#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013540.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_2013540_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 104.370 _cell_angle_gamma 90.000 _cell_length_a 15.4080 _cell_length_b 12.6270 _cell_length_c 20.3800 _exptl_crystal_F_000 1700.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file av1148IVsup3.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' CH776 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.65 _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 111968.23 129082.13 939.74 o 3 0 0 1424.44 1151.91 40.01 o 4 0 0 23953.21 24214.20 564.39 o 5 0 0 2559.32 2562.91 71.00 o 6 0 0 20038.38 21054.64 628.21 o 7 0 0 1891.54 2091.05 67.43 o 8 0 0 2871.79 2843.66 74.31 o 9 0 0 1248.64 861.40 46.94 o 10 0 0 16.09 -17.48 44.99 o 11 0 0 1183.87 1239.90 103.40 o 12 0 0 60.42 29.78 47.55 o 13 0 0 371.81 534.41 41.22 o 14 0 0 14.72 6.35 44.31 o 15 0 0 682.31 680.03 37.01 o 16 0 0 2.76 -51.11 51.11 o 17 0 0 3.08 40.67 49.01 o 1 1 0 18442.28 16388.31 1228.36 o 2 1 0 24.32 -26.83 26.83 o 3 1 0 11315.32 10400.92 542.19 o 4 1 0 554.97 457.61 25.27 o 5 1 0 75.55 5.00 36.44 o 6 1 0 323.70 305.49 17.18 o 7 1 0 5001.85 4542.45 84.35 o 8 1 0 610.33 727.30 46.94 o 9 1 0 760.78 776.63 57.14 o 10 1 0 426.18 504.54 32.04 o 11 1 0 1169.07 1329.53 66.81 o 12 1 0 481.35 421.57 35.51 o 13 1 0 242.99 209.41 19.19 o 14 1 0 124.52 171.31 33.10 o 15 1 0 108.45 46.43 56.52 o 16 1 0 20.87 34.60 47.12 o 17 1 0 0.80 46.20 84.56 o 0 2 0 8266.72 9025.11 92.70 o 1 2 0 1115.02 926.03 33.69 o 2 2 0 17725.83 15761.87 828.29 o 3 2 0 16.40 61.49 35.36 o 4 2 0 13114.47 13132.01 577.58 o 5 2 0 1206.33 1338.97 50.91 o 6 2 0 2.15 -39.09 39.09 o 7 2 0 448.90 487.71 48.96 o 8 2 0 1839.52 2134.71 108.30 o 9 2 0 92.94 39.06 38.77 o 10 2 0 590.72 456.43 27.06 o 11 2 0 35.83 51.89 54.47 o 12 2 0 2230.61 1806.40 86.91 o 13 2 0 47.67 99.32 45.25 o 14 2 0 115.71 98.86 49.09 o 15 2 0 7.44 36.82 47.08 o 16 2 0 26.11 68.85 46.83 o 17 2 0 3.33 -51.88 51.88 o 1 3 0 2255.05 2520.15 70.27 o 2 3 0 5613.80 5576.21 72.22 o 3 3 0 4862.20 5247.26 158.62 o 4 3 0 1219.61 1458.67 51.48 o 5 3 0 1048.36 1146.13 49.19 o 6 3 0 29.31 52.42 19.04 o 7 3 0 247.60 376.55 23.62 o 8 3 0 0.38 -21.92 59.08 o 9 3 0 150.19 185.09 43.65 o 10 3 0 294.77 326.62 25.04 o 11 3 0 458.71 506.91 35.80 o 12 3 0 257.55 265.63 27.14 o 13 3 0 41.83 57.30 45.85 o 14 3 0 19.54 61.13 55.97 o 15 3 0 75.64 53.33 51.60 o 16 3 0 6.08 -27.91 47.90 o 17 3 0 43.55 -8.04 49.80 o 0 4 0 520.88 504.07 35.76 o 1 4 0 149.01 114.78 24.17 o 2 4 0 1511.18 1470.47 51.92 o 3 4 0 1127.12 937.88 47.13 o 4 4 0 9093.96 9658.86 212.81 o 5 4 0 124.89 10.99 38.57 o 6 4 0 1304.49 1039.32 53.18 o 7 4 0 799.58 828.48 60.37 o 8 4 0 3095.36 3158.45 116.02 o 9 4 0 43.56 36.55 44.23 o 10 4 0 1793.38 1417.40 76.80 o 11 4 0 71.79 86.07 47.62 o 12 4 0 62.54 70.90 49.03 o 13 4 0 29.89 -22.65 54.98 o 14 4 0 155.01 178.95 37.37 o 15 4 0 192.96 183.61 20.21 o 16 4 0 34.96 29.02 69.11 o 17 4 0 11.36 8.13 68.03 o 1 5 0 39305.98 39198.32 209.61 o 2 5 0 163.01 40.36 36.57 o 3 5 0 23625.14 22646.38 242.71 o 4 5 0 90.79 40.14 42.13 o 5 5 0 6984.19 7349.61 148.05 o 6 5 0 22.44 19.15 18.75 o 7 5 0 8736.35 8193.40 310.22 o 8 5 0 515.38 544.35 27.67 o 9 5 0 918.84 1029.35 53.39 o 10 5 0 405.60 414.60 26.50 o 11 5 0 5.78 12.63 67.47 o 12 5 0 225.00 295.50 21.09 o 13 5 0 127.66 158.31 25.50 o 14 5 0 393.44 539.27 31.42 o 15 5 0 13.89 -36.18 54.10 o 16 5 0 91.07 89.76 26.28 o 0 6 0 1534.38 1789.22 86.34 o 1 6 0 1122.24 928.56 51.74 o 2 6 0 3348.96 3733.47 99.77 o 3 6 0 1273.41 1161.75 92.59 o 4 6 0 281.17 142.80 28.36 o 5 6 0 118.89 166.69 33.07 o 6 6 0 1037.35 1013.87 52.73 o 7 6 0 83.46 -19.65 45.68 o 8 6 0 1537.29 1432.81 83.19 o 9 6 0 82.76 22.84 24.31 o 10 6 0 196.63 176.99 57.92 o 11 6 0 97.89 32.26 48.36 o 12 6 0 9.65 63.31 43.06 o 13 6 0 56.59 -2.43 94.71 o 14 6 0 9.61 25.26 48.66 o 15 6 0 68.91 -43.77 51.83 o 16 6 0 2.15 -3.92 51.66 o 1 7 0 1540.21 1721.23 64.50 o 2 7 0 1232.82 1327.19 76.41 o 3 7 0 438.82 322.01 18.62 o 4 7 0 737.67 692.90 38.00 o 5 7 0 14.09 7.66 63.89 o 6 7 0 0.38 -41.77 54.87 o 7 7 0 32.17 13.65 67.60 o 8 7 0 28.59 31.61 93.82 o 9 7 0 684.10 824.63 49.62 o 10 7 0 0.97 41.31 44.38 o 11 7 0 401.57 527.10 46.62 o 12 7 0 5.00 3.86 47.93 o 13 7 0 177.38 208.97 20.89 o 14 7 0 6.72 27.60 49.79 o 15 7 0 7.62 6.93 51.30 o 0 8 0 283.22 430.05 26.88 o 1 8 0 50.31 -10.71 52.64 o 2 8 0 287.57 274.18 17.83 o 3 8 0 0.13 38.34 63.87 o 4 8 0 59.12 46.76 45.20 o 5 8 0 1.19 11.53 21.79 o 6 8 0 195.95 154.64 58.61 o 7 8 0 3.80 -24.06 100.21 o 8 8 0 14.69 21.02 47.61 o 9 8 0 3.30 -14.55 47.83 o 10 8 0 3.05 5.70 44.56 o 11 8 0 16.75 9.69 75.67 o 12 8 0 0.20 -27.81 47.99 o 13 8 0 7.23 -62.23 62.23 o 14 8 0 13.49 27.65 45.01 o 15 8 0 2.28 6.17 28.26 o 1 9 0 31.29 40.25 29.54 o 2 9 0 3.46 16.48 47.67 o 3 9 0 155.33 210.06 60.63 o 4 9 0 14.48 6.28 49.45 o 5 9 0 14.97 63.06 44.31 o 6 9 0 59.17 125.27 43.19 o 7 9 0 679.87 866.34 49.82 o 8 9 0 315.36 290.48 22.99 o 9 9 0 252.59 389.88 22.44 o 10 9 0 29.30 4.59 49.64 o 11 9 0 90.51 98.59 49.53 o 12 9 0 30.66 11.29 46.88 o 13 9 0 60.49 96.36 26.95 o 14 9 0 48.15 74.61 66.65 o 0 10 0 1697.87 1886.65 114.80 o 1 10 0 4.07 -8.99 53.16 o 2 10 0 4055.66 4141.33 108.42 o 3 10 0 108.52 93.63 52.52 o 4 10 0 688.34 767.24 38.88 o 5 10 0 84.67 115.41 33.54 o 6 10 0 716.11 773.09 37.53 o 7 10 0 216.89 249.00 19.76 o 8 10 0 277.65 269.42 21.22 o 9 10 0 84.46 22.32 52.66 o 10 10 0 40.91 103.05 49.19 o 11 10 0 52.73 69.80 49.95 o 12 10 0 0.81 -48.76 50.24 o 13 10 0 118.67 151.64 27.94 o 1 11 0 1043.39 1170.86 73.72 o 2 11 0 3.96 -63.32 71.80 o 3 11 0 351.35 384.47 36.92 o 4 11 0 10.74 -12.67 48.09 o 5 11 0 486.35 392.79 22.10 o 6 11 0 18.96 46.47 60.92 o 7 11 0 123.62 23.16 49.40 o 8 11 0 7.49 29.37 70.47 o 9 11 0 106.46 136.40 25.08 o 10 11 0 27.75 26.67 85.45 o 11 11 0 1.91 -1.88 63.13 o 12 11 0 8.46 2.82 26.40 o 0 12 0 82.42 78.93 28.14 o 1 12 0 2.07 -25.31 49.11 o 2 12 0 25.59 -3.39 56.73 o 3 12 0 0.23 -9.58 46.72 o 4 12 0 9.51 -29.24 46.94 o 5 12 0 0.46 4.92 83.42 o 6 12 0 28.26 58.04 45.73 o 7 12 0 20.40 -12.36 67.63 o 8 12 0 0.07 41.36 46.67 o 9 12 0 2.42 18.57 47.03 o 10 12 0 35.04 61.30 63.61 o 1 13 0 83.91 107.25 26.56 o 2 13 0 0.00 3.88 89.09 o 3 13 0 11.46 33.70 49.42 o 4 13 0 4.53 28.10 24.76 o 5 13 0 0.51 -33.72 48.67 o 6 13 0 5.63 10.26 49.71 o 7 13 0 32.43 -50.76 50.76 o 8 13 0 15.35 21.06 50.45 o 0 14 0 81.19 58.12 63.72 o 1 14 0 1.39 65.29 47.56 o 2 14 0 0.44 -69.68 77.23 o 3 14 0 0.07 -21.97 57.35 o 4 14 0 5.51 41.96 46.02 o 5 14 0 2.54 -19.46 23.37 o 6 14 0 19.43 -32.52 47.88 o -17 1 1 25.62 45.24 69.72 o -16 1 1 68.83 -27.44 72.47 o -15 1 1 66.06 -7.44 67.84 o -14 1 1 33.76 7.13 61.79 o -13 1 1 24.44 30.57 64.74 o -12 1 1 54.31 93.83 65.29 o -11 1 1 114.95 49.05 61.66 o -10 1 1 401.09 412.54 25.83 o -9 1 1 167.10 237.84 22.13 o -8 1 1 177.07 244.37 21.43 o -7 1 1 407.56 500.85 40.30 o -6 1 1 604.40 580.28 44.88 o -5 1 1 153.45 29.45 52.09 o -4 1 1 629.77 672.73 48.14 o -3 1 1 25380.93 24886.20 166.60 o -2 1 1 1653.88 1191.81 47.62 o -1 1 1 1203.84 1559.90 41.27 o 0 1 1 304.46 236.37 21.13 o 1 1 1 1197.98 1363.98 42.59 o 2 1 1 66.21 62.37 38.39 o 3 1 1 7628.16 7955.05 111.16 o 4 1 1 588.33 466.18 42.40 o 5 1 1 23934.71 22977.96 218.25 o 6 1 1 1009.72 1179.11 80.16 o 7 1 1 11310.37 10928.29 178.18 o 8 1 1 51.70 88.44 51.84 o 9 1 1 2267.84 1820.42 97.61 o 10 1 1 281.41 335.68 35.92 o 11 1 1 2885.75 2731.54 125.96 o 12 1 1 249.08 275.12 29.24 o 13 1 1 603.76 607.99 48.19 o 14 1 1 49.06 77.41 73.68 o 15 1 1 248.93 274.58 32.56 o 16 1 1 7.86 50.65 69.36 o 17 1 1 23.97 -79.24 79.24 o -17 2 1 7.11 25.07 69.43 o -16 2 1 28.00 47.70 70.93 o -15 2 1 340.57 382.45 33.09 o -14 2 1 16.80 21.87 66.14 o -13 2 1 4.94 -70.71 70.71 o -12 2 1 134.49 118.39 26.34 o -11 2 1 461.36 470.09 34.93 o -10 2 1 616.72 676.96 55.91 o -9 2 1 697.44 800.90 61.90 o -8 2 1 5432.79 4991.91 127.09 o -7 2 1 1160.91 974.09 70.50 o -6 2 1 1388.53 1273.82 74.06 o -5 2 1 985.31 829.34 64.93 o -4 2 1 24.83 131.64 19.84 o -3 2 1 981.94 710.58 50.31 o -2 2 1 21878.52 20238.51 147.57 o -1 2 1 241.71 207.58 15.71 o 0 2 1 154962.67 176043.14 1540.88 o 1 2 1 57.29 54.01 40.55 o 2 2 1 18160.87 17793.78 143.56 o 3 2 1 8462.05 8539.60 115.83 o 4 2 1 20305.79 21096.76 193.78 o 5 2 1 2678.61 2675.80 90.07 o 6 2 1 10979.23 11479.36 173.13 o 7 2 1 1805.52 1433.40 87.12 o 8 2 1 2037.04 1785.95 94.49 o 9 2 1 253.02 201.39 25.01 o 10 2 1 960.44 914.20 66.29 o 11 2 1 625.89 772.83 68.76 o 12 2 1 9.29 131.50 68.64 o 13 2 1 321.18 379.69 28.42 o 14 2 1 162.50 197.89 29.21 o 15 2 1 384.78 407.11 32.02 o 16 2 1 1.01 -41.71 69.69 o 17 2 1 13.10 33.88 27.79 o -17 3 1 2.54 4.26 73.87 o -16 3 1 20.94 28.32 69.42 o -15 3 1 24.49 96.57 70.89 o -14 3 1 83.05 159.13 26.31 o -13 3 1 61.71 146.40 24.64 o -12 3 1 266.44 318.10 28.81 o -11 3 1 744.55 841.78 66.46 o -10 3 1 3.01 10.55 23.28 o -9 3 1 1490.86 1157.63 88.41 o -8 3 1 1153.52 1135.10 82.51 o -7 3 1 4940.59 5031.62 130.21 o -6 3 1 54.68 -15.90 54.44 o -5 3 1 6805.69 6310.86 125.85 o -4 3 1 1627.49 2002.17 75.83 o -3 3 1 1097.12 683.34 51.57 o -2 3 1 1202.97 1087.68 62.53 o -1 3 1 10097.65 10643.95 123.61 o 0 3 1 1492.74 1430.60 62.86 o 1 3 1 25278.65 24403.45 183.81 o 2 3 1 369.98 291.36 23.17 o 3 3 1 31499.65 29988.57 221.28 o 4 3 1 1127.00 1348.36 69.44 o 5 3 1 54.45 47.28 18.57 o 6 3 1 64.90 83.61 54.05 o 7 3 1 3665.63 3589.36 116.96 o 8 3 1 81.84 190.28 23.22 o 9 3 1 35.02 113.71 24.21 o 10 3 1 315.24 341.23 30.78 o 11 3 1 134.11 20.46 73.37 o 12 3 1 534.02 608.86 58.13 o 13 3 1 4.83 22.40 67.21 o 14 3 1 437.85 447.77 46.08 o 15 3 1 0.47 64.06 66.92 o 16 3 1 62.80 45.59 68.01 o 17 3 1 3.16 -47.22 66.64 o -17 4 1 21.42 -61.49 79.62 o -16 4 1 2.03 62.32 62.32 o -15 4 1 1.81 -73.90 73.90 o -14 4 1 0.74 -11.39 67.70 o -13 4 1 44.29 -10.95 63.84 o -12 4 1 110.84 120.60 26.15 o -11 4 1 38.13 36.18 24.70 o -10 4 1 19.38 41.87 65.05 o -9 4 1 74.47 24.50 64.13 o -8 4 1 1554.95 1740.99 96.84 o -7 4 1 54.02 93.60 20.95 o -6 4 1 1203.41 1318.86 77.89 o -5 4 1 1230.19 1227.05 76.14 o -4 4 1 379.21 304.60 31.28 o -3 4 1 18.75 7.18 49.86 o -2 4 1 1569.77 1579.35 72.76 o -1 4 1 648.16 644.87 47.13 o 0 4 1 5888.74 5811.36 110.91 o 1 4 1 717.98 616.43 46.40 o 2 4 1 1112.26 861.24 66.19 o 3 4 1 651.28 806.92 48.98 o 4 4 1 418.82 542.33 46.88 o 5 4 1 116.09 108.45 18.95 o 6 4 1 21.66 58.88 49.97 o 7 4 1 50.21 140.37 21.46 o 8 4 1 597.23 648.25 55.30 o 9 4 1 415.71 379.61 32.15 o 10 4 1 376.87 529.97 46.06 o 11 4 1 0.56 54.75 62.66 o 12 4 1 1040.92 1263.05 88.60 o 13 4 1 1.13 115.96 62.92 o 14 4 1 196.51 69.73 73.61 o 15 4 1 6.90 44.07 65.74 o 16 4 1 14.90 -49.69 75.14 o -16 5 1 0.00 -47.35 70.07 o -15 5 1 60.57 -74.64 74.64 o -14 5 1 0.25 125.32 66.75 o -13 5 1 5.47 -73.07 73.07 o -12 5 1 56.15 50.72 61.01 o -11 5 1 2.14 27.79 64.52 o -10 5 1 0.19 43.43 62.88 o -9 5 1 123.66 167.35 25.63 o -8 5 1 57.73 75.76 67.27 o -7 5 1 27.76 102.94 58.54 o -6 5 1 110.38 67.38 20.95 o -5 5 1 0.76 19.84 50.47 o -4 5 1 135.01 216.37 20.90 o -3 5 1 2381.78 2822.77 96.05 o -2 5 1 0.74 28.84 52.50 o -1 5 1 1858.58 2399.65 89.01 o 0 5 1 1005.40 859.60 66.09 o 1 5 1 494.54 718.21 56.08 o 2 5 1 17.82 -26.24 52.09 o 3 5 1 3728.55 3228.88 100.48 o 4 5 1 27.29 -24.29 51.82 o 5 5 1 787.94 1144.24 72.92 o 6 5 1 249.90 129.96 21.55 o 7 5 1 448.10 559.71 49.92 o 8 5 1 210.24 223.77 24.68 o 9 5 1 325.73 358.52 26.30 o 10 5 1 51.74 -73.62 73.62 o 11 5 1 160.96 132.52 26.95 o 12 5 1 6.08 -43.89 65.27 o 13 5 1 135.84 95.19 70.64 o 14 5 1 32.22 31.55 68.64 o 15 5 1 13.18 -72.59 72.59 o 16 5 1 0.35 4.17 68.29 o -16 6 1 54.50 138.30 74.20 o -15 6 1 94.66 121.92 29.30 o -14 6 1 47.34 113.29 71.26 o -13 6 1 5.88 35.06 67.65 o -12 6 1 50.75 63.78 70.96 o -11 6 1 100.22 175.05 26.02 o -10 6 1 2.00 -55.74 68.50 o -9 6 1 1.43 70.45 64.36 o -8 6 1 47.01 35.31 64.79 o -7 6 1 188.77 135.32 24.15 o -6 6 1 117.63 158.93 22.50 o -5 6 1 49.71 63.27 54.65 o -4 6 1 165.85 338.00 30.10 o -3 6 1 408.77 235.90 22.39 o -2 6 1 38.78 43.42 56.28 o -1 6 1 17.05 18.75 52.34 o 0 6 1 409.39 368.86 27.97 o 1 6 1 560.59 449.05 37.10 o 2 6 1 415.68 541.39 50.95 o 3 6 1 186.72 174.71 20.48 o 4 6 1 4.42 39.60 50.33 o 5 6 1 80.66 49.53 55.35 o 6 6 1 2626.49 2495.47 103.30 o 7 6 1 55.30 14.58 61.92 o 8 6 1 2188.38 1780.18 105.70 o 9 6 1 13.36 111.79 64.17 o 10 6 1 1115.10 1144.08 82.47 o 11 6 1 30.57 7.33 70.92 o 12 6 1 80.23 102.52 70.51 o 13 6 1 0.62 82.90 63.01 o 14 6 1 111.78 114.30 75.90 o 15 6 1 29.21 130.44 72.32 o 16 6 1 5.35 17.30 71.70 o -15 7 1 70.83 139.59 82.99 o -14 7 1 130.13 145.58 29.22 o -13 7 1 2.39 -48.07 67.22 o -12 7 1 88.61 135.37 68.87 o -11 7 1 2.36 -14.84 67.98 o -10 7 1 793.80 693.70 47.91 o -9 7 1 585.54 861.55 72.69 o -8 7 1 264.34 331.50 30.56 o -7 7 1 2489.79 2361.21 111.08 o -6 7 1 22.00 -24.88 63.70 o -5 7 1 1434.11 1470.69 86.10 o -4 7 1 30.22 34.67 60.50 o -3 7 1 6287.63 6488.92 152.57 o -2 7 1 209.30 81.58 57.27 o -1 7 1 5967.70 5711.55 140.09 o 0 7 1 204.51 343.47 25.27 o 1 7 1 2908.41 2690.78 103.78 o 2 7 1 78.94 117.55 63.28 o 3 7 1 628.40 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