#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210921.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_2210921_Fobs loop_ _publ_author_name 'Gong, Yun' 'Hu, Chang-Wen' 'Xia, Zhi-Ning' _publ_section_title ; catena-Poly[[chlorocopper(I)]-\m-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol-\k^2^N:N']] ; _journal_coeditor_code CF2058 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2997 _journal_page_last m2999 _journal_volume 62 _journal_year 2006 _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 104.771 _cell_angle_gamma 90.000 _cell_length_a 14.5486 _cell_length_b 7.5683 _cell_length_c 14.3417 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file cf2058Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060604a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.65 _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 1 0 0 4255.69 3911.56 84.91 o 2 0 0 1570.38 1546.97 25.86 o 3 0 0 1192.76 1181.45 32.82 o 4 0 0 7645.13 7691.98 153.59 o 5 0 0 9176.02 9157.19 209.46 o 6 0 0 5006.27 4890.51 80.02 o 7 0 0 1630.22 1625.75 34.69 o 8 0 0 2375.45 2274.29 46.01 o 9 0 0 4409.47 4461.15 79.50 o 10 0 0 4835.55 4850.07 86.97 o 11 0 0 132.11 127.64 18.11 o 12 0 0 4.85 -2.70 12.29 o 13 0 0 47.35 50.31 11.55 o 14 0 0 506.96 557.08 25.71 o 15 0 0 87.27 95.92 21.75 o 1 1 0 13.86 11.06 1.59 o 2 1 0 9959.31 10420.85 124.88 o 3 1 0 430.41 463.47 10.78 o 4 1 0 2996.09 2979.75 43.37 o 5 1 0 209.94 195.39 6.41 o 6 1 0 6610.53 6533.35 73.26 o 7 1 0 9416.74 9516.73 119.12 o 8 1 0 2413.96 2355.24 33.44 o 9 1 0 1386.26 1395.85 24.24 o 10 1 0 274.42 246.82 10.51 o 11 1 0 1967.07 2000.98 33.03 o 12 1 0 757.26 769.62 24.88 o 13 1 0 214.86 227.59 15.55 o 14 1 0 0.87 -7.39 8.25 o 15 1 0 398.80 423.52 25.99 o 16 1 0 870.96 988.53 54.86 o 0 2 0 1267.53 1289.70 31.12 o 1 2 0 10532.85 10323.37 109.72 o 2 2 0 9.92 10.97 3.45 o 3 2 0 1.31 8.89 3.90 o 4 2 0 18.69 25.94 3.88 o 5 2 0 562.95 541.70 13.43 o 6 2 0 330.62 328.86 11.07 o 7 2 0 377.49 332.23 10.21 o 8 2 0 326.35 298.58 10.17 o 9 2 0 1957.28 1971.94 31.04 o 10 2 0 193.91 183.55 10.65 o 11 2 0 43.76 36.06 8.91 o 12 2 0 207.33 226.22 21.02 o 13 2 0 195.41 197.76 19.53 o 14 2 0 150.52 152.73 21.00 o 15 2 0 22.54 3.12 13.11 o 16 2 0 0.63 -16.45 19.20 o 1 3 0 15.54 12.46 2.43 o 2 3 0 415.27 361.54 7.40 o 3 3 0 1502.94 1563.99 18.38 o 4 3 0 1178.39 1201.33 22.75 o 5 3 0 1832.02 1834.75 31.18 o 6 3 0 256.86 272.02 10.88 o 7 3 0 513.62 497.71 15.18 o 8 3 0 398.69 369.95 14.99 o 9 3 0 1240.56 1219.74 28.23 o 10 3 0 83.91 82.08 16.25 o 11 3 0 142.96 124.75 13.01 o 12 3 0 32.34 9.03 11.62 o 13 3 0 109.94 86.71 17.69 o 14 3 0 304.23 287.94 24.90 o 15 3 0 44.67 28.51 14.98 o 0 4 0 4.71 14.68 5.04 o 1 4 0 6949.19 7424.41 69.39 o 2 4 0 574.12 537.82 10.56 o 3 4 0 3284.98 3590.89 41.60 o 4 4 0 3281.09 3291.12 36.60 o 5 4 0 2465.51 2379.47 45.22 o 6 4 0 87.05 79.17 8.44 o 7 4 0 51.95 38.87 10.68 o 8 4 0 119.34 101.65 14.90 o 9 4 0 38.62 33.40 11.42 o 10 4 0 139.31 137.36 17.06 o 11 4 0 157.50 165.32 29.87 o 12 4 0 4.26 2.09 12.48 o 13 4 0 226.29 221.52 22.84 o 14 4 0 2.28 -17.18 11.45 o 1 5 0 561.40 523.93 11.92 o 2 5 0 435.00 431.22 10.70 o 3 5 0 1475.23 1528.46 21.53 o 4 5 0 193.66 218.73 12.12 o 5 5 0 350.97 339.01 11.79 o 6 5 0 74.64 62.71 12.86 o 7 5 0 367.31 310.70 20.98 o 8 5 0 2374.75 2503.83 79.81 o 9 5 0 2.08 -0.49 10.85 o 10 5 0 719.84 669.80 35.29 o 11 5 0 766.06 793.03 34.81 o 12 5 0 645.16 649.25 41.38 o 13 5 0 57.82 66.31 19.87 o 0 6 0 1172.52 1133.69 26.95 o 1 6 0 445.03 416.09 11.43 o 2 6 0 58.55 47.40 6.18 o 3 6 0 157.38 149.59 9.52 o 4 6 0 325.26 303.89 19.53 o 5 6 0 134.51 135.14 22.52 o 6 6 0 604.50 553.47 33.52 o 7 6 0 153.41 134.95 18.18 o 8 6 0 246.88 264.01 24.03 o 9 6 0 307.83 313.68 24.86 o 10 6 0 100.16 105.06 18.88 o 11 6 0 3.56 15.07 14.96 o 12 6 0 377.61 392.00 27.73 o 1 7 0 5.18 -6.58 6.14 o 2 7 0 552.77 532.42 20.68 o 3 7 0 6.79 -2.88 10.00 o 4 7 0 10.02 -3.26 10.52 o 5 7 0 578.00 539.22 27.87 o 6 7 0 577.87 609.15 30.16 o 7 7 0 46.07 41.29 14.56 o 8 7 0 12.20 6.53 13.90 o 9 7 0 19.54 7.16 15.19 o 10 7 0 274.88 330.97 46.68 o 0 8 0 457.06 428.98 35.55 o 1 8 0 1.21 0.00 9.21 o 2 8 0 43.73 25.52 11.04 o 3 8 0 25.82 6.66 12.41 o 4 8 0 33.82 27.93 14.82 o 5 8 0 122.86 118.88 20.18 o 6 8 0 66.74 60.73 17.01 o 7 8 0 20.12 10.82 15.74 o -16 1 1 3.56 -5.90 12.68 o -15 1 1 352.44 352.49 23.31 o -14 1 1 508.81 506.83 26.22 o -13 1 1 1085.82 1101.85 24.84 o -12 1 1 33.83 29.48 7.19 o -11 1 1 322.28 331.18 12.89 o -10 1 1 1882.44 1970.95 31.48 o -9 1 1 4699.61 4827.72 94.50 o -8 1 1 785.45 741.23 15.66 o -7 1 1 1.06 14.16 6.42 o -6 1 1 2063.48 2186.33 29.26 o -5 1 1 6890.09 7415.33 80.76 o -4 1 1 843.34 892.12 18.56 o -3 1 1 7594.51 7608.73 81.99 o -2 1 1 375.06 375.75 7.11 o -1 1 1 2751.52 2804.58 58.21 o 0 1 1 2562.70 2733.85 24.26 o 1 1 1 2576.78 2478.05 64.89 o 2 1 1 7490.06 7673.59 115.20 o 3 1 1 1880.03 1909.80 35.16 o 4 1 1 5.17 14.82 4.18 o 5 1 1 7785.94 7640.10 83.47 o 6 1 1 873.20 804.89 14.94 o 7 1 1 2015.57 2121.12 30.26 o 8 1 1 107.04 103.92 7.14 o 9 1 1 1863.91 1811.65 29.06 o 10 1 1 33.96 32.29 6.37 o 11 1 1 97.68 93.26 8.61 o 12 1 1 7.07 -0.62 7.02 o 13 1 1 19.16 2.43 8.05 o 14 1 1 149.01 150.71 27.27 o 15 1 1 2.15 -14.07 12.06 o 16 1 1 2.65 12.21 21.75 o -16 2 1 173.98 221.40 22.91 o -15 2 1 2.83 -6.65 11.83 o -14 2 1 6.90 8.10 11.33 o -13 2 1 163.32 179.99 19.36 o -12 2 1 1041.55 1086.90 27.90 o -11 2 1 4047.26 4205.48 56.56 o -10 2 1 151.09 174.71 10.06 o -9 2 1 13.93 13.93 5.07 o -8 2 1 421.30 358.36 14.03 o -7 2 1 6245.14 6104.30 92.06 o -6 2 1 4555.29 4362.46 61.17 o -5 2 1 2529.95 2767.55 49.73 o -4 2 1 2.04 6.02 2.89 o -3 2 1 24311.87 23625.52 245.04 o -2 2 1 28188.63 27702.19 234.11 o -1 2 1 34095.66 32783.58 754.34 o 0 2 1 194.45 167.78 4.27 o 1 2 1 8575.56 8690.35 92.92 o 2 2 1 13296.50 13074.15 130.06 o 3 2 1 10679.77 10998.48 134.21 o 4 2 1 3905.17 3918.08 53.14 o 5 2 1 87.68 90.03 5.96 o 6 2 1 43.71 45.77 5.44 o 7 2 1 5550.08 5771.66 133.51 o 8 2 1 258.93 195.62 10.87 o 9 2 1 598.10 579.77 15.03 o 10 2 1 571.01 621.73 20.07 o 11 2 1 242.43 235.42 14.55 o 12 2 1 222.06 197.87 17.50 o 13 2 1 269.96 294.17 17.15 o 14 2 1 2.18 -1.75 11.70 o 15 2 1 84.31 50.63 16.63 o 16 2 1 17.72 7.41 13.23 o -16 3 1 4.49 -0.70 20.76 o -15 3 1 122.49 130.55 24.68 o -14 3 1 1124.67 1148.50 41.20 o -13 3 1 1035.47 1096.45 39.17 o -12 3 1 485.66 468.40 24.98 o -11 3 1 116.88 124.10 15.99 o -10 3 1 2182.85 2270.42 35.71 o -9 3 1 4393.77 4496.42 57.84 o -8 3 1 1884.24 1843.59 34.68 o -7 3 1 0.16 80.51 70.98 o -6 3 1 1870.90 1863.74 32.93 o -5 3 1 2176.87 2145.81 49.87 o -4 3 1 4110.80 4234.13 52.29 o -3 3 1 1266.60 1242.68 17.40 o -2 3 1 554.88 531.17 9.79 o -1 3 1 165.27 158.24 5.03 o 0 3 1 1854.31 1771.43 20.14 o 1 3 1 2755.08 2594.45 27.23 o 2 3 1 178.28 155.62 10.46 o 3 3 1 4542.99 4705.10 80.68 o 4 3 1 6604.49 6686.80 141.27 o 5 3 1 1035.74 987.84 20.12 o 6 3 1 1283.89 1219.95 23.88 o 7 3 1 810.36 865.46 29.97 o 8 3 1 359.09 294.39 18.25 o 9 3 1 2789.62 2847.13 52.57 o 10 3 1 3042.54 3151.53 69.39 o 11 3 1 0.58 -11.39 7.59 o 12 3 1 557.28 519.43 21.03 o 13 3 1 342.59 352.55 29.28 o 14 3 1 58.62 85.06 16.86 o 15 3 1 161.10 170.91 22.01 o -15 4 1 202.16 204.73 23.35 o -14 4 1 121.48 104.85 21.13 o -13 4 1 0.99 -12.51 10.79 o -12 4 1 646.99 637.80 30.62 o -11 4 1 535.09 607.98 28.66 o -10 4 1 55.14 51.77 13.62 o -9 4 1 250.24 269.92 20.23 o -8 4 1 3.04 -0.42 6.13 o -7 4 1 38.31 30.96 8.69 o -6 4 1 584.60 556.91 17.07 o -5 4 1 57.18 40.83 6.07 o -4 4 1 3379.84 3401.58 55.71 o -3 4 1 1863.05 1800.33 19.99 o -2 4 1 6591.16 6750.67 80.00 o -1 4 1 107.00 109.69 6.60 o 0 4 1 322.51 328.98 9.06 o 1 4 1 3398.17 3462.00 36.39 o 2 4 1 2016.90 2017.00 24.20 o 3 4 1 1336.24 1271.41 21.47 o 4 4 1 52.79 61.21 12.25 o 5 4 1 27.11 31.00 4.39 o 6 4 1 2658.99 2710.04 58.35 o 7 4 1 2991.88 3056.77 65.20 o 8 4 1 1044.04 1003.80 33.69 o 9 4 1 1041.85 1006.01 35.16 o 10 4 1 468.04 480.95 25.57 o 11 4 1 1147.83 1108.51 39.13 o 12 4 1 783.42 742.00 34.70 o 13 4 1 267.62 280.34 25.27 o 14 4 1 0.34 -11.71 12.36 o -14 5 1 31.61 3.76 14.83 o -13 5 1 179.77 168.57 22.67 o -12 5 1 0.64 -9.47 11.97 o -11 5 1 53.21 38.60 14.53 o -10 5 1 855.53 828.73 34.17 o -9 5 1 468.94 457.72 25.65 o -8 5 1 17.86 3.01 10.93 o -7 5 1 191.72 195.94 25.31 o -6 5 1 21.62 20.19 5.84 o -5 5 1 73.67 70.32 8.17 o -4 5 1 2.21 -6.25 4.16 o -3 5 1 424.05 430.50 10.52 o -2 5 1 68.44 60.26 5.39 o -1 5 1 319.02 320.72 9.15 o 0 5 1 55.17 59.52 5.35 o 1 5 1 4.99 14.30 4.28 o 2 5 1 1075.01 1086.72 17.38 o 3 5 1 1739.54 1724.67 28.36 o 4 5 1 1442.39 1431.92 47.58 o 5 5 1 1806.80 1808.35 41.82 o 6 5 1 1593.91 1641.56 35.21 o 7 5 1 239.54 231.33 20.25 o 8 5 1 2.47 -6.81 11.17 o 9 5 1 2357.45 2568.10 74.40 o 10 5 1 70.97 24.17 19.26 o 11 5 1 97.07 91.96 27.80 o 12 5 1 140.31 138.56 20.46 o 13 5 1 224.97 238.86 25.43 o -12 6 1 4.04 -14.35 13.52 o -11 6 1 703.43 761.30 46.44 o -10 6 1 498.26 478.02 29.44 o -9 6 1 43.65 40.71 16.05 o -8 6 1 280.16 287.75 32.35 o -7 6 1 366.13 351.21 23.38 o -6 6 1 335.73 328.34 21.54 o -5 6 1 712.99 631.78 22.71 o -4 6 1 41.54 39.62 8.07 o -3 6 1 0.83 -7.60 5.07 o -2 6 1 23.77 11.20 5.64 o -1 6 1 31.14 10.49 5.08 o 0 6 1 562.11 570.76 13.35 o 1 6 1 87.00 69.75 6.86 o 2 6 1 294.39 304.40 11.06 o 3 6 1 431.90 433.43 17.30 o 4 6 1 98.85 82.22 15.32 o 5 6 1 70.71 45.61 15.29 o 6 6 1 485.16 445.34 24.55 o 7 6 1 576.59 564.03 55.27 o 8 6 1 268.37 311.90 25.47 o 9 6 1 29.78 14.35 13.74 o 10 6 1 85.55 114.91 19.59 o 11 6 1 85.93 84.16 19.85 o 12 6 1 1.61 -6.58 15.02 o -10 7 1 64.16 51.68 17.37 o -9 7 1 162.14 174.61 23.06 o -8 7 1 1.30 -0.82 13.54 o -7 7 1 47.38 40.66 15.26 o -6 7 1 20.55 1.03 12.23 o -5 7 1 127.91 122.21 18.04 o -4 7 1 1.04 -11.77 7.84 o -3 7 1 38.25 11.17 6.87 o -2 7 1 147.88 140.71 10.42 o -1 7 1 529.26 505.67 15.25 o 0 7 1 22.70 17.84 6.86 o 1 7 1 24.45 16.64 9.11 o 2 7 1 265.02 265.64 16.43 o 3 7 1 4.02 -15.98 10.65 o 4 7 1 29.70 23.66 13.10 o 5 7 1 319.47 333.54 25.44 o 6 7 1 242.99 231.58 46.12 o 7 7 1 187.66 212.87 22.52 o 8 7 1 364.26 376.71 27.05 o 9 7 1 151.96 158.56 22.08 o 10 7 1 58.88 49.81 17.52 o -7 8 1 75.62 65.16 18.18 o -6 8 1 3.14 -6.69 12.87 o -5 8 1 63.39 71.52 16.92 o -4 8 1 22.17 14.88 13.13 o -3 8 1 1.30 -14.19 9.46 o -2 8 1 83.95 75.53 20.87 o -1 8 1 118.16 124.63 29.69 o 0 8 1 90.39 65.13 12.61 o 1 8 1 297.18 312.53 18.99 o 2 8 1 105.17 112.81 14.22 o 3 8 1 23.15 28.15 18.09 o 4 8 1 58.18 70.05 16.45 o 5 8 1 16.44 20.37 15.58 o 6 8 1 73.47 82.98 18.22 o 7 8 1 194.50 170.50 22.68 o -16 0 2 31.25 28.38 19.84 o -15 0 2 291.62 346.67 31.14 o -14 0 2 543.19 577.92 52.55 o -13 0 2 825.44 813.90 29.48 o -12 0 2 260.04 290.48 17.87 o -11 0 2 188.62 174.24 23.51 o -10 0 2 940.58 879.89 26.50 o -9 0 2 3951.85 3943.23 102.54 o -8 0 2 7185.13 6865.92 111.06 o -7 0 2 321.46 309.94 12.70 o -6 0 2 603.78 557.59 21.02 o -5 0 2 1616.03 1835.70 33.95 o -3 0 2 240.03 251.05 7.21 o -2 0 2 1417.41 1386.51 19.82 o -1 0 2 4588.56 4586.54 74.14 o 0 0 2 26099.44 23532.19 478.30 o 1 0 2 18216.58 17315.40 285.33 o 2 0 2 22307.79 21623.63 311.84 o 3 0 2 153.75 154.30 9.51 o 4 0 2 6561.77 6324.10 267.71 o 5 0 2 478.92 409.12 13.77 o 6 0 2 691.97 585.88 17.79 o 7 0 2 2508.41 2731.71 52.12 o 8 0 2 1284.96 1296.73 37.53 o 9 0 2 962.79 976.60 28.16 o 10 0 2 619.41 607.52 22.91 o 11 0 2 114.31 103.80 13.04 o 12 0 2 21.15 7.78 14.30 o 13 0 2 625.12 610.20 39.26 o 14 0 2 2585.54 2704.29 93.49 o 15 0 2 687.80 638.69 44.77 o 16 0 2 5.73 -9.00 17.05 o -17 1 2 283.87 357.25 36.58 o -16 1 2 607.68 609.60 42.68 o -15 1 2 801.60 816.61 33.15 o -14 1 2 579.00 586.21 27.81 o -13 1 2 418.65 462.16 18.99 o -12 1 2 1938.74 2041.20 34.57 o -11 1 2 4715.86 4938.90 63.60 o -10 1 2 1193.70 1175.05 22.61 o -9 1 2 37.91 45.52 5.87 o -8 1 2 6559.77 6885.74 79.14 o -7 1 2 3857.22 3909.93 47.77 o -6 1 2 4210.37 4210.17 49.86 o -5 1 2 2721.23 2661.43 32.81 o -4 1 2 7791.45 8186.14 101.11 o -3 1 2 859.93 838.77 17.59 o -2 1 2 26140.24 24945.95 256.80 o -1 1 2 408.71 421.95 7.23 o 0 1 2 1732.27 1744.33 19.98 o 1 1 2 237.53 254.50 13.06 o 2 1 2 35.54 28.83 4.02 o 3 1 2 2682.26 2718.35 71.29 o 4 1 2 1160.95 1157.15 19.45 o 5 1 2 340.60 347.82 10.11 o 6 1 2 111.25 80.22 5.65 o 7 1 2 7031.11 7322.52 83.38 o 8 1 2 1373.80 1464.98 24.61 o 9 1 2 0.22 -6.10 6.00 o 10 1 2 279.74 258.34 11.24 o 11 1 2 133.30 137.43 17.96 o 12 1 2 326.15 323.31 16.40 o 13 1 2 359.76 359.77 17.82 o 14 1 2 40.02 33.61 14.01 o 15 1 2 20.87 29.17 14.53 o -16 2 2 54.51 47.46 15.94 o -15 2 2 0.41 -3.72 12.82 o -14 2 2 120.15 111.01 17.29 o -13 2 2 123.62 142.23 23.84 o -12 2 2 51.01 43.64 9.25 o -11 2 2 205.32 195.42 17.56 o -10 2 2 182.98 193.77 10.88 o -9 2 2 128.36 106.30 10.24 o -8 2 2 79.47 87.55 6.71 o -7 2 2 163.45 156.99 7.50 o -6 2 2 3.98 0.69 2.93 o -5 2 2 7057.12 7323.53 111.84 o -4 2 2 185.95 182.63 8.12 o -3 2 2 481.31 534.31 10.47 o -2 2 2 9622.83 9976.70 87.53 o -1 2 2 6021.49 6171.74 54.95 o 0 2 2 2505.30 2515.56 39.80 o 1 2 2 3646.99 3928.36 61.78 o 2 2 2 558.95 560.82 11.00 o 3 2 2 985.45 938.48 18.38 o 4 2 2 752.02 606.43 17.84 o 5 2 2 3715.52 3683.82 51.17 o 6 2 2 50.96 63.04 12.55 o 7 2 2 20.53 20.01 5.10 o 8 2 2 2467.11 2530.17 37.89 o 9 2 2 1377.62 1352.57 51.40 o 10 2 2 794.61 786.58 23.33 o 11 2 2 189.60 172.71 13.81 o 12 2 2 0.49 -12.15 8.10 o 13 2 2 268.06 263.30 17.51 o 14 2 2 161.91 156.47 19.34 o 15 2 2 292.22 326.18 24.72 o -16 3 2 2.75 -12.49 12.73 o -15 3 2 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