#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201721.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_2201721_Fobs loop_ _publ_author_name 'Liu, Shyh-Jiun' 'Wang, Ru-Ji' 'Su, Chan-Cheng' _publ_section_title ; Tetrakis(2-methylimidazolo)bis(trifluoromethylsulfonato)copper(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m554 _journal_page_last m556 _journal_volume 58 _journal_year 2002 _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 115.020 _cell_angle_gamma 90.000 _cell_length_a 18.7630 _cell_length_b 10.6740 _cell_length_c 16.0640 _exptl_crystal_F_000 1404.00 _reflns_d_resolution_high 0.8422 _[local]_cod_data_source_file ya6131Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CH762 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.16 _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 2 0 0 300.16 249.35 9.69 o 3 0 0 1092.99 730.31 16.73 o 4 0 0 5790.18 5046.73 143.07 o 5 0 0 145.50 122.76 6.43 o 6 0 0 28612.88 29390.62 389.15 o 7 0 0 233.63 160.47 9.30 o 8 0 0 1124.09 1053.98 41.69 o 9 0 0 324.85 334.01 17.64 o 10 0 0 2433.32 2679.09 46.87 o 11 0 0 7.46 4.27 24.05 o 12 0 0 1948.31 1843.69 77.62 o 13 0 0 33.28 5.29 29.97 o 14 0 0 7.54 39.65 32.37 o 15 0 0 418.29 488.33 44.07 o 16 0 0 382.95 300.97 42.76 o 17 0 0 88.87 98.78 39.00 o 18 0 0 603.09 416.11 21.90 o 19 0 0 44.39 50.98 46.04 o 20 0 0 70.63 169.07 19.94 o 1 1 0 0.14 58.79 16.12 o 2 1 0 46.24 19.94 11.62 o 3 1 0 4009.15 3821.44 51.18 o 4 1 0 1787.10 1185.86 55.34 o 5 1 0 21842.19 24093.72 907.23 o 6 1 0 8.71 26.43 17.93 o 7 1 0 0.04 5.67 19.70 o 8 1 0 0.03 3.07 21.45 o 9 1 0 845.15 870.18 63.28 o 10 1 0 17.40 28.15 23.77 o 11 1 0 203.42 274.19 14.72 o 12 1 0 130.63 169.10 13.06 o 13 1 0 8.82 42.04 32.46 o 14 1 0 75.55 82.81 19.52 o 15 1 0 15.15 67.51 37.96 o 16 1 0 46.86 99.29 41.68 o 17 1 0 9.62 55.16 39.71 o 18 1 0 20.05 31.03 44.98 o 19 1 0 35.68 62.51 50.05 o 20 1 0 0.32 58.29 50.18 o 0 2 0 19109.47 17706.93 86.42 o 1 2 0 239.56 101.04 23.40 o 2 2 0 15567.78 15964.50 236.78 o 3 2 0 403.95 322.71 16.82 o 4 2 0 21310.92 21376.57 437.73 o 5 2 0 122.90 111.45 11.11 o 6 2 0 38871.39 40797.85 1653.69 o 7 2 0 347.46 331.40 45.15 o 8 2 0 1221.53 1271.53 66.24 o 9 2 0 1711.13 1627.55 52.72 o 10 2 0 38.30 83.55 10.26 o 11 2 0 551.81 492.66 28.64 o 12 2 0 2059.11 2132.80 105.42 o 13 2 0 637.46 759.65 39.18 o 14 2 0 46.95 60.08 36.94 o 15 2 0 391.66 483.94 38.18 o 16 2 0 154.04 99.29 41.87 o 17 2 0 8.67 19.55 43.03 o 18 2 0 310.55 313.45 26.83 o 19 2 0 35.48 67.34 51.11 o 1 3 0 585.84 542.41 17.82 o 2 3 0 33.94 4.05 15.00 o 3 3 0 7326.50 7562.83 53.07 o 4 3 0 760.70 630.11 22.58 o 5 3 0 80.65 46.36 8.62 o 6 3 0 199.62 308.87 16.46 o 7 3 0 466.38 507.39 32.99 o 8 3 0 447.77 454.05 24.96 o 9 3 0 4242.37 4072.85 58.85 o 10 3 0 158.22 180.15 26.26 o 11 3 0 49.73 89.81 32.34 o 12 3 0 108.41 154.85 20.60 o 13 3 0 14.23 5.92 33.37 o 14 3 0 87.55 54.30 34.99 o 15 3 0 21.05 13.31 36.17 o 16 3 0 21.27 20.85 37.04 o 17 3 0 1.57 28.51 38.42 o 18 3 0 0.17 34.75 41.96 o 19 3 0 18.73 27.03 46.19 o 0 4 0 14230.40 13537.86 104.24 o 1 4 0 7.86 3.64 15.34 o 2 4 0 5480.14 4788.91 80.31 o 3 4 0 660.57 479.40 32.07 o 4 4 0 339.85 384.00 19.54 o 5 4 0 311.01 200.69 11.10 o 6 4 0 8995.35 8946.95 137.83 o 7 4 0 1088.12 764.24 44.02 o 8 4 0 10967.22 10517.51 88.11 o 9 4 0 865.09 832.30 43.94 o 10 4 0 2618.43 2172.47 113.70 o 11 4 0 164.03 212.43 26.02 o 12 4 0 819.04 712.07 32.81 o 13 4 0 310.33 479.55 24.26 o 14 4 0 83.38 18.98 36.21 o 15 4 0 193.12 320.91 23.43 o 16 4 0 56.02 49.06 40.22 o 17 4 0 81.09 154.97 17.13 o 18 4 0 61.78 55.68 52.70 o 19 4 0 38.02 90.07 48.22 o 1 5 0 304.42 353.77 19.39 o 2 5 0 192.71 90.45 29.90 o 3 5 0 1764.04 1826.49 38.87 o 4 5 0 1125.53 857.41 50.05 o 5 5 0 77.63 84.85 9.49 o 6 5 0 93.38 64.49 12.71 o 7 5 0 447.41 498.96 26.80 o 8 5 0 856.85 958.11 41.62 o 9 5 0 498.04 354.75 20.25 o 10 5 0 304.72 392.38 20.14 o 11 5 0 577.17 636.78 46.56 o 12 5 0 63.39 50.50 39.63 o 13 5 0 527.70 512.52 39.65 o 14 5 0 24.89 7.49 42.46 o 15 5 0 480.79 539.29 42.37 o 16 5 0 1.26 31.84 43.62 o 17 5 0 1.66 86.62 47.85 o 18 5 0 41.73 99.40 54.07 o 0 6 0 3671.08 3964.26 79.87 o 1 6 0 35.69 38.81 11.95 o 2 6 0 4121.23 3859.70 57.50 o 3 6 0 2.67 27.42 23.26 o 4 6 0 1102.83 1140.46 38.18 o 5 6 0 68.77 45.13 25.26 o 6 6 0 3896.85 3934.85 166.29 o 7 6 0 0.82 28.48 28.18 o 8 6 0 1498.76 1495.23 48.95 o 9 6 0 226.61 262.43 16.41 o 10 6 0 296.62 385.46 37.86 o 11 6 0 85.51 113.49 20.21 o 12 6 0 628.79 651.25 35.07 o 13 6 0 6.12 25.08 28.93 o 14 6 0 132.01 95.07 40.67 o 15 6 0 53.01 76.87 22.87 o 16 6 0 139.62 112.41 52.22 o 17 6 0 117.67 69.00 56.27 o 1 7 0 365.18 346.61 20.09 o 2 7 0 984.71 1039.44 66.40 o 3 7 0 4742.34 4665.93 64.57 o 4 7 0 64.20 47.10 24.71 o 5 7 0 68.46 47.07 26.83 o 6 7 0 69.02 89.40 37.42 o 7 7 0 14.29 23.58 28.47 o 8 7 0 7.88 6.46 31.32 o 9 7 0 2387.27 2366.55 58.13 o 10 7 0 2.53 6.08 34.43 o 11 7 0 57.30 65.81 37.97 o 12 7 0 166.82 152.64 14.91 o 13 7 0 15.15 34.96 36.55 o 14 7 0 10.95 10.58 39.54 o 15 7 0 160.70 126.85 34.56 o 16 7 0 0.21 65.31 55.16 o 0 8 0 1678.38 1624.16 65.56 o 1 8 0 5.67 38.84 34.51 o 2 8 0 3419.74 3206.21 60.20 o 3 8 0 682.10 604.95 30.62 o 4 8 0 1144.95 1226.49 44.13 o 5 8 0 420.10 425.92 23.27 o 6 8 0 38.01 93.24 32.52 o 7 8 0 7.42 5.48 30.82 o 8 8 0 377.39 447.95 36.03 o 9 8 0 139.59 167.16 35.77 o 10 8 0 318.79 319.03 23.40 o 11 8 0 222.92 275.66 23.27 o 12 8 0 50.36 75.46 41.90 o 13 8 0 76.69 95.31 21.72 o 14 8 0 184.82 251.11 19.28 o 15 8 0 84.30 158.65 25.73 o 1 9 0 187.78 182.61 14.75 o 2 9 0 123.45 97.56 18.73 o 3 9 0 1219.22 1346.29 123.37 o 4 9 0 5.94 29.80 35.24 o 5 9 0 221.08 238.09 16.74 o 6 9 0 2.20 33.79 33.86 o 7 9 0 317.07 358.77 18.42 o 8 9 0 64.87 43.54 43.28 o 9 9 0 741.33 944.36 117.58 o 10 9 0 39.50 46.00 44.57 o 11 9 0 155.54 94.90 47.87 o 12 9 0 31.97 59.89 24.28 o 13 9 0 7.10 23.52 50.21 o 14 9 0 44.17 13.63 53.63 o 0 10 0 3.44 17.56 53.25 o 1 10 0 56.02 66.29 40.01 o 2 10 0 663.76 606.22 43.63 o 3 10 0 12.27 27.99 37.90 o 4 10 0 646.51 645.46 33.20 o 5 10 0 3.70 27.14 40.91 o 6 10 0 24.77 30.24 41.47 o 7 10 0 82.82 72.48 24.32 o 8 10 0 575.72 533.98 42.61 o 9 10 0 166.97 192.75 26.78 o 10 10 0 540.59 550.12 47.32 o 11 10 0 48.48 9.12 73.21 o 12 10 0 1.17 27.18 26.69 o 1 11 0 382.35 420.17 31.29 o 2 11 0 186.42 189.30 19.10 o 3 11 0 198.97 148.08 25.50 o 4 11 0 32.50 68.40 44.42 o 5 11 0 17.78 58.90 49.29 o 6 11 0 79.44 132.75 18.86 o 7 11 0 97.24 67.95 34.56 o 8 11 0 44.24 118.88 52.00 o 9 11 0 224.16 224.98 25.02 o 10 11 0 1.76 9.66 54.58 o 0 12 0 2.41 33.80 70.65 o 1 12 0 0.87 15.36 48.11 o 2 12 0 351.64 387.46 44.76 o 3 12 0 37.11 89.17 27.37 o 4 12 0 309.38 373.90 24.26 o 5 12 0 5.12 33.34 51.23 o 6 12 0 52.84 55.22 54.62 o -20 1 1 59.76 9.22 73.58 o -19 1 1 13.98 8.49 68.02 o -18 1 1 218.82 210.63 24.84 o -17 1 1 176.70 281.69 24.16 o -16 1 1 13.25 9.54 55.45 o -15 1 1 713.44 940.40 68.39 o -14 1 1 2687.61 2593.91 87.47 o -13 1 1 49.07 5.45 43.55 o -12 1 1 2136.63 2344.19 75.68 o -11 1 1 631.24 610.44 47.27 o -10 1 1 776.61 1033.58 49.94 o -9 1 1 603.06 531.67 41.93 o -8 1 1 29018.23 28410.12 176.35 o -7 1 1 181.80 90.98 10.69 o -6 1 1 25422.31 24665.71 140.71 o -5 1 1 1046.04 800.32 30.92 o -4 1 1 286.06 139.35 12.53 o -3 1 1 106.65 40.30 7.49 o -1 1 1 82.23 57.96 6.97 o 1 1 1 707.60 424.13 19.50 o 2 1 1 13573.81 15279.68 80.76 o 3 1 1 158.29 130.76 9.59 o 4 1 1 21556.05 24691.96 128.92 o 5 1 1 41.49 3.46 27.46 o 6 1 1 21438.35 24511.73 152.61 o 7 1 1 3048.36 2830.48 63.57 o 8 1 1 3548.57 3784.92 74.10 o 9 1 1 112.04 129.87 13.99 o 10 1 1 2645.77 3003.95 77.35 o 11 1 1 29.07 69.65 40.04 o 12 1 1 4.08 5.87 47.01 o 13 1 1 733.27 990.14 70.23 o 14 1 1 149.84 176.82 22.27 o 15 1 1 65.38 71.48 56.60 o 16 1 1 476.35 435.45 31.92 o 17 1 1 91.59 107.17 25.99 o 18 1 1 5.39 87.52 62.68 o 19 1 1 66.16 145.22 30.13 o -20 2 1 6.30 36.42 67.76 o -19 2 1 22.49 119.96 65.51 o -18 2 1 0.42 14.31 59.22 o -17 2 1 30.64 7.91 55.13 o -16 2 1 20.08 41.45 51.67 o -15 2 1 242.56 240.50 22.74 o -14 2 1 117.66 26.83 49.26 o -13 2 1 695.57 581.72 39.41 o -12 2 1 0.07 6.87 41.14 o -11 2 1 367.70 479.63 37.10 o -10 2 1 4.29 4.09 32.81 o -9 2 1 258.92 335.98 23.43 o -8 2 1 233.34 219.12 20.54 o -7 2 1 908.19 1065.60 42.66 o -6 2 1 210.73 267.85 20.96 o -5 2 1 8696.14 8498.14 83.49 o -4 2 1 171.44 126.09 9.54 o -3 2 1 203.20 295.21 21.17 o -2 2 1 509.32 302.29 23.85 o -1 2 1 12077.07 10846.26 71.48 o 0 2 1 1352.24 701.37 27.62 o 1 2 1 6097.13 5770.49 54.98 o 2 2 1 2338.67 1485.02 36.21 o 3 2 1 16907.31 18133.95 108.17 o 4 2 1 932.22 896.33 32.65 o 5 2 1 1263.16 1342.52 43.13 o 6 2 1 43.09 9.70 31.29 o 7 2 1 2904.81 2818.11 63.52 o 8 2 1 117.79 119.91 14.05 o 9 2 1 926.49 968.70 54.29 o 10 2 1 62.61 88.78 15.46 o 11 2 1 84.45 63.15 45.44 o 12 2 1 4.32 6.08 48.48 o 13 2 1 389.98 442.48 28.88 o 14 2 1 3.69 17.82 53.98 o 15 2 1 46.04 101.78 54.77 o 16 2 1 27.29 7.81 62.78 o 17 2 1 144.59 179.81 26.15 o 18 2 1 2.32 82.59 62.94 o 19 2 1 13.04 55.92 76.36 o -20 3 1 94.20 113.72 67.03 o -19 3 1 15.24 5.71 25.37 o -18 3 1 282.45 290.65 28.88 o -17 3 1 52.36 66.87 21.23 o -16 3 1 27.77 52.56 45.12 o -15 3 1 179.97 213.77 20.81 o -14 3 1 352.04 305.38 19.97 o -13 3 1 124.69 138.36 17.29 o -12 3 1 376.39 389.39 31.03 o -11 3 1 2256.57 2057.52 68.55 o -10 3 1 565.49 528.27 41.56 o -9 3 1 1669.81 1311.76 52.15 o -8 3 1 22515.82 21511.56 158.11 o -7 3 1 129.59 97.79 10.74 o -6 3 1 13052.05 12441.44 110.16 o -5 3 1 35.29 51.62 8.70 o -4 3 1 605.64 679.57 30.45 o -3 3 1 240.75 168.23 9.70 o -2 3 1 25234.11 22983.11 120.12 o -1 3 1 5.14 52.36 18.87 o 0 3 1 98.65 79.87 19.13 o 1 3 1 674.36 568.83 27.83 o 2 3 1 427.56 432.10 26.52 o 3 3 1 307.11 162.73 12.37 o 4 3 1 10049.36 9883.80 90.93 o 5 3 1 7.10 3.09 24.68 o 6 3 1 4130.40 3925.53 68.50 o 7 3 1 46.45 56.44 30.50 o 8 3 1 9873.17 9282.79 112.73 o 9 3 1 295.18 304.64 21.38 o 10 3 1 4810.60 4514.07 91.24 o 11 3 1 703.89 682.56 44.86 o 12 3 1 29.54 5.87 47.06 o 13 3 1 859.41 917.60 68.60 o 14 3 1 266.24 274.72 24.58 o 15 3 1 7.32 15.88 49.47 o 16 3 1 137.89 131.28 22.54 o 17 3 1 15.79 37.00 55.81 o 18 3 1 40.09 8.23 65.67 o 19 3 1 69.38 58.07 74.84 o -19 4 1 109.01 126.09 28.14 o -18 4 1 12.67 7.65 61.32 o -17 4 1 43.30 97.58 54.87 o -16 4 1 8.46 4.93 52.51 o -15 4 1 53.99 45.49 49.32 o -14 4 1 34.01 75.89 49.26 o -13 4 1 99.84 76.10 44.70 o -12 4 1 0.62 9.01 40.41 o -11 4 1 1271.98 1288.65 61.63 o -10 4 1 10.04 36.63 38.52 o -9 4 1 1392.27 1228.17 53.93 o -8 4 1 433.14 473.19 33.28 o -7 4 1 234.52 246.21 19.65 o -6 4 1 643.69 774.95 41.30 o -5 4 1 47.85 32.07 9.64 o -4 4 1 27.27 2.99 24.00 o -3 4 1 6804.30 6732.38 80.60 o -2 4 1 28.91 38.94 21.02 o -1 4 1 17.15 18.87 22.90 o 0 4 1 23.34 31.65 8.33 o 1 4 1 464.81 299.14 22.59 o 2 4 1 238.58 234.73 16.77 o 3 4 1 32.95 32.91 9.07 o 4 4 1 94.74 45.23 26.31 o 5 4 1 21.13 45.70 10.95 o 6 4 1 10.63 42.61 29.61 o 7 4 1 498.16 487.08 33.54 o 8 4 1 338.29 489.38 37.26 o 9 4 1 206.86 162.31 16.61 o 10 4 1 62.32 58.07 40.30 o 11 4 1 131.49 189.03 19.02 o 12 4 1 64.60 78.30 49.26 o 13 4 1 1468.05 1496.29 77.56 o 14 4 1 10.66 20.18 53.40 o 15 4 1 11.65 72.69 53.40 o 16 4 1 16.64 39.15 57.07 o 17 4 1 51.19 25.31 62.89 o 18 4 1 0.28 12.11 64.30 o -19 5 1 15.65 10.06 80.60 o -18 5 1 4.18 100.52 75.20 o -17 5 1 336.81 442.74 29.61 o -16 5 1 4.98 8.07 64.46 o -15 5 1 132.41 171.53 24.63 o -14 5 1 37.91 6.87 54.71 o -13 5 1 17.23 7.13 56.91 o -12 5 1 707.93 684.65 50.52 o -11 5 1 448.76 506.89 41.77 o -10 5 1 1821.74 1507.82 69.39 o -9 5 1 7.86 77.62 38.99 o -8 5 1 2207.09 2283.82 73.48 o -7 5 1 357.43 321.31 27.51 o -6 5 1 5543.94 5525.38 96.22 o -5 5 1 1186.58 1215.02 51.52 o -4 5 1 195.70 160.63 13.63 o -3 5 1 96.14 28.46 31.18 o -2 5 1 23800.17 22537.80 165.40 o -1 5 1 6.19 49.32 10.69 o 0 5 1 1247.36 1369.25 47.48 o 1 5 1 231.27 196.74 14.05 o 2 5 1 2092.24 2331.82 58.80 o 3 5 1 0.63 16.56 30.50 o 4 5 1 13775.77 13851.41 135.21 o 5 5 1 412.70 341.23 28.93 o 6 5 1 734.20 990.61 52.93 o 7 5 1 2571.16 2490.93 75.94 o 8 5 1 1183.33 1395.40 63.88 o 9 5 1 441.51 400.08 33.91 o 10 5 1 2303.27 2329.25 83.96 o 11 5 1 1.41 10.64 51.15 o 12 5 1 68.03 77.88 57.70 o 13 5 1 66.48 115.93 22.85 o 14 5 1 113.27 8.02 59.90 o 15 5 1 63.41 71.59 62.42 o 16 5 1 116.29 138.30 72.79 o 17 5 1 121.95 92.29 78.14 o 18 5 1 12.79 7.08 78.98 o -18 6 1 16.31 9.64 77.09 o -17 6 1 189.29 246.42 31.44 o -16 6 1 10.39 8.54 68.18 o -15 6 1 245.72 172.53 25.42 o -14 6 1 0.65 7.23 58.12 o -13 6 1 317.59 380.90 24.84 o -12 6 1 235.31 289.71 23.22 o -11 6 1 867.75 667.99 54.08 o -10 6 1 0.51 6.13 48.90 o -9 6 1 104.74 78.61 44.81 o -8 6 1 192.50 162.15 17.29 o -7 6 1 238.46 201.61 19.65 o -6 6 1 242.74 146.27 15.51 o -5 6 1 655.65 672.07 44.49 o -4 6 1 217.56 189.98 20.86 o -3 6 1 1170.86 1315.74 57.28 o -2 6 1 238.62 246.79 14.94 o -1 6 1 56.23 44.81 34.17 o 0 6 1 1.07 3.98 31.92 o 1 6 1 2620.85 2643.75 70.33 o 2 6 1 0.04 3.98 31.92 o 3 6 1 747.59 642.20 47.90 o 4 6 1 326.26 444.10 36.11 o 5 6 1 11.43 4.72 37.63 o 6 6 1 206.42 152.82 17.14 o 7 6 1 622.82 649.80 44.49 o 8 6 1 11.87 5.71 45.59 o 9 6 1 18.36 6.13 49.16 o 10 6 1 406.13 452.91 31.03 o 11 6 1 631.53 612.22 47.22 o 12 6 1 144.99 170.69 23.48 o 13 6 1 530.86 455.21 40.41 o 14 6 1 14.10 7.60 60.85 o 15 6 1 255.71 187.04 27.51 o 16 6 1 8.76 109.74 63.05 o 17 6 1 8.39 37.94 77.30 o -17 7 1 64.05 122.48 27.57 o -16 7 1 171.24 140.98 26.78 o -15 7 1 15.33 27.83 56.18 o -14 7 1 52.18 18.34 60.32 o -13 7 1 57.38 22.22 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