#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013539.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_2013539_Fobs loop_ _publ_author_name 'Wang, Hai-Ying' 'Liu, Shyh-Jiun' 'Wang, Ru-Ji' 'Su, Chan-Cheng' _publ_section_title ; The effects of substitution on tetrakis(substituted imidazole)copper(II) trifluoromethanesulfonates ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m512 _journal_page_last m515 _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 95.500 _cell_angle_gamma 90.000 _cell_length_a 16.4000 _cell_length_b 10.1740 _cell_length_c 17.0160 _exptl_crystal_F_000 1404.00 _reflns_d_resolution_high 0.8417 _[local]_cod_data_source_file av1148IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' CH764 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.56 _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 37384.94 43514.48 416.88 o 3 0 0 2227.17 1820.46 32.22 o 4 0 0 2690.84 3235.97 47.60 o 5 0 0 9090.98 9024.48 80.40 o 6 0 0 2086.87 2138.16 73.16 o 7 0 0 530.71 395.16 23.70 o 8 0 0 2636.51 2604.14 62.13 o 9 0 0 8052.65 7814.94 225.36 o 10 0 0 25.48 18.46 34.54 o 11 0 0 4199.89 3931.65 87.16 o 12 0 0 1713.15 1668.19 66.69 o 13 0 0 7.06 -6.19 44.15 o 14 0 0 593.24 574.59 46.06 o 15 0 0 401.51 422.05 22.91 o 16 0 0 421.97 458.22 26.49 o 17 0 0 265.15 260.78 21.63 o 18 0 0 487.52 557.49 35.00 o 19 0 0 33.74 39.97 69.39 o 1 1 0 12929.19 11624.07 198.23 o 2 1 0 333.34 415.17 21.38 o 3 1 0 27.06 27.11 24.05 o 4 1 0 6026.20 6108.49 64.11 o 5 1 0 754.40 800.30 36.26 o 6 1 0 4416.11 3816.05 79.34 o 7 1 0 3119.51 3396.79 65.06 o 8 1 0 1370.28 1290.47 64.67 o 9 1 0 608.41 551.89 46.63 o 10 1 0 6559.50 6671.42 100.86 o 11 1 0 29.50 -22.48 79.92 o 12 1 0 2998.31 2777.91 78.79 o 13 1 0 333.50 331.70 18.39 o 14 1 0 2.60 16.39 46.67 o 15 1 0 18.83 58.04 52.49 o 16 1 0 50.90 -0.31 99.53 o 17 1 0 438.99 473.17 24.20 o 18 1 0 1.16 -4.11 57.57 o 19 1 0 215.39 190.97 31.84 o 0 2 0 2672.95 2637.52 51.05 o 1 2 0 3103.49 2909.95 144.28 o 2 2 0 304.19 351.77 25.98 o 3 2 0 3971.39 3487.80 49.16 o 4 2 0 18337.22 17826.45 126.36 o 5 2 0 9865.79 9882.74 126.32 o 6 2 0 1177.47 1032.03 43.51 o 7 2 0 3200.24 3521.99 69.08 o 8 2 0 1780.80 1788.19 55.80 o 9 2 0 8117.46 8032.96 108.18 o 10 2 0 1501.22 1440.66 59.16 o 11 2 0 1309.20 1229.00 75.72 o 12 2 0 1352.86 1392.43 65.97 o 13 2 0 1077.25 1218.09 65.39 o 14 2 0 292.12 294.58 18.78 o 15 2 0 157.14 144.16 41.65 o 16 2 0 583.91 593.31 33.75 o 17 2 0 43.01 54.20 52.87 o 18 2 0 511.17 488.86 27.67 o 19 2 0 146.76 175.87 27.86 o 1 3 0 36427.18 35218.61 146.37 o 2 3 0 1962.54 1928.78 44.59 o 3 3 0 49.22 61.24 27.40 o 4 3 0 50.56 19.21 45.30 o 5 3 0 105.93 90.27 10.46 o 6 3 0 1550.97 1581.18 51.21 o 7 3 0 1507.35 1207.62 52.51 o 8 3 0 3198.67 3246.46 191.61 o 9 3 0 970.77 1021.00 55.21 o 10 3 0 6103.57 6147.22 106.86 o 11 3 0 806.63 837.27 44.91 o 12 3 0 820.45 859.37 51.04 o 13 3 0 2053.33 1979.72 82.00 o 14 3 0 265.17 214.68 18.95 o 15 3 0 587.02 662.72 37.71 o 16 3 0 45.46 57.76 54.13 o 17 3 0 493.30 588.93 29.84 o 18 3 0 153.05 131.40 58.64 o 0 4 0 18090.16 17950.21 170.74 o 1 4 0 3009.07 3325.47 89.24 o 2 4 0 160.96 165.46 10.30 o 3 4 0 670.17 767.00 39.91 o 4 4 0 701.58 785.51 37.18 o 5 4 0 4253.84 4097.53 72.62 o 6 4 0 415.01 454.45 26.17 o 7 4 0 8744.51 8144.65 135.87 o 8 4 0 847.77 1040.16 51.60 o 9 4 0 6391.14 6233.12 107.55 o 10 4 0 247.49 261.86 31.94 o 11 4 0 1411.19 1526.87 202.53 o 12 4 0 292.09 268.60 64.17 o 13 4 0 38.58 12.83 51.88 o 14 4 0 658.93 708.99 36.17 o 15 4 0 4.97 -14.43 53.99 o 16 4 0 231.63 220.66 21.93 o 17 4 0 60.73 102.19 59.22 o 18 4 0 46.28 82.12 60.50 o 1 5 0 6.78 9.78 45.00 o 2 5 0 558.78 550.99 30.63 o 3 5 0 10639.46 10165.59 111.92 o 4 5 0 809.80 694.13 36.56 o 5 5 0 6722.46 6462.13 137.42 o 6 5 0 104.31 156.03 90.07 o 7 5 0 3.86 57.02 39.79 o 8 5 0 1092.03 1243.68 61.40 o 9 5 0 310.76 296.74 20.27 o 10 5 0 37.10 27.98 75.94 o 11 5 0 295.73 315.97 20.39 o 12 5 0 653.60 649.58 30.34 o 13 5 0 54.65 39.86 80.31 o 14 5 0 648.41 634.14 30.21 o 15 5 0 363.36 354.74 103.36 o 16 5 0 95.38 118.49 58.04 o 17 5 0 159.40 132.39 28.53 o 0 6 0 5.52 -12.16 53.52 o 1 6 0 13.93 43.04 28.31 o 2 6 0 3779.02 3756.32 79.05 o 3 6 0 36.08 158.46 133.32 o 4 6 0 1303.24 1369.65 73.60 o 5 6 0 55.14 70.72 20.27 o 6 6 0 12.54 -49.29 90.16 o 7 6 0 12.39 23.48 45.63 o 8 6 0 1007.86 969.83 52.19 o 9 6 0 1085.97 1253.22 66.90 o 10 6 0 471.55 434.45 21.44 o 11 6 0 896.29 879.20 48.11 o 12 6 0 212.56 270.64 68.82 o 13 6 0 88.13 109.38 57.31 o 14 6 0 235.06 244.00 23.00 o 15 6 0 20.14 70.36 56.03 o 16 6 0 31.85 115.99 64.81 o 1 7 0 3953.28 3983.50 90.67 o 2 7 0 44.06 135.31 26.32 o 3 7 0 160.56 210.76 17.32 o 4 7 0 246.80 223.66 56.21 o 5 7 0 174.02 177.26 27.53 o 6 7 0 149.88 182.55 18.23 o 7 7 0 390.96 363.81 23.47 o 8 7 0 1829.48 1895.12 77.42 o 9 7 0 259.74 245.03 47.42 o 10 7 0 735.87 690.40 51.39 o 11 7 0 215.93 194.98 22.26 o 12 7 0 25.05 -60.65 60.65 o 13 7 0 48.35 69.53 59.06 o 14 7 0 61.12 52.50 110.71 o 15 7 0 60.38 -67.66 67.66 o 0 8 0 70.81 126.74 25.79 o 1 8 0 54.43 55.95 23.55 o 2 8 0 581.94 587.21 37.16 o 3 8 0 323.45 352.31 48.15 o 4 8 0 2292.23 2138.98 83.07 o 5 8 0 260.94 305.04 20.85 o 6 8 0 1.72 -11.56 51.67 o 7 8 0 333.89 258.71 59.05 o 8 8 0 328.33 315.67 21.39 o 9 8 0 192.33 148.94 28.05 o 10 8 0 63.85 -10.03 62.27 o 11 8 0 127.40 120.86 59.51 o 12 8 0 45.39 -51.76 63.39 o 13 8 0 320.52 321.94 24.43 o 14 8 0 69.77 -46.08 134.60 o 1 9 0 56.77 95.90 31.58 o 2 9 0 2312.08 1998.49 90.09 o 3 9 0 26.97 -40.10 57.32 o 4 9 0 974.61 918.62 50.42 o 5 9 0 1.56 38.99 58.33 o 6 9 0 23.17 34.44 26.62 o 7 9 0 172.73 263.68 22.42 o 8 9 0 0.10 38.78 60.66 o 9 9 0 9.61 16.84 65.05 o 10 9 0 13.65 -44.31 61.74 o 11 9 0 104.25 44.72 66.57 o 12 9 0 38.81 -1.82 65.85 o 0 10 0 288.98 317.20 36.05 o 1 10 0 463.21 439.14 30.80 o 2 10 0 116.85 101.69 96.11 o 3 10 0 694.92 635.02 34.33 o 4 10 0 1202.31 1250.80 67.46 o 5 10 0 32.77 48.95 36.16 o 6 10 0 86.54 123.19 62.79 o 7 10 0 199.11 216.72 32.30 o 8 10 0 1093.26 980.74 68.81 o 9 10 0 160.88 122.08 32.71 o 10 10 0 236.83 201.39 33.48 o 1 11 0 0.74 48.82 67.81 o 2 11 0 117.92 92.54 77.87 o 3 11 0 33.86 -71.87 71.87 o 4 11 0 38.35 114.83 63.41 o 5 11 0 1.77 16.87 76.57 o 6 11 0 14.70 48.20 59.44 o 7 11 0 0.13 54.19 63.18 o 8 11 0 0.11 -39.55 71.15 o 0 12 0 213.48 239.50 39.42 o 1 12 0 11.05 -39.56 75.49 o 2 12 0 86.96 90.95 81.39 o -19 1 1 4.87 81.74 78.82 o -18 1 1 47.26 -27.42 74.22 o -17 1 1 0.31 52.08 72.87 o -16 1 1 65.67 65.85 66.64 o -15 1 1 1.88 -63.51 63.51 o -14 1 1 517.83 532.13 43.32 o -13 1 1 139.28 158.48 23.50 o -12 1 1 252.71 281.08 25.80 o -11 1 1 90.93 87.87 20.11 o -10 1 1 15.44 60.57 50.29 o -9 1 1 148.31 200.88 19.69 o -8 1 1 5429.73 5181.03 115.32 o -7 1 1 1540.39 1351.41 64.12 o -6 1 1 10881.12 11012.64 136.79 o -5 1 1 546.26 628.81 46.95 o -4 1 1 7282.10 6624.68 88.50 o -3 1 1 18169.11 18622.47 123.53 o -2 1 1 1108.98 1240.12 35.82 o -1 1 1 5.56 33.45 20.37 o 0 1 1 6517.00 6269.72 53.38 o 1 1 1 5043.42 4650.44 50.16 o 2 1 1 10247.73 9787.36 85.80 o 3 1 1 6204.54 7054.44 91.79 o 4 1 1 3.55 6.20 43.69 o 5 1 1 5430.61 5514.10 100.31 o 6 1 1 1240.75 1375.62 63.43 o 7 1 1 796.60 912.09 59.46 o 8 1 1 15.43 -47.18 47.18 o 9 1 1 1492.51 1571.64 81.78 o 10 1 1 403.85 417.42 38.15 o 11 1 1 462.63 426.13 30.97 o 12 1 1 9.30 34.54 21.73 o 13 1 1 126.57 134.08 68.08 o 14 1 1 116.14 147.12 24.06 o 15 1 1 494.64 477.85 28.75 o 16 1 1 104.32 98.42 26.79 o 17 1 1 17.63 58.29 73.79 o 18 1 1 241.75 140.28 93.19 o 19 1 1 12.76 -15.74 90.37 o -19 2 1 7.38 -48.76 73.01 o -18 2 1 197.92 178.86 29.62 o -17 2 1 0.10 61.60 67.63 o -16 2 1 533.36 567.72 38.22 o -15 2 1 0.89 -69.19 69.19 o -14 2 1 0.14 0.00 60.67 o -13 2 1 40.56 19.19 23.23 o -12 2 1 139.64 141.65 22.36 o -11 2 1 503.42 536.17 36.21 o -10 2 1 369.82 296.31 21.01 o -9 2 1 26.17 19.67 43.12 o -8 2 1 346.19 484.74 39.68 o -7 2 1 5217.50 5515.24 114.19 o -6 2 1 4442.87 4569.69 97.37 o -5 2 1 1452.12 1609.97 61.08 o -4 2 1 1058.55 1107.16 53.48 o -3 2 1 835.43 871.53 44.27 o -2 2 1 7886.58 7575.57 87.22 o -1 2 1 1057.43 1068.85 41.11 o 0 2 1 7764.28 7358.00 78.41 o 1 2 1 16575.13 16460.74 116.05 o 2 2 1 20300.13 20128.75 137.09 o 3 2 1 1935.38 2093.68 58.54 o 4 2 1 14.37 69.84 38.87 o 5 2 1 5273.79 5067.46 100.71 o 6 2 1 562.61 462.45 40.13 o 7 2 1 637.29 640.58 52.51 o 8 2 1 0.84 26.11 49.97 o 9 2 1 356.80 424.50 31.06 o 10 2 1 21.11 -8.37 57.61 o 11 2 1 234.25 243.89 23.59 o 12 2 1 634.40 611.53 46.80 o 13 2 1 78.93 89.55 25.04 o 14 2 1 457.07 348.20 43.25 o 15 2 1 161.76 158.25 28.35 o 16 2 1 138.67 218.99 28.96 o 17 2 1 128.71 68.90 31.19 o 18 2 1 2.68 -65.47 83.53 o 19 2 1 60.85 43.94 96.41 o -18 3 1 224.65 222.65 30.59 o -17 3 1 414.11 417.17 40.14 o -16 3 1 203.10 153.99 80.49 o -15 3 1 372.68 351.94 30.26 o -14 3 1 10.78 48.12 65.83 o -13 3 1 1.91 -30.11 65.66 o -12 3 1 218.84 216.75 24.15 o -11 3 1 169.79 234.49 23.25 o -10 3 1 1292.74 1239.47 81.53 o -9 3 1 522.75 646.18 52.67 o -8 3 1 4014.79 4436.24 116.74 o -7 3 1 3098.78 2990.51 96.09 o -6 3 1 1997.18 1693.22 72.00 o -5 3 1 894.35 962.24 56.27 o -4 3 1 48.21 69.17 12.93 o -3 3 1 381.42 403.42 31.37 o -2 3 1 5863.64 5786.06 93.34 o -1 3 1 100.24 158.47 13.83 o 0 3 1 15476.38 15997.11 141.30 o 1 3 1 10128.44 10817.41 120.42 o 2 3 1 9021.74 8944.64 112.96 o 3 3 1 616.99 611.35 47.54 o 4 3 1 2461.86 2527.81 74.28 o 5 3 1 1191.86 934.53 59.25 o 6 3 1 6305.53 6441.29 125.69 o 7 3 1 715.38 668.78 52.75 o 8 3 1 105.33 28.89 53.73 o 9 3 1 661.78 668.75 55.76 o 10 3 1 105.76 131.49 23.95 o 11 3 1 9.11 52.77 70.21 o 12 3 1 43.00 53.72 25.18 o 13 3 1 6.36 55.68 73.02 o 14 3 1 0.10 122.31 66.42 o 15 3 1 546.24 577.33 44.47 o 16 3 1 141.73 54.02 83.94 o 17 3 1 118.55 -19.40 90.60 o 18 3 1 21.06 -94.44 94.44 o -18 4 1 1.50 -84.66 84.66 o -17 4 1 0.61 9.56 72.67 o -16 4 1 1.74 -23.01 62.90 o -15 4 1 6.53 -48.27 70.63 o -14 4 1 253.73 236.99 27.39 o -13 4 1 1176.17 1269.67 97.61 o -12 4 1 153.34 170.08 26.48 o -11 4 1 1882.63 1927.66 109.23 o -10 4 1 72.60 89.04 60.16 o -9 4 1 808.69 723.23 61.07 o -8 4 1 23.27 56.47 51.26 o -7 4 1 523.44 521.88 46.07 o -6 4 1 21.13 44.98 40.58 o -5 4 1 577.89 586.44 45.25 o -4 4 1 7179.61 7109.59 124.43 o -3 4 1 3812.69 3696.67 90.34 o -2 4 1 43.57 41.07 13.15 o -1 4 1 3542.33 3721.22 86.53 o 0 4 1 1513.47 1596.55 64.86 o 1 4 1 9.21 22.07 42.55 o 2 4 1 3709.90 4171.16 94.23 o 3 4 1 5.91 29.36 44.32 o 4 4 1 4551.76 4686.06 104.38 o 5 4 1 2279.98 2093.47 81.32 o 6 4 1 359.72 323.40 18.63 o 7 4 1 624.57 740.11 53.75 o 8 4 1 4143.50 4326.33 126.28 o 9 4 1 666.81 578.59 45.35 o 10 4 1 3727.52 3844.63 136.54 o 11 4 1 10.62 -75.57 75.57 o 12 4 1 660.93 592.94 34.56 o 13 4 1 328.38 332.70 29.53 o 14 4 1 78.77 93.70 29.60 o 15 4 1 239.39 155.23 87.07 o 16 4 1 98.65 150.41 85.04 o 17 4 1 289.12 129.77 102.65 o 18 4 1 179.70 106.35 105.43 o -17 5 1 194.85 -44.88 95.71 o -16 5 1 64.71 120.01 74.46 o -15 5 1 24.83 124.14 75.16 o -14 5 1 333.35 337.75 29.61 o -13 5 1 0.42 95.56 66.64 o -12 5 1 825.93 901.02 57.38 o -11 5 1 63.19 7.31 71.08 o -10 5 1 598.82 519.91 33.05 o -9 5 1 50.23 99.26 65.67 o -8 5 1 1196.54 1217.57 83.24 o -7 5 1 383.73 360.78 29.50 o -6 5 1 104.00 145.64 17.89 o -5 5 1 428.29 362.13 33.99 o -4 5 1 614.07 703.70 49.29 o -3 5 1 1230.59 908.72 65.99 o -2 5 1 381.13 328.45 28.29 o -1 5 1 277.49 291.27 24.77 o 0 5 1 6138.47 6160.07 121.71 o 1 5 1 423.01 371.77 30.67 o 2 5 1 1180.61 1094.71 70.08 o 3 5 1 558.34 432.76 37.00 o 4 5 1 1354.57 1385.54 76.07 o 5 5 1 0.19 -35.98 54.01 o 6 5 1 2520.75 2454.56 96.34 o 7 5 1 2471.09 2558.36 104.25 o 8 5 1 207.17 338.98 36.06 o 9 5 1 1890.71 1815.06 106.39 o 10 5 1 1062.52 1146.11 84.48 o 11 5 1 745.21 753.01 61.51 o 12 5 1 1627.02 1595.69 116.30 o 13 5 1 97.17 83.92 89.32 o 14 5 1 4.47 154.98 80.17 o 15 5 1 1.57 79.61 79.61 o 16 5 1 335.88 327.06 36.76 o 17 5 1 83.23 0.00 102.87 o -16 6 1 444.65 501.54 52.90 o -15 6 1 454.31 500.31 52.19 o -14 6 1 46.37 4.70 72.88 o -13 6 1 14.16 -71.51 71.51 o -12 6 1 255.91 212.32 26.91 o -11 6 1 261.04 245.72 28.80 o -10 6 1 262.17 368.62 32.36 o -9 6 1 2056.96 2193.26 111.19 o -8 6 1 296.84 322.17 27.76 o -7 6 1 6431.50 6668.45 160.94 o -6 6 1 568.97 571.56 49.46 o -5 6 1 1662.17 1944.94 92.22 o -4 6 1 67.20 5.34 55.19 o -3 6 1 1836.97 1849.67 83.65 o -2 6 1 115.67 72.26 49.91 o -1 6 1 999.34 850.18 67.90 o 0 6 1 5233.76 4979.38 121.76 o 1 6 1 1970.51 1945.55 88.31 o 2 6 1 5222.73 4958.28 123.64 o 3 6 1 716.60 677.20 58.07 o 4 6 1 1756.57 1908.00 93.05 o 5 6 1 2546.44 2286.47 105.85 o 6 6 1 1250.93 1157.22 85.93 o 7 6 1 852.95 741.41 45.58 o 8 6 1 563.00 541.49 37.64 o 9 6 1 1356.30 1223.22 85.36 o 10 6 1 2.81 51.84 75.54 o 11 6 1 1453.57 1428.90 113.61 o 12 6 1 327.57 422.52 32.48 o 13 6 1 29.45 -4.62 85.93 o 14 6 1 681.71 776.41 55.32 o 15 6 1 321.95 316.63 36.94 o 16 6 1 331.36 404.25 38.94 o -15 7 1 147.15 91.26 94.63 o -14 7 1 6.81 15.46 80.25 o -13 7 1 209.95 268.03 31.32 o -12 7 1 296.89 254.70 32.00 o -11 7 1 452.79 460.00 38.96 o -10 7 1 514.01 542.00 31.22 o -9 7 1 1234.92 1065.00 79.93 o -8 7 1 606.75 446.07 42.78 o -7 7 1 130.25 90.19 24.43 o -6 7 1 1764.39 1694.27 101.11 o -5 7 1 2133.41 2198.66 105.56 o -4 7 1 527.29 626.43 51.76 o -3 7 1 5196.59 5438.45 145.14 o -2 7 1 182.14 228.44 23.83 o -1 7 1 5377.23 5635.63 144.45 o 0 7 1 4639.94 5060.90 136.90 o 1 7 1 2039.89 2163.24 102.97 o 2 7 1 2311.87 2257.00 108.31 o 3 7 1 19.06 59.35 62.20 o 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