150.99 168.62 109.59 o -5 8 1 43.02 88.48 64.40 o -4 8 1 1.37 51.33 56.35 o -3 8 1 204.99 277.50 61.41 o -2 8 1 259.28 234.39 48.27 o -1 8 1 55.53 162.78 40.04 o 0 8 1 0.35 -19.80 33.30 o 1 8 1 516.92 549.46 50.32 o 2 8 1 2.36 72.32 44.14 o 3 8 1 98.35 136.91 53.62 o 4 8 1 131.07 116.62 65.98 o 5 8 1 72.15 167.39 142.82 o 6 8 1 125.99 196.44 79.31 o 7 8 1 48.13 15.74 89.43 o -6 9 1 18.56 50.78 75.89 o -5 9 1 95.37 69.88 88.24 o -4 9 1 14.63 25.61 63.96 o -3 9 1 119.21 195.90 142.36 o -2 9 1 141.49 55.91 51.03 o -1 9 1 91.93 98.47 92.04 o 0 9 1 2.53 -60.27 58.15 o 1 9 1 18.12 106.77 45.18 o 2 9 1 2.10 31.20 50.68 o 3 9 1 285.41 352.77 85.56 o 4 9 1 51.67 119.85 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67.12 o -5 3 2 123.69 123.83 35.70 o -4 3 2 272.46 328.14 38.60 o -3 3 2 1949.61 2114.24 73.33 o -2 3 2 47.40 60.25 24.81 o -1 3 2 3127.57 3027.23 91.22 o 0 3 2 2.43 4.99 21.87 o 1 3 2 1606.49 1751.58 71.91 o 2 3 2 4850.12 4906.39 215.04 o 3 3 2 494.97 494.52 60.38 o 4 3 2 550.52 548.41 44.99 o 5 3 2 0.00 36.58 47.64 o 6 3 2 458.42 436.30 66.05 o 7 3 2 224.29 213.79 69.98 o 8 3 2 1.62 -19.03 97.59 o 9 3 2 1.58 97.97 140.68 o 10 3 2 83.17 40.88 145.92 o -10 4 2 70.87 -110.05 155.48 o -9 4 2 172.11 372.81 136.70 o -8 4 2 152.16 250.16 90.70 o -7 4 2 1881.19 1831.19 121.46 o -6 4 2 1082.07 1046.14 104.61 o -5 4 2 782.74 769.46 86.71 o -4 4 2 383.53 500.97 62.67 o -3 4 2 3968.00 3856.19 100.09 o -2 4 2 1565.94 1775.43 62.16 o -1 4 2 4998.13 4891.99 121.93 o 0 4 2 1047.44 1025.35 47.79 o 1 4 2 12190.28 11834.00 209.47 o 2 4 2 4769.17 4907.44 109.06 o 3 4 2 1048.11 1026.35 73.02 o 4 4 2 224.92 341.92 47.83 o 5 4 2 1409.70 1358.00 72.07 o 6 4 2 1549.14 1489.15 80.88 o 7 4 2 721.94 693.66 69.32 o 8 4 2 1.61 -28.15 78.00 o 9 4 2 115.05 88.27 122.42 o -9 5 2 18.77 231.25 93.26 o -8 5 2 37.08 148.78 75.02 o -7 5 2 23.27 -1.30 54.76 o -6 5 2 144.05 101.43 57.66 o -5 5 2 6.34 -60.59 40.39 o -4 5 2 372.63 364.98 45.30 o -3 5 2 102.70 114.19 37.80 o -2 5 2 4608.51 4197.78 273.54 o -1 5 2 173.04 206.22 53.01 o 0 5 2 4234.03 4285.26 109.27 o 1 5 2 786.47 747.86 55.99 o 2 5 2 410.76 449.73 111.47 o 3 5 2 3.48 3.24 32.98 o 4 5 2 454.52 540.89 221.90 o 5 5 2 3.62 28.31 48.56 o 6 5 2 116.23 75.25 57.57 o 7 5 2 108.87 77.48 66.53 o 8 5 2 576.44 647.18 99.41 o 9 5 2 53.42 181.23 109.48 o -8 6 2 4.01 -8.54 66.39 o -7 6 2 116.51 35.99 63.96 o -6 6 2 532.76 436.56 77.12 o -5 6 2 23.11 16.17 48.56 o -4 6 2 43.68 16.55 45.18 o -3 6 2 1049.45 971.68 61.33 o -2 6 2 56.33 79.74 35.66 o -1 6 2 153.50 171.99 42.47 o 0 6 2 92.87 95.08 34.49 o 1 6 2 231.49 247.39 53.55 o 2 6 2 85.00 132.23 36.91 o 3 6 2 587.88 663.72 52.68 o 4 6 2 185.34 279.83 57.00 o 5 6 2 265.90 137.62 57.38 o 6 6 2 314.53 358.26 71.66 o 7 6 2 90.27 85.90 87.13 o 8 6 2 0.08 58.46 87.32 o -8 7 2 216.72 130.32 85.84 o -7 7 2 6.19 -96.03 98.13 o -6 7 2 637.35 604.63 88.24 o -5 7 2 20.76 23.26 55.40 o -4 7 2 301.92 295.29 63.60 o -3 7 2 350.14 232.50 52.67 o -2 7 2 1041.15 933.87 210.29 o -1 7 2 106.80 241.89 40.61 o 0 7 2 1296.97 1380.37 61.47 o 1 7 2 99.85 97.88 34.34 o 2 7 2 31.90 54.65 57.73 o 3 7 2 5.66 17.74 76.01 o 4 7 2 169.50 185.31 54.34 o 5 7 2 101.57 166.43 62.11 o 6 7 2 436.64 546.93 84.33 o 7 7 2 21.05 69.90 75.16 o 8 7 2 123.12 105.79 88.85 o -7 8 2 51.84 96.03 72.34 o -6 8 2 27.11 79.37 70.84 o -5 8 2 1.38 -24.93 62.66 o -4 8 2 18.05 99.22 65.06 o -3 8 2 103.87 128.73 58.31 o -2 8 2 13.66 64.05 41.29 o -1 8 2 21.03 61.00 53.78 o 0 8 2 2.61 -37.06 44.16 o 1 8 2 15.55 20.62 67.20 o 2 8 2 118.46 106.39 44.75 o 3 8 2 181.70 167.41 55.16 o 4 8 2 5.29 46.33 56.69 o 5 8 2 9.66 29.59 63.69 o 6 8 2 18.86 138.62 111.47 o 7 8 2 42.76 -10.89 120.13 o -6 9 2 37.73 33.32 73.48 o -5 9 2 46.23 73.35 72.95 o 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