#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216889.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_2216889_Fobs loop_ _publ_author_name 'Gao, Shuangzhuan' 'Zhang, Jine' 'Li, Yanping' 'Zhang, Zhigang' _publ_section_title ; Chlorido(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) ; _journal_coeditor_code BG2136 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m105 _journal_volume 64 _journal_year 2008 _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 115.689 _cell_angle_gamma 90.000 _cell_length_a 12.4607 _cell_length_b 13.2382 _cell_length_c 12.9315 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bg2136Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gsz2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 456.58 _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 34028.24 39077.61 2557.65 o 4 0 0 2759.37 2561.60 174.96 o 6 0 0 2609.95 2560.65 179.11 o 8 0 0 800.66 791.31 87.19 o 10 0 0 1486.69 1444.48 174.37 o 12 0 0 134.77 70.69 65.98 o 1 1 0 4157.34 4099.52 220.39 o 2 1 0 79.94 60.48 8.36 o 3 1 0 1551.52 1660.65 80.70 o 4 1 0 1672.79 1622.06 80.39 o 5 1 0 11206.34 11494.71 537.26 o 6 1 0 794.06 853.51 49.69 o 7 1 0 114.84 109.34 22.52 o 8 1 0 245.81 264.74 29.28 o 9 1 0 607.10 703.78 59.33 o 10 1 0 233.70 338.18 54.70 o 11 1 0 250.61 313.40 59.13 o 12 1 0 1.40 44.61 47.47 o 13 1 0 3.15 14.14 77.76 o 0 2 0 1345.45 1788.93 97.49 o 1 2 0 5070.47 5331.71 287.05 o 2 2 0 910.12 1151.79 57.12 o 3 2 0 175.35 190.60 15.70 o 4 2 0 939.45 808.22 43.74 o 5 2 0 129.46 147.11 17.71 o 6 2 0 536.62 601.18 46.94 o 7 2 0 187.17 181.01 24.70 o 8 2 0 160.78 137.51 44.07 o 9 2 0 2.21 30.89 26.20 o 10 2 0 1044.35 1232.14 159.47 o 11 2 0 10.88 21.86 34.90 o 12 2 0 1.54 89.54 65.98 o 13 2 0 0.06 35.35 77.76 o 1 3 0 191.08 194.87 16.46 o 2 3 0 4248.59 4299.30 202.63 o 3 3 0 32.35 19.56 10.11 o 4 3 0 1869.75 1927.88 94.75 o 5 3 0 8877.22 8241.05 387.02 o 6 3 0 1532.48 1542.32 81.10 o 7 3 0 794.40 786.38 77.60 o 8 3 0 311.66 319.05 51.87 o 9 3 0 1342.93 1357.18 93.79 o 10 3 0 0.89 14.92 32.46 o 11 3 0 37.42 87.97 80.12 o 12 3 0 60.98 69.75 49.24 o 13 3 0 23.41 0.00 75.41 o 0 4 0 11564.80 12003.61 643.95 o 1 4 0 436.66 480.73 22.97 o 2 4 0 113.22 142.70 14.44 o 3 4 0 20.56 32.43 11.25 o 4 4 0 244.09 196.96 22.51 o 5 4 0 754.16 791.32 54.17 o 6 4 0 506.81 476.63 41.07 o 7 4 0 34.05 11.59 41.06 o 8 4 0 2.97 49.77 24.92 o 9 4 0 462.39 420.66 58.25 o 10 4 0 1145.13 1159.49 108.15 o 11 4 0 26.43 0.00 50.66 o 12 4 0 3.27 27.70 50.31 o 1 5 0 3315.25 3172.11 123.75 o 2 5 0 1935.42 1785.91 89.18 o 3 5 0 1138.00 1228.45 64.73 o 4 5 0 1378.63 1395.63 74.25 o 5 5 0 6457.12 6163.96 336.89 o 6 5 0 2387.38 2372.98 138.23 o 7 5 0 39.87 17.61 45.95 o 8 5 0 95.36 86.21 33.88 o 9 5 0 1762.38 1906.35 154.96 o 10 5 0 301.06 381.73 61.65 o 11 5 0 139.14 113.75 45.95 o 12 5 0 100.39 101.71 64.80 o 0 6 0 22700.35 23319.30 1248.45 o 1 6 0 15948.16 16510.29 626.42 o 2 6 0 2320.31 2139.75 94.99 o 3 6 0 25.30 12.13 19.73 o 4 6 0 842.21 740.71 76.28 o 5 6 0 1102.20 1161.41 81.72 o 6 6 0 130.39 205.19 39.89 o 7 6 0 973.80 778.33 78.31 o 8 6 0 74.30 9.55 32.46 o 9 6 0 102.90 34.40 37.24 o 10 6 0 70.65 122.69 50.66 o 11 6 0 252.84 361.03 64.92 o 12 6 0 1.26 47.09 52.47 o 1 7 0 69.68 63.95 15.41 o 2 7 0 92.35 91.44 16.66 o 3 7 0 36.81 34.58 22.91 o 4 7 0 880.28 774.96 59.77 o 5 7 0 2074.87 1971.96 121.53 o 6 7 0 1479.17 1377.60 114.93 o 7 7 0 654.53 545.13 66.40 o 8 7 0 15.33 43.59 41.24 o 9 7 0 249.57 306.35 58.99 o 10 7 0 37.96 52.18 56.55 o 11 7 0 10.84 0.00 47.98 o 0 8 0 517.92 477.72 41.64 o 1 8 0 1168.87 1138.14 58.09 o 2 8 0 478.84 494.46 33.39 o 3 8 0 131.64 186.07 27.05 o 4 8 0 1359.97 1257.01 85.25 o 5 8 0 157.64 130.95 36.34 o 6 8 0 0.89 14.38 25.30 o 7 8 0 4.92 43.38 47.13 o 8 8 0 9.41 0.00 33.88 o 9 8 0 13.93 0.00 39.13 o 10 8 0 126.57 88.78 53.98 o 11 8 0 4.18 0.00 47.13 o 1 9 0 2150.20 1953.38 91.31 o 2 9 0 343.23 361.92 55.78 o 3 9 0 207.68 246.00 30.67 o 4 9 0 3152.31 2952.30 150.76 o 5 9 0 158.99 225.04 37.58 o 6 9 0 1278.09 1347.70 96.57 o 7 9 0 178.92 169.50 67.16 o 8 9 0 67.68 15.49 49.48 o 9 9 0 432.11 409.65 72.35 o 10 9 0 256.20 207.79 64.13 o 0 10 0 3037.36 2459.33 228.57 o 1 10 0 1402.97 1204.87 85.62 o 2 10 0 398.89 384.82 51.36 o 3 10 0 656.58 648.37 73.23 o 4 10 0 569.90 615.48 50.68 o 5 10 0 39.76 102.17 29.49 o 6 10 0 26.44 9.79 28.34 o 7 10 0 11.77 78.15 40.80 o 8 10 0 5.15 33.48 43.94 o 9 10 0 377.13 316.78 63.75 o 10 10 0 16.05 38.81 56.36 o 1 11 0 182.05 158.54 36.57 o 2 11 0 54.04 76.01 32.06 o 3 11 0 58.61 115.75 33.96 o 4 11 0 322.92 312.12 38.85 o 5 11 0 19.65 47.20 29.93 o 6 11 0 629.40 730.27 65.03 o 7 11 0 184.55 235.68 47.36 o 8 11 0 300.79 311.03 62.33 o 9 11 0 82.41 0.00 49.90 o 0 12 0 1327.06 1237.12 162.59 o 1 12 0 374.48 435.48 64.98 o 2 12 0 23.20 71.25 33.79 o 3 12 0 167.47 220.69 62.95 o 4 12 0 53.11 70.15 51.53 o 5 12 0 253.58 305.77 44.96 o 6 12 0 196.84 149.43 40.22 o 7 12 0 5.62 36.16 35.43 o 8 12 0 47.06 41.35 47.30 o 1 13 0 9.82 53.94 44.90 o 2 13 0 7.25 0.00 45.26 o 3 13 0 35.77 89.21 48.40 o 4 13 0 308.73 382.02 64.92 o 5 13 0 5.74 0.00 41.83 o 6 13 0 820.78 792.74 81.12 o 7 13 0 35.20 47.11 39.59 o 0 14 0 47.52 181.44 77.76 o 1 14 0 912.84 865.20 99.81 o 2 14 0 34.54 119.41 56.58 o 3 14 0 112.38 126.84 91.90 o 4 14 0 41.10 105.72 48.28 o 5 14 0 33.75 126.46 49.03 o 6 14 0 45.84 48.13 52.50 o 1 15 0 29.00 133.80 58.91 o 2 15 0 85.98 169.17 140.21 o 3 15 0 12.40 0.00 91.90 o 4 15 0 122.79 188.51 101.33 o -13 0 1 30.52 51.84 77.76 o -11 0 1 77.51 150.81 65.98 o -9 0 1 278.14 302.05 45.80 o -7 0 1 13808.36 14297.15 946.42 o -5 0 1 6661.22 6434.85 429.89 o -3 0 1 5003.10 5160.83 342.41 o -1 0 1 16544.05 19534.70 1814.44 o 1 0 1 3654.39 4123.37 272.43 o 3 0 1 41252.19 45655.90 2990.04 o 5 0 1 3173.38 3261.32 223.28 o 7 0 1 625.06 646.86 64.00 o 9 0 1 1072.03 1139.10 99.97 o 11 0 1 81.26 209.72 80.12 o -13 1 1 8.69 0.00 53.22 o -12 1 1 424.73 552.07 75.80 o -11 1 1 12.84 50.32 40.90 o -10 1 1 1098.96 1177.31 87.41 o -9 1 1 709.78 812.61 66.32 o -8 1 1 41.43 36.77 21.07 o -7 1 1 374.96 386.89 32.99 o -6 1 1 12.92 34.74 15.46 o -5 1 1 67.64 54.30 13.51 o -4 1 1 3720.71 3806.27 180.85 o -3 1 1 8209.79 9014.57 420.03 o -2 1 1 7217.62 8138.07 436.71 o -1 1 1 3645.35 3593.93 236.59 o 0 1 1 13569.04 15813.78 596.75 o 1 1 1 33.37 54.28 6.22 o 2 1 1 26056.31 27495.74 1273.63 o 3 1 1 1559.71 1647.68 81.00 o 4 1 1 5924.56 5717.02 269.81 o 5 1 1 1127.57 1234.88 65.95 o 6 1 1 788.46 845.80 50.93 o 7 1 1 56.69 49.56 20.75 o 8 1 1 3.18 0.00 21.16 o 9 1 1 55.70 32.57 29.22 o 10 1 1 44.40 65.52 32.86 o 11 1 1 4.74 5.23 45.80 o 12 1 1 12.90 70.69 73.05 o -13 2 1 23.93 32.99 75.41 o -12 2 1 22.84 4.08 61.27 o -11 2 1 88.61 113.41 36.68 o -10 2 1 182.75 182.95 37.17 o -9 2 1 39.14 25.55 33.24 o -8 2 1 119.04 161.76 25.15 o -7 2 1 4072.10 3961.82 191.45 o -6 2 1 641.78 649.20 40.24 o -5 2 1 2067.57 2016.13 100.12 o -4 2 1 856.86 930.98 49.38 o -3 2 1 1383.21 1163.65 66.99 o -2 2 1 0.63 16.10 7.32 o -1 2 1 1730.48 2046.31 86.62 o 0 2 1 5268.59 5466.03 255.08 o 1 2 1 5352.00 5980.89 278.94 o 2 2 1 19087.98 20445.50 846.84 o 3 2 1 26.71 29.06 10.41 o 4 2 1 234.07 212.09 19.55 o 5 2 1 14.85 6.10 13.53 o 6 2 1 2.71 0.00 15.93 o 7 2 1 51.46 108.69 22.93 o 8 2 1 3.78 21.06 23.58 o 9 2 1 2100.39 1894.84 148.18 o 10 2 1 9.69 4.43 32.49 o 11 2 1 584.83 626.56 137.85 o 12 2 1 38.35 44.77 77.76 o -13 3 1 53.96 259.21 91.90 o -12 3 1 609.88 695.08 85.80 o -11 3 1 184.31 256.30 50.31 o -10 3 1 211.10 268.34 39.85 o -9 3 1 367.49 451.87 79.29 o -8 3 1 280.25 361.08 57.63 o -7 3 1 488.53 516.99 37.27 o -6 3 1 43.31 53.15 16.70 o -5 3 1 1359.60 1429.85 73.70 o -4 3 1 2.55 5.96 9.67 o -3 3 1 781.16 775.55 50.78 o -2 3 1 20310.92 21438.21 993.21 o -1 3 1 12396.08 13716.31 568.63 o 0 3 1 22814.66 24688.07 931.85 o 1 3 1 456.35 512.17 26.85 o 2 3 1 1178.19 1089.32 49.75 o 3 3 1 463.52 433.36 23.92 o 4 3 1 3627.96 3465.98 165.79 o 5 3 1 638.09 719.53 43.52 o 6 3 1 2566.05 2432.78 120.72 o 7 3 1 0.44 28.38 21.68 o 8 3 1 0.10 28.04 28.94 o 9 3 1 0.03 130.12 139.03 o 10 3 1 28.56 6.02 37.46 o 11 3 1 30.90 63.62 48.32 o 12 3 1 5.17 0.00 73.05 o -13 4 1 7.03 0.00 51.99 o -12 4 1 17.09 58.34 51.84 o -11 4 1 3.60 16.49 75.41 o -10 4 1 6.14 94.26 55.38 o -9 4 1 11.06 0.00 61.27 o -8 4 1 227.18 185.84 31.66 o -7 4 1 4808.35 4527.15 262.82 o -6 4 1 677.19 774.59 79.82 o -5 4 1 921.79 902.85 60.44 o -4 4 1 335.99 346.56 29.78 o -3 4 1 70.36 35.72 16.25 o -2 4 1 561.95 610.29 35.13 o -1 4 1 939.62 902.85 38.87 o 0 4 1 1052.43 1156.64 57.08 o 1 4 1 4450.16 4683.78 197.48 o 2 4 1 72.40 77.60 12.90 o 3 4 1 460.27 422.10 23.92 o 4 4 1 47.44 56.38 12.66 o 5 4 1 541.20 584.44 38.09 o 6 4 1 29.02 53.41 21.77 o 7 4 1 307.87 322.86 38.04 o 8 4 1 187.10 196.21 76.58 o 9 4 1 449.28 366.22 56.65 o 10 4 1 48.91 61.27 38.32 o 11 4 1 175.67 325.02 115.46 o 12 4 1 23.00 16.76 51.52 o -13 5 1 1.58 17.85 54.68 o -12 5 1 375.81 462.68 74.93 o -11 5 1 644.26 537.81 75.69 o -10 5 1 520.35 504.83 69.13 o -9 5 1 9.15 12.53 36.52 o -8 5 1 555.56 468.11 106.04 o -7 5 1 525.10 553.84 48.28 o -6 5 1 132.20 147.46 25.10 o -5 5 1 18.04 47.63 18.17 o -4 5 1 2697.12 2570.44 147.83 o -3 5 1 1999.27 1957.12 97.38 o -2 5 1 1265.59 1203.40 55.48 o -1 5 1 8240.72 8481.09 323.71 o 0 5 1 3539.08 3419.47 133.06 o 1 5 1 237.78 266.53 19.73 o 2 5 1 8962.96 8839.68 370.09 o 3 5 1 5154.96 4688.55 258.94 o 4 5 1 3205.86 3076.80 149.84 o 5 5 1 2758.13 2584.92 148.56 o 6 5 1 118.90 170.84 37.46 o 7 5 1 148.62 115.77 64.80 o 8 5 1 249.06 259.04 48.23 o 9 5 1 311.84 312.18 63.62 o 10 5 1 27.47 1.15 38.50 o 11 5 1 5.62 67.63 86.01 o 12 5 1 19.31 0.00 53.24 o -12 6 1 13.34 0.00 50.66 o -11 6 1 1.31 0.00 38.35 o -10 6 1 17.83 10.42 44.77 o -9 6 1 0.99 0.00 29.85 o -8 6 1 438.05 391.90 57.47 o -7 6 1 1871.11 1686.18 134.12 o -6 6 1 6131.45 5554.08 534.91 o -5 6 1 1284.29 1416.78 138.99 o -4 6 1 535.64 574.21 81.27 o -3 6 1 2801.32 2604.68 128.02 o -2 6 1 59.15 105.96 13.18 o -1 6 1 4231.69 4262.39 165.60 o 0 6 1 48.04 65.04 11.80 o 1 6 1 5.77 20.42 12.73 o 2 6 1 226.31 254.12 21.49 o 3 6 1 3132.19 3224.31 157.19 o 4 6 1 3034.06 2961.47 170.06 o 5 6 1 627.60 690.84 70.44 o 6 6 1 204.19 352.78 52.47 o 7 6 1 566.25 454.78 65.98 o 8 6 1 756.33 673.36 77.47 o 9 6 1 428.73 574.39 150.81 o 10 6 1 199.46 346.53 84.83 o 11 6 1 45.84 115.94 49.65 o -12 7 1 73.60 57.73 56.65 o -11 7 1 210.35 265.47 64.73 o -10 7 1 90.79 128.64 50.64 o -9 7 1 4.50 48.18 39.13 o -8 7 1 11.60 24.04 37.24 o -7 7 1 266.79 280.75 77.76 o -6 7 1 40.53 65.52 29.85 o -5 7 1 6.28 27.88 22.91 o -4 7 1 176.86 257.34 52.65 o -3 7 1 6.84 24.76 14.82 o -2 7 1 856.07 725.07 38.36 o -1 7 1 7847.54 7862.39 299.82 o 0 7 1 1670.40 1488.00 63.33 o 1 7 1 1423.40 1580.72 74.65 o 2 7 1 429.58 389.19 27.76 o 3 7 1 3641.33 3605.72 177.32 o 4 7 1 172.68 185.94 30.76 o 5 7 1 1132.55 993.99 117.65 o 6 7 1 493.48 528.63 104.86 o 7 7 1 471.76 481.28 63.32 o 8 7 1 32.61 26.41 35.80 o 9 7 1 48.55 42.55 90.72 o 10 7 1 18.99 0.00 46.65 o 11 7 1 276.36 279.45 69.01 o -11 8 1 76.85 41.24 49.99 o -10 8 1 18.49 29.62 46.57 o -9 8 1 762.64 682.63 159.06 o -8 8 1 6.79 9.43 34.99 o -7 8 1 883.47 870.28 107.22 o -6 8 1 2824.72 2584.78 156.83 o -5 8 1 1309.19 1165.39 82.07 o -4 8 1 492.20 503.62 72.61 o -3 8 1 1785.04 1597.81 87.66 o -2 8 1 2107.65 2040.97 93.87 o -1 8 1 1626.77 1596.98 69.14 o 0 8 1 1023.71 1011.83 47.58 o 1 8 1 221.60 276.51 25.13 o 2 8 1 85.37 89.57 21.95 o 3 8 1 128.37 141.73 26.19 o 4 8 1 830.80 918.47 66.32 o 5 8 1 55.46 34.38 27.04 o 6 8 1 5.18 3.93 29.44 o 7 8 1 281.92 328.13 167.31 o 8 8 1 712.95 747.17 86.64 o 9 8 1 362.41 390.43 77.76 o 10 8 1 173.86 118.81 69.51 o 11 8 1 284.46 190.14 61.38 o -11 9 1 278.76 380.99 75.69 o -10 9 1 269.03 338.43 70.68 o -9 9 1 214.18 220.51 57.47 o -8 9 1 861.55 809.21 115.46 o -7 9 1 202.47 174.91 64.80 o -6 9 1 197.58 189.23 66.48 o -5 9 1 364.21 353.12 89.50 o -4 9 1 34.16 65.37 24.53 o -3 9 1 197.34 209.83 36.05 o -2 9 1 1.28 77.53 20.28 o -1 9 1 6801.73 6472.03 435.72 o 0 9 1 271.66 352.54 35.91 o 1 9 1 22.87 27.78 18.07 o 2 9 1 1739.93 1735.49 95.40 o 3 9 1 1493.35 1362.24 80.39 o 4 9 1 56.32 112.99 27.22 o 5 9 1 884.16 916.56 63.31 o 6 9 1 26.60 34.10 29.43 o 7 9 1 10.31 45.95 38.32 o 8 9 1 19.12 0.00 35.56 o 9 9 1 125.53 74.90 50.64 o 10 9 1 56.18 86.85 57.68 o -10 10 1 9.89 0.00 49.65 o -9 10 1 235.85 274.09 58.91 o -8 10 1 69.68 59.80 88.37 o -7 10 1 695.20 668.19 79.98 o -6 10 1 3748.00 3512.74 206.34 o -5 10 1 339.50 346.94 40.30 o -4 10 1 129.69 142.97 32.99 o -3 10 1 1122.44 1090.23 122.78 o -2 10 1 1520.30 1446.04 98.82 o -1 10 1 321.16 325.82 49.03 o 0 10 1 98.11 57.05 24.09 o 1 10 1 128.59 228.11 42.51 o 2 10 1 654.18 738.22 106.46 o 3 10 1 50.74 81.70 26.41 o 4 10 1 765.82 729.05 55.84 o 5 10 1 352.61 369.27 40.37 o 6 10 1 2.04 38.37 28.16 o 7 10 1 369.33 295.09 58.03 o 8 10 1 286.76 254.01 59.98 o 9 10 1 69.76 82.22 54.13 o -9 11 1 21.26 73.05 68.34 o -8 11 1 8.06 17.42 69.51 o -7 11 1 485.22 602.46 65.69 o -6 11 1 127.32 160.29 34.82 o -5 11 1 1.23 24.74 28.64 o -4 11 1 0.10 0.00 29.46 o -3 11 1 96.99 82.44 37.22 o -2 11 1 20.90 50.38 54.77 o -1 11 1 886.97 968.14 76.53 o 0 11 1 66.66 142.01 49.02 o 1 11 1 1428.92 1270.16 97.76 o 2 11 1 384.01 395.93 48.73 o 3 11 1 355.31 449.19 44.19 o 4 11 1 92.71 160.18 34.60 o 5 11 1 66.85 39.42 31.29 o 6 11 1 0.62 0.00 30.46 o 7 11 1 26.15 27.63 39.75 o 8 11 1 211.75 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