#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012635.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_2012635_Fobs loop_ _publ_author_name 'Mills, Allison M.' 'Flinzner, Kristel' 'Stassen, Arno F.' 'Haasnoot, Jaap G.' 'Spek, Anthony L.' _publ_section_title ; Tetrakis[1-(3-chloropropyl)-1,2,4-triazole-\kN^4^]bis(tetrafluoroborato-\kF)copper(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m243 _journal_page_last m245 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.154 _cell_angle_beta 78.620 _cell_angle_gamma 88.348 _cell_length_a 8.8647 _cell_length_b 13.3168 _cell_length_c 15.1469 _exptl_crystal_F_000 830.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file gg1102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title gg1102 _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.54 _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, -z' 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 0 424.70 348.90 4.94 o 2 0 0 321.02 236.64 5.69 o 3 0 0 17.05 12.45 3.28 o 4 0 0 3608.49 3394.42 54.30 o 5 0 0 1005.49 939.90 15.57 o 6 0 0 988.13 970.26 17.39 o 7 0 0 291.30 249.09 21.43 o 8 0 0 131.27 112.48 20.82 o 9 0 0 111.07 95.10 22.51 o 10 0 0 404.65 515.92 38.40 o 11 0 0 344.11 278.89 46.70 o -11 1 0 358.83 392.31 63.38 o -10 1 0 261.62 306.91 46.70 o -9 1 0 642.81 683.21 56.04 o -8 1 0 203.12 170.58 7.27 o -7 1 0 103.57 118.84 8.39 o -6 1 0 306.95 284.05 7.81 o -5 1 0 112.91 171.90 5.38 o -4 1 0 676.58 678.19 11.92 o -3 1 0 206.94 176.09 5.19 o -2 1 0 1016.47 1012.34 14.98 o -1 1 0 2191.49 2336.75 53.49 o 0 1 0 114.34 77.70 2.20 o 1 1 0 1422.79 1742.87 35.81 o 2 1 0 8076.93 7427.91 155.34 o 3 1 0 2286.98 2321.72 46.95 o 4 1 0 4.97 11.41 5.21 o 5 1 0 395.05 487.22 12.54 o 6 1 0 1593.32 1535.31 41.40 o 7 1 0 2673.42 2903.19 84.82 o 8 1 0 372.22 369.09 25.15 o 9 1 0 256.12 224.77 24.65 o 10 1 0 130.21 115.01 25.96 o 11 1 0 252.56 212.17 62.05 o -11 2 0 42.38 74.73 38.03 o -10 2 0 353.70 336.93 56.04 o -9 2 0 1113.70 1126.90 85.40 o -8 2 0 224.01 248.20 30.69 o -7 2 0 82.35 73.19 7.45 o -6 2 0 1691.57 1872.19 38.70 o -5 2 0 94.08 85.96 4.89 o -4 2 0 12420.50 13650.37 236.98 o -3 2 0 1779.80 1613.21 31.43 o -2 2 0 69.97 73.46 4.39 o -1 2 0 145.44 127.40 4.10 o 0 2 0 5056.54 5194.45 113.54 o 1 2 0 7.43 -3.07 3.09 o 2 2 0 4701.52 5495.58 103.44 o 3 2 0 1999.09 1818.33 26.32 o 4 2 0 865.41 1093.18 27.20 o 5 2 0 276.81 278.49 10.02 o 6 2 0 725.93 694.03 20.52 o 7 2 0 970.35 1008.79 31.40 o 8 2 0 559.09 565.96 23.23 o 9 2 0 17.23 22.98 19.07 o 10 2 0 78.39 13.77 38.70 o 11 2 0 4.36 -55.38 55.38 o -11 3 0 1.80 -6.67 32.69 o -10 3 0 374.77 358.28 50.04 o -9 3 0 625.57 710.61 40.64 o -8 3 0 15.29 13.68 10.31 o -7 3 0 41.18 47.05 10.61 o -6 3 0 622.04 613.74 22.49 o -5 3 0 2291.93 2620.10 48.14 o -4 3 0 614.86 551.05 11.66 o -3 3 0 4575.90 4598.29 94.51 o -2 3 0 2194.36 2004.64 41.93 o -1 3 0 19252.90 21709.31 425.04 o 0 3 0 2859.88 2798.16 46.04 o 1 3 0 15784.22 18047.43 307.43 o 2 3 0 461.33 511.38 8.74 o 3 3 0 410.33 317.37 6.92 o 4 3 0 1554.22 1418.04 19.97 o 5 3 0 8205.75 8911.42 200.27 o 6 3 0 3734.96 3797.66 105.07 o 7 3 0 3484.41 3828.60 112.31 o 8 3 0 120.65 127.57 13.58 o 9 3 0 178.31 181.26 21.75 o 10 3 0 16.74 -34.03 48.04 o -11 4 0 47.89 53.38 45.37 o -10 4 0 8.38 36.03 31.36 o -9 4 0 5.69 18.51 15.36 o -8 4 0 98.90 120.10 24.69 o -7 4 0 1164.45 995.25 35.12 o -6 4 0 32.93 43.59 11.76 o -5 4 0 51.26 37.08 5.35 o -4 4 0 1403.35 1615.94 31.08 o -3 4 0 0.58 0.93 8.16 o -2 4 0 1074.71 1176.34 24.91 o -1 4 0 617.74 511.61 10.80 o 0 4 0 6533.18 7388.43 132.86 o 1 4 0 52.69 86.87 5.28 o 2 4 0 1581.30 2005.95 34.24 o 3 4 0 223.72 170.18 6.27 o 4 4 0 4448.13 5130.53 88.94 o 5 4 0 697.01 642.02 19.47 o 6 4 0 252.36 229.37 17.53 o 7 4 0 46.93 50.80 10.94 o 8 4 0 795.97 920.03 49.11 o 9 4 0 76.50 70.42 17.99 o 10 4 0 206.44 266.21 45.37 o -10 5 0 15.75 3.62 19.30 o -9 5 0 220.76 189.40 55.04 o -8 5 0 328.58 334.54 27.54 o -7 5 0 1881.84 1881.44 87.69 o -6 5 0 215.12 210.80 15.01 o -5 5 0 843.81 918.96 23.03 o -4 5 0 4668.48 4910.95 102.84 o -3 5 0 2686.69 2783.14 54.22 o -2 5 0 719.55 645.13 14.04 o -1 5 0 1507.94 1504.01 28.85 o 0 5 0 17.72 6.33 3.90 o 1 5 0 1278.88 1465.82 27.69 o 2 5 0 2958.11 2787.06 45.10 o 3 5 0 2891.45 3700.87 60.17 o 4 5 0 605.63 574.39 10.54 o 5 5 0 1256.51 1369.56 28.09 o 6 5 0 133.84 134.84 13.77 o 7 5 0 241.92 234.97 15.60 o 8 5 0 177.95 214.85 15.89 o 9 5 0 123.29 114.54 20.71 o 10 5 0 30.80 71.94 29.16 o -10 6 0 13.20 23.35 44.04 o -9 6 0 349.20 367.51 30.83 o -8 6 0 394.12 490.91 39.80 o -7 6 0 176.82 126.81 14.48 o -6 6 0 386.10 370.67 15.52 o -5 6 0 2088.18 2110.12 60.06 o -4 6 0 602.00 690.43 19.45 o -3 6 0 548.03 484.82 15.62 o -2 6 0 128.06 73.56 6.64 o -1 6 0 219.74 206.75 8.09 o 0 6 0 544.72 522.92 13.03 o 1 6 0 3055.48 2827.70 49.45 o 2 6 0 12789.78 13821.08 230.44 o 3 6 0 38.64 31.33 4.89 o 4 6 0 133.60 128.22 6.46 o 5 6 0 163.63 123.07 6.29 o 6 6 0 782.74 753.94 19.52 o 7 6 0 80.85 82.21 10.94 o 8 6 0 249.53 269.13 22.13 o 9 6 0 12.19 -10.43 34.97 o 10 6 0 490.17 539.82 45.81 o -10 7 0 36.46 37.36 50.71 o -9 7 0 181.45 152.30 24.77 o -8 7 0 340.99 323.55 26.58 o -7 7 0 819.46 663.47 37.49 o -6 7 0 50.21 52.31 9.48 o -5 7 0 552.01 537.08 18.88 o -4 7 0 166.44 143.20 14.16 o -3 7 0 508.36 484.61 15.10 o -2 7 0 458.45 408.25 12.04 o -1 7 0 1989.65 2133.11 43.27 o 0 7 0 25.62 32.67 8.80 o 1 7 0 52.16 41.50 4.40 o 2 7 0 0.48 12.22 6.66 o 3 7 0 154.10 151.08 7.80 o 4 7 0 2.78 8.33 3.06 o 5 7 0 690.98 731.79 21.21 o 6 7 0 1.50 -5.64 5.64 o 7 7 0 481.59 436.51 25.64 o 8 7 0 69.72 95.86 28.88 o 9 7 0 149.81 120.62 25.36 o 10 7 0 0.26 4.67 46.04 o -9 8 0 248.21 253.19 34.69 o -8 8 0 30.90 22.12 23.24 o -7 8 0 10.25 -9.36 13.01 o -6 8 0 649.37 701.92 36.02 o -5 8 0 33.22 26.36 20.36 o -4 8 0 2130.08 2267.08 74.84 o -3 8 0 857.45 787.56 23.77 o -2 8 0 3787.43 4012.63 105.45 o -1 8 0 140.05 107.69 14.04 o 0 8 0 56.51 61.88 6.74 o 1 8 0 491.14 432.89 14.97 o 2 8 0 4054.84 4224.09 81.77 o 3 8 0 388.41 351.49 10.08 o 4 8 0 141.48 149.95 9.13 o 5 8 0 997.56 935.37 31.45 o 6 8 0 859.85 835.51 46.59 o 7 8 0 159.21 185.07 23.24 o 8 8 0 77.34 80.07 21.07 o 9 8 0 75.76 84.18 27.39 o -9 9 0 15.66 -12.51 26.84 o -8 9 0 238.67 293.57 29.46 o -7 9 0 269.52 234.26 20.42 o -6 9 0 142.88 161.79 19.25 o -5 9 0 1467.22 1474.35 55.15 o -4 9 0 151.32 168.42 23.97 o -3 9 0 2159.94 2314.42 100.82 o -2 9 0 1067.58 989.56 30.14 o -1 9 0 53.71 62.36 10.41 o 0 9 0 108.03 97.06 7.30 o 1 9 0 2151.09 2144.91 48.69 o 2 9 0 206.07 206.10 8.10 o 3 9 0 2068.03 2182.21 49.82 o 4 9 0 959.24 923.64 31.83 o 5 9 0 412.60 408.70 19.81 o 6 9 0 60.19 43.30 15.43 o 7 9 0 2126.57 2430.60 158.79 o 8 9 0 179.67 185.85 25.55 o 9 9 0 126.58 128.79 35.62 o -8 10 0 0.60 -5.53 22.76 o -7 10 0 163.05 165.14 19.98 o -6 10 0 231.23 203.77 38.91 o -5 10 0 82.64 66.00 15.81 o -4 10 0 35.74 63.84 14.51 o -3 10 0 59.65 73.62 14.44 o -2 10 0 2964.26 3104.68 107.87 o -1 10 0 189.11 164.06 11.87 o 0 10 0 139.10 134.31 8.80 o 1 10 0 893.83 736.65 23.61 o 2 10 0 221.25 205.12 8.95 o 3 10 0 71.69 62.80 9.77 o 4 10 0 639.35 562.28 24.29 o 5 10 0 63.80 74.91 17.25 o 6 10 0 2.99 7.48 17.49 o 7 10 0 51.70 57.08 25.01 o 8 10 0 77.06 60.85 22.57 o -8 11 0 139.34 143.61 33.26 o -7 11 0 0.77 42.98 18.85 o -6 11 0 278.72 303.68 24.17 o -5 11 0 7.90 38.25 19.71 o -4 11 0 472.47 516.35 24.50 o -3 11 0 1221.74 1253.55 51.06 o -2 11 0 291.26 279.10 19.49 o -1 11 0 554.33 581.03 24.22 o 0 11 0 10.96 13.15 14.46 o 1 11 0 388.41 355.31 17.92 o 2 11 0 31.75 9.97 7.84 o 3 11 0 2485.12 2456.47 101.99 o 4 11 0 24.37 13.91 13.21 o 5 11 0 541.49 525.70 28.82 o 6 11 0 318.03 327.90 33.43 o 7 11 0 199.03 180.43 51.04 o 8 11 0 46.81 86.64 67.05 o -7 12 0 103.58 106.90 23.67 o -6 12 0 76.32 54.40 18.50 o -5 12 0 572.32 527.69 35.37 o -4 12 0 7.99 31.27 17.03 o -3 12 0 42.41 51.79 17.54 o -2 12 0 331.23 354.95 25.63 o -1 12 0 468.75 481.45 20.98 o 0 12 0 119.07 106.97 11.31 o 1 12 0 124.48 128.06 12.13 o 2 12 0 199.19 205.62 18.11 o 3 12 0 3.75 30.95 12.34 o 4 12 0 773.47 765.42 36.24 o 5 12 0 158.01 138.93 18.85 o 6 12 0 5.63 -15.79 18.53 o 7 12 0 70.86 96.03 34.40 o -7 13 0 21.86 50.29 31.35 o -6 13 0 53.46 28.78 30.33 o -5 13 0 81.63 65.39 20.19 o -4 13 0 34.23 45.71 18.16 o -3 13 0 251.16 237.06 21.98 o -2 13 0 5.67 16.09 17.91 o -1 13 0 1025.62 963.04 40.89 o 0 13 0 389.90 392.23 19.12 o 1 13 0 433.03 416.26 26.92 o 2 13 0 175.18 164.62 16.44 o 3 13 0 1.76 -13.17 15.99 o 4 13 0 49.46 35.49 17.28 o 5 13 0 371.74 388.78 55.62 o 6 13 0 0.37 7.56 22.70 o -6 14 0 159.34 184.90 40.75 o -5 14 0 13.89 29.89 29.06 o -4 14 0 50.80 57.77 21.62 o -3 14 0 123.12 158.76 20.28 o -2 14 0 485.08 438.37 31.59 o -1 14 0 170.74 153.32 20.17 o 0 14 0 601.20 644.43 31.82 o 1 14 0 280.27 296.66 41.89 o 2 14 0 52.31 50.75 18.87 o 3 14 0 316.20 291.68 26.80 o 4 14 0 141.56 156.37 39.84 o 5 14 0 21.54 61.22 44.31 o -4 15 0 80.90 79.44 23.54 o -3 15 0 0.70 28.65 33.80 o -2 15 0 101.45 87.55 22.84 o -1 15 0 3.18 -19.25 24.50 o 0 15 0 70.29 22.37 29.82 o 1 15 0 34.71 16.65 26.76 o 2 15 0 243.07 289.88 31.53 o 3 15 0 93.90 73.36 23.60 o 4 15 0 12.15 10.62 22.82 o -3 16 0 40.70 25.90 31.42 o -2 16 0 2.52 -21.69 61.72 o -1 16 0 122.07 141.74 32.77 o 0 16 0 240.70 251.23 79.06 o 1 16 0 2.11 -3.65 37.24 o 2 16 0 53.07 40.03 37.36 o -1 -16 1 91.81 77.39 42.70 o 0 -16 1 93.56 92.63 35.43 o 1 -16 1 93.96 91.51 31.82 o 2 -16 1 5.87 -31.09 31.09 o -3 -15 1 32.00 36.84 38.03 o -2 -15 1 32.31 42.18 29.70 o -1 -15 1 71.02 113.79 33.69 o 0 -15 1 99.63 61.39 37.03 o 1 -15 1 172.81 158.53 29.82 o 2 -15 1 34.64 -20.68 36.70 o 3 -15 1 203.15 178.20 28.45 o 4 -15 1 40.26 54.10 24.91 o -5 -14 1 278.45 232.06 29.35 o -4 -14 1 7.84 18.16 19.23 o -3 -14 1 281.07 270.84 26.05 o -2 -14 1 99.30 74.79 17.45 o -1 -14 1 101.72 88.66 18.39 o 0 -14 1 215.20 226.13 27.17 o 1 -14 1 541.51 544.44 35.36 o 2 -14 1 364.08 395.18 30.26 o 3 -14 1 315.16 295.38 30.94 o 4 -14 1 98.35 75.38 20.64 o 5 -14 1 46.04 50.94 33.36 o 6 -14 1 172.03 124.24 28.33 o -6 -13 1 160.32 169.19 25.99 o -5 -13 1 34.49 51.78 21.01 o -4 -13 1 241.66 234.49 23.33 o -3 -13 1 36.13 57.75 16.64 o -2 -13 1 74.89 58.52 21.38 o -1 -13 1 150.81 151.79 31.69 o 0 -13 1 32.28 10.16 13.16 o 1 -13 1 334.48 286.47 21.12 o 2 -13 1 467.36 429.20 26.73 o 3 -13 1 8.17 11.21 17.17 o 4 -13 1 48.93 63.16 20.79 o 5 -13 1 100.08 137.51 21.53 o 6 -13 1 26.76 28.83 24.44 o 7 -13 1 2.29 -11.65 28.02 o -7 -12 1 583.51 555.64 54.02 o -6 -12 1 101.10 114.29 24.74 o -5 -12 1 68.32 32.05 17.21 o -4 -12 1 248.80 273.71 27.35 o -3 -12 1 908.87 852.62 34.35 o -2 -12 1 433.66 422.82 22.06 o -1 -12 1 885.70 889.21 38.24 o 0 -12 1 494.32 451.01 22.39 o 1 -12 1 513.79 521.84 23.07 o 2 -12 1 32.12 25.19 12.39 o 3 -12 1 127.42 116.12 18.27 o 4 -12 1 212.97 219.82 23.04 o 5 -12 1 404.39 449.29 31.59 o 6 -12 1 25.30 3.05 20.74 o 7 -12 1 55.60 48.99 25.14 o -7 -11 1 0.03 -13.47 35.03 o -6 -11 1 47.23 36.43 16.68 o -5 -11 1 274.58 290.45 30.09 o -4 -11 1 1058.47 1074.33 45.84 o -3 -11 1 830.77 776.39 29.68 o -2 -11 1 114.59 84.05 9.03 o -1 -11 1 6.88 0.98 8.74 o 0 -11 1 272.37 260.35 15.42 o 1 -11 1 8.80 11.23 8.80 o 2 -11 1 219.94 219.09 19.67 o 3 -11 1 233.28 201.04 17.44 o 4 -11 1 1610.22 1713.23 61.59 o 5 -11 1 35.39 38.02 26.11 o 6 -11 1 203.95 233.57 21.40 o 7 -11 1 340.11 372.09 28.93 o 8 -11 1 3.70 21.86 30.57 o -8 -10 1 45.23 90.07 23.09 o -7 -10 1 2.43 19.35 24.60 o -6 -10 1 0.36 -6.96 16.42 o -5 -10 1 1359.98 1429.37 55.10 o -4 -10 1 61.28 53.01 10.50 o -3 -10 1 126.36 127.95 10.52 o -2 -10 1 76.21 85.00 8.82 o -1 -10 1 103.65 127.08 11.37 o 0 -10 1 14.63 9.76 8.06 o 1 -10 1 167.69 184.00 10.91 o 2 -10 1 95.28 127.82 16.55 o 3 -10 1 118.59 124.24 15.27 o 4 -10 1 71.23 64.37 14.63 o 5 -10 1 524.11 469.93 28.84 o 6 -10 1 129.45 120.30 19.08 o 7 -10 1 76.10 36.10 17.90 o 8 -10 1 3.26 18.09 26.10 o 9 -10 1 27.72 81.40 36.70 o -8 -9 1 2.78 7.68 18.88 o -7 -9 1 115.97 159.03 26.98 o -6 -9 1 914.65 933.37 51.43 o -5 -9 1 11.67 22.30 11.56 o -4 -9 1 115.69 125.67 10.39 o -3 -9 1 216.56 196.89 8.89 o -2 -9 1 2331.95 2449.88 50.80 o -1 -9 1 1553.16 1417.59 33.65 o 0 -9 1 304.94 279.72 10.52 o 1 -9 1 756.70 708.66 24.10 o 2 -9 1 3795.23 4127.14 117.13 o 3 -9 1 964.68 913.35 36.02 o 4 -9 1 51.32 54.13 17.31 o 5 -9 1 2218.87 2184.00 76.71 o 6 -9 1 204.27 211.07 18.21 o 7 -9 1 111.10 84.87 18.32 o 8 -9 1 0.87 15.71 25.63 o 9 -9 1 11.54 21.15 25.42 o -9 -8 1 671.21 717.92 65.27 o -8 -8 1 33.79 14.41 20.49 o -7 -8 1 3.38 22.22 21.34 o -6 -8 1 48.54 64.15 16.23 o -5 -8 1 240.43 259.47 11.07 o -4 -8 1 77.34 88.64 8.29 o -3 -8 1 2504.51 2658.61 61.59 o -2 -8 1 25.02 27.29 4.95 o -1 -8 1 2290.96 2549.68 50.33 o 0 -8 1 1352.88 1250.83 27.45 o 1 -8 1 6519.50 6997.72 184.84 o 2 -8 1 411.39 400.78 15.36 o 3 -8 1 11.52 26.94 11.38 o 4 -8 1 50.50 79.45 22.47 o 5 -8 1 824.47 788.58 28.69 o 6 -8 1 62.81 91.50 14.13 o 7 -8 1 522.72 536.37 27.20 o 8 -8 1 146.56 138.83 22.56 o 9 -8 1 46.80 15.24 24.52 o -9 -7 1 95.34 77.11 26.00 o -8 -7 1 1034.54 999.48 54.72 o -7 -7 1 50.90 53.10 15.52 o -6 -7 1 356.24 360.13 18.36 o -5 -7 1 173.96 159.19 9.51 o -4 -7 1 1919.73 1903.88 50.06 o -3 -7 1 213.66 211.18 7.64 o -2 -7 1 879.91 869.52 17.67 o -1 -7 1 613.86 570.28 15.60 o 0 -7 1 29.47 32.28 6.40 o 1 -7 1 1379.87 1345.11 29.30 o 2 -7 1 1978.36 1973.24 43.89 o 3 -7 1 4.69 12.95 8.58 o 4 -7 1 108.36 87.35 11.47 o 5 -7 1 8.67 -1.59 9.75 o 6 -7 1 188.41 178.40 15.57 o 7 -7 1 207.96 190.48 18.44 o 8 -7 1 119.25 61.81 40.70 o 9 -7 1 32.85 14.53 19.70 o 10 -7 1 8.89 -8.19 24.65 o -10 -6 1 13.53 -40.70 40.70 o -9 -6 1 597.33 624.60 49.98 o -8 -6 1 541.34 584.86 30.20 o -7 -6 1 1288.02 1303.99 45.20 o -6 -6 1 50.12 40.65 7.62 o -5 -6 1 268.44 232.39 8.59 o -4 -6 1 547.17 517.82 15.14 o -3 -6 1 1249.89 1175.94 23.42 o -2 -6 1 120.43 123.46 4.95 o -1 -6 1 891.68 967.15 17.62 o 0 -6 1 75.62 73.52 4.87 o 1 -6 1 172.12 269.13 9.43 o 2 -6 1 60.54 27.63 6.13 o 3 -6 1 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