#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/55/2215571.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_2215571_Fobs loop_ _publ_author_name 'Li, Ting Bin' 'Hu, Ya Li' 'Li, Ji Kun' 'He, Guo Fang' _publ_section_title ; Chloridotetrakis(imidazole)copper(II) chloride ; _journal_coeditor_code KP2113 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2536 _journal_volume 63 _journal_year 2007 _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 90.042 _cell_angle_gamma 90.000 _cell_length_a 8.8662 _cell_length_b 13.3199 _cell_length_c 13.9190 _exptl_crystal_F_000 812.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file kp2113Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070514c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.14 _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 1983.31 2418.68 31.13 o 4 0 0 24.88 54.15 6.00 o 6 0 0 725.19 720.07 24.27 o 8 0 0 5300.54 5531.49 85.41 o 10 0 0 100.44 82.01 25.10 o 1 1 0 465.58 392.65 5.44 o 2 1 0 18798.82 21256.46 169.32 o 3 1 0 322.07 301.14 7.21 o 4 1 0 11552.26 12134.70 94.71 o 5 1 0 697.03 694.32 10.01 o 6 1 0 1079.56 1038.48 15.56 o 7 1 0 1403.49 1345.72 22.15 o 8 1 0 147.97 152.92 10.47 o 9 1 0 934.21 935.59 23.29 o 10 1 0 854.77 815.61 26.61 o 0 2 0 14799.48 13890.60 157.51 o 1 2 0 10012.16 11320.82 111.73 o 2 2 0 53387.62 53530.31 423.16 o 3 2 0 101.43 130.57 4.02 o 4 2 0 1003.38 1057.72 12.23 o 5 2 0 2922.37 3324.52 29.67 o 6 2 0 2093.86 2059.32 22.16 o 7 2 0 1430.98 1457.51 26.09 o 8 2 0 964.95 905.16 21.50 o 9 2 0 23.05 24.53 6.78 o 10 2 0 727.43 754.97 30.15 o 1 3 0 15738.42 17421.17 153.32 o 2 3 0 3618.83 3574.81 36.23 o 3 3 0 16540.28 18204.49 137.01 o 4 3 0 5181.57 5196.15 41.62 o 5 3 0 4117.72 4330.55 36.96 o 6 3 0 1016.81 1063.76 16.15 o 7 3 0 78.88 93.47 7.84 o 8 3 0 64.05 47.31 8.89 o 9 3 0 359.45 359.74 21.02 o 10 3 0 477.33 471.94 18.96 o 0 4 0 306.00 305.25 8.48 o 1 4 0 11262.09 12196.17 100.29 o 2 4 0 23055.97 24017.01 235.24 o 3 4 0 429.17 458.60 8.19 o 4 4 0 1652.65 1859.57 17.58 o 5 4 0 3855.12 4137.73 33.79 o 6 4 0 963.16 906.52 20.02 o 7 4 0 3049.81 3072.29 43.06 o 8 4 0 3.62 12.59 6.16 o 9 4 0 573.30 594.29 20.41 o 10 4 0 1005.99 1023.32 27.00 o 1 5 0 1173.27 1270.37 15.35 o 2 5 0 34.38 15.94 3.05 o 3 5 0 25858.70 25679.54 180.20 o 4 5 0 123.64 100.93 4.55 o 5 5 0 7555.46 7461.65 60.10 o 6 5 0 848.30 879.30 15.59 o 7 5 0 76.37 86.37 7.26 o 8 5 0 2.31 8.46 5.62 o 9 5 0 279.03 303.63 15.21 o 10 5 0 219.83 251.30 23.34 o 0 6 0 1459.79 1212.05 17.53 o 1 6 0 3820.35 3442.35 26.60 o 2 6 0 18.59 13.33 2.49 o 3 6 0 246.24 264.47 6.78 o 4 6 0 1240.20 1311.54 16.48 o 5 6 0 664.85 658.04 11.78 o 6 6 0 1059.10 1097.94 18.31 o 7 6 0 2700.99 2653.73 32.80 o 8 6 0 836.09 884.04 22.85 o 9 6 0 2081.28 2040.26 38.10 o 1 7 0 7254.88 7198.13 50.47 o 2 7 0 1898.82 2112.02 20.83 o 3 7 0 2076.32 1868.16 19.57 o 4 7 0 154.10 165.44 5.83 o 5 7 0 5744.69 5795.99 54.70 o 6 7 0 0.46 1.95 3.73 o 7 7 0 1888.63 1907.33 27.34 o 8 7 0 71.88 68.91 8.86 o 9 7 0 347.00 341.84 16.55 o 0 8 0 1.75 5.29 3.32 o 1 8 0 1976.59 1761.77 17.55 o 2 8 0 1012.60 982.05 13.47 o 3 8 0 375.25 351.97 8.64 o 4 8 0 430.09 463.95 9.72 o 5 8 0 313.49 315.48 10.21 o 6 8 0 195.91 174.57 8.61 o 7 8 0 1551.77 1518.85 24.37 o 8 8 0 152.68 146.70 13.10 o 9 8 0 1132.34 1104.61 28.16 o 1 9 0 2605.50 2465.77 23.01 o 2 9 0 1279.25 1231.88 16.15 o 3 9 0 838.02 827.55 13.20 o 4 9 0 584.78 578.29 11.28 o 5 9 0 1073.84 1059.56 18.88 o 6 9 0 505.56 521.00 13.89 o 7 9 0 2684.79 2595.70 43.04 o 8 9 0 19.23 18.54 7.32 o 0 10 0 3157.62 2986.32 38.51 o 1 10 0 989.76 960.44 14.42 o 2 10 0 43.48 34.02 4.19 o 3 10 0 58.85 57.66 4.91 o 4 10 0 323.48 307.55 12.07 o 5 10 0 489.62 498.62 13.56 o 6 10 0 339.58 299.62 11.66 o 7 10 0 451.77 488.76 14.96 o 8 10 0 1679.24 1717.95 35.48 o 1 11 0 1334.75 1311.81 17.98 o 2 11 0 83.20 97.51 5.98 o 3 11 0 2003.95 1989.03 23.79 o 4 11 0 2061.05 1990.45 24.21 o 5 11 0 1192.56 1133.52 21.06 o 6 11 0 612.77 565.17 15.65 o 7 11 0 16.24 22.24 6.67 o 0 12 0 1320.18 1281.90 28.14 o 1 12 0 14.10 9.57 4.02 o 2 12 0 1250.18 1229.96 18.35 o 3 12 0 3.72 3.02 4.04 o 4 12 0 0.21 -1.27 4.42 o 5 12 0 28.17 20.66 5.86 o 6 12 0 377.93 351.62 18.64 o 1 13 0 37.74 48.96 5.75 o 2 13 0 1171.36 1211.14 20.24 o 3 13 0 237.55 239.39 9.59 o 4 13 0 866.76 923.83 23.97 o 5 13 0 24.76 13.65 6.30 o 6 13 0 279.13 271.03 14.55 o 0 14 0 748.12 816.64 24.12 o 1 14 0 16.09 23.46 5.52 o 2 14 0 1092.80 1130.02 20.35 o 3 14 0 49.46 43.85 6.85 o 4 14 0 0.34 -7.69 5.12 o 1 15 0 347.87 327.28 12.31 o 2 15 0 710.45 739.11 17.26 o 3 15 0 164.98 158.29 9.76 o -9 0 1 156.23 176.61 18.42 o -7 0 1 2633.47 2580.75 47.03 o -5 0 1 12229.62 12333.05 128.69 o -3 0 1 6170.55 6263.57 123.43 o -1 0 1 5573.52 5015.98 58.70 o 1 0 1 13874.33 12238.64 201.06 o 3 0 1 21493.06 21792.42 261.50 o 5 0 1 5321.75 5408.35 61.87 o 7 0 1 841.09 864.04 24.51 o 9 0 1 533.95 510.12 50.51 o -10 1 1 35.21 45.90 9.43 o -9 1 1 785.15 793.08 21.34 o -8 1 1 550.41 538.95 16.39 o -7 1 1 385.00 397.36 11.59 o -6 1 1 1373.86 1312.57 15.36 o -5 1 1 2205.58 2251.12 22.14 o -4 1 1 1615.73 1763.24 17.43 o -3 1 1 13488.25 13711.50 122.76 o -2 1 1 1114.31 1152.56 14.02 o -1 1 1 13126.58 12781.91 144.80 o 0 1 1 580.90 501.38 5.40 o 1 1 1 4964.22 4923.72 53.28 o 2 1 1 2061.65 2205.02 23.16 o 3 1 1 3871.56 3889.88 53.53 o 4 1 1 1434.64 1434.11 14.63 o 5 1 1 6107.10 5918.46 53.73 o 6 1 1 396.58 380.42 10.46 o 7 1 1 1323.98 1338.30 22.26 o 8 1 1 598.08 596.05 17.28 o 9 1 1 277.52 264.09 13.53 o 10 1 1 13.52 -5.01 6.64 o -10 2 1 30.45 32.14 9.03 o -9 2 1 976.01 965.26 23.98 o -8 2 1 252.28 238.27 11.79 o -7 2 1 1417.45 1439.73 25.79 o -6 2 1 352.70 386.89 7.70 o -5 2 1 2470.46 2474.29 22.31 o -4 2 1 3665.49 3604.34 32.93 o -3 2 1 5410.00 5484.71 53.20 o -2 2 1 2368.36 2759.47 33.21 o -1 2 1 3636.96 4075.28 35.02 o 0 2 1 1613.68 1527.97 14.59 o 1 2 1 11000.83 11604.66 93.79 o 2 2 1 681.22 801.18 16.08 o 3 2 1 4630.03 4774.70 42.41 o 4 2 1 4136.18 4320.89 38.53 o 5 2 1 2628.74 2763.86 28.46 o 6 2 1 609.84 588.36 11.41 o 7 2 1 461.30 462.28 14.47 o 8 2 1 130.55 133.23 12.19 o 9 2 1 1678.55 1691.09 32.58 o 10 2 1 41.78 53.63 9.20 o -10 3 1 86.65 97.90 11.07 o -9 3 1 877.88 893.51 23.09 o -8 3 1 610.37 639.80 18.26 o -7 3 1 1600.96 1692.27 25.34 o -6 3 1 576.41 559.30 11.39 o -5 3 1 5465.60 5641.90 43.27 o -4 3 1 3043.31 2982.95 24.86 o -3 3 1 1555.67 1715.96 32.24 o -2 3 1 1804.28 1608.09 19.82 o -1 3 1 7940.12 8674.51 124.11 o 0 3 1 1859.48 1710.39 17.11 o 1 3 1 4806.49 5167.89 44.41 o 2 3 1 515.84 496.24 8.91 o 3 3 1 5382.43 5716.68 43.90 o 4 3 1 3193.62 2926.16 25.90 o 5 3 1 1620.80 1722.96 25.70 o 6 3 1 1778.97 1773.66 20.52 o 7 3 1 2248.48 2313.02 35.31 o 8 3 1 204.83 212.11 11.58 o 9 3 1 467.73 458.79 17.09 o 10 3 1 57.98 63.24 9.96 o -10 4 1 92.27 86.10 10.77 o -9 4 1 162.47 175.63 12.09 o -8 4 1 199.15 209.31 11.67 o -7 4 1 2327.51 2213.56 30.60 o -6 4 1 3559.50 3374.22 35.46 o -5 4 1 1398.37 1410.17 16.95 o -4 4 1 1200.46 1223.84 14.71 o -3 4 1 2321.29 2654.94 24.13 o -2 4 1 2493.81 2421.95 74.02 o -1 4 1 2706.55 2635.84 27.77 o 0 4 1 5091.44 4934.12 43.63 o 1 4 1 4646.51 4635.58 41.34 o 2 4 1 8217.94 7698.12 72.66 o 3 4 1 1796.42 1954.59 18.47 o 4 4 1 1943.42 2039.93 18.84 o 5 4 1 4152.94 4231.11 37.26 o 6 4 1 1183.07 1132.99 20.67 o 7 4 1 2291.36 2193.12 34.66 o 8 4 1 691.34 710.24 19.49 o 9 4 1 99.81 103.02 10.00 o 10 4 1 309.60 272.48 15.58 o -9 5 1 18.71 24.83 7.46 o -8 5 1 930.06 885.67 25.30 o -7 5 1 999.99 952.48 20.80 o -6 5 1 1555.54 1557.83 29.60 o -5 5 1 773.46 782.13 13.33 o -4 5 1 163.82 198.26 6.46 o -3 5 1 2625.08 2655.08 24.93 o -2 5 1 12388.52 12182.58 88.84 o -1 5 1 128.62 107.71 3.82 o 0 5 1 2422.83 2313.98 24.05 o 1 5 1 212.51 179.01 4.75 o 2 5 1 4395.30 4438.92 39.03 o 3 5 1 834.41 867.01 12.44 o 4 5 1 242.00 257.35 8.55 o 5 5 1 2284.13 2331.84 26.85 o 6 5 1 5020.16 4928.20 48.06 o 7 5 1 310.01 269.70 12.14 o 8 5 1 704.36 633.10 19.06 o 9 5 1 47.44 28.57 7.64 o -9 6 1 55.17 40.72 9.43 o -8 6 1 1086.88 1087.21 25.35 o -7 6 1 67.51 76.59 6.51 o -6 6 1 2284.54 2327.29 28.93 o -5 6 1 2708.04 2708.29 28.07 o -4 6 1 274.36 289.93 6.99 o -3 6 1 1837.16 1913.77 19.13 o -2 6 1 4126.30 4421.88 45.61 o -1 6 1 11.43 12.31 1.95 o 0 6 1 1716.21 1713.88 15.75 o 1 6 1 39.72 41.39 2.58 o 2 6 1 12202.93 12458.05 118.83 o 3 6 1 4510.14 4521.23 38.67 o 4 6 1 619.09 633.64 11.45 o 5 6 1 825.23 870.21 15.19 o 6 6 1 1055.84 1069.79 18.01 o 7 6 1 27.79 24.16 6.04 o 8 6 1 856.67 813.36 21.88 o 9 6 1 23.96 9.75 7.08 o -9 7 1 67.50 76.39 9.84 o -8 7 1 928.22 909.47 23.61 o -7 7 1 412.39 420.92 12.68 o -6 7 1 247.19 243.74 10.01 o -5 7 1 859.42 827.87 13.93 o -4 7 1 3324.39 3081.05 28.50 o -3 7 1 133.32 131.09 5.04 o -2 7 1 3833.69 3845.24 41.52 o -1 7 1 325.70 294.91 6.07 o 0 7 1 2722.19 2811.63 23.55 o 1 7 1 96.25 87.65 3.71 o 2 7 1 1121.06 1156.88 22.79 o 3 7 1 418.39 380.89 7.91 o 4 7 1 3549.57 3332.08 29.92 o 5 7 1 678.81 626.90 14.49 o 6 7 1 861.78 830.34 16.29 o 7 7 1 132.81 136.30 8.33 o 8 7 1 1463.59 1501.52 30.91 o 9 7 1 30.63 41.94 9.11 o -9 8 1 23.86 27.14 8.81 o -8 8 1 793.50 809.97 25.32 o -7 8 1 347.19 360.06 12.92 o -6 8 1 176.53 152.86 8.26 o -5 8 1 124.09 125.36 6.53 o -4 8 1 6502.23 6223.58 50.18 o -3 8 1 364.51 346.37 8.18 o -2 8 1 827.34 784.54 11.90 o -1 8 1 3.58 2.17 2.10 o 0 8 1 4604.00 4674.79 36.04 o 1 8 1 10.44 14.65 2.50 o 2 8 1 1302.65 1247.59 15.47 o 3 8 1 654.24 651.85 11.59 o 4 8 1 6190.44 5968.94 48.13 o 5 8 1 154.28 118.21 7.08 o 6 8 1 195.19 207.28 9.11 o 7 8 1 944.99 949.64 20.28 o 8 8 1 339.54 349.47 16.15 o 9 8 1 13.40 8.55 7.19 o -8 9 1 376.73 398.51 15.33 o -7 9 1 21.06 27.93 5.89 o -6 9 1 306.39 293.16 11.00 o -5 9 1 496.60 465.07 12.60 o -4 9 1 2599.57 2513.29 27.83 o -3 9 1 1628.85 1599.41 19.33 o -2 9 1 1058.29 974.27 14.14 o -1 9 1 246.15 260.35 6.68 o 0 9 1 4870.11 4826.38 40.00 o 1 9 1 368.13 391.75 8.03 o 2 9 1 727.66 725.52 12.00 o 3 9 1 483.80 495.08 10.48 o 4 9 1 4323.37 4093.06 36.91 o 5 9 1 1151.82 1063.93 18.81 o 6 9 1 851.18 813.40 17.17 o 7 9 1 13.48 16.25 5.42 o 8 9 1 756.04 676.94 21.22 o -8 10 1 236.79 227.67 12.98 o -7 10 1 121.66 103.71 8.63 o -6 10 1 1257.80 1225.40 36.39 o -5 10 1 1786.99 1709.47 27.52 o -4 10 1 289.79 279.94 8.74 o -3 10 1 411.94 373.34 9.56 o -2 10 1 513.99 500.03 15.01 o -1 10 1 172.53 165.75 6.57 o 0 10 1 2044.14 1943.34 20.37 o 1 10 1 407.37 432.26 9.67 o 2 10 1 1655.82 1562.35 19.34 o 3 10 1 722.76 725.04 12.89 o 4 10 1 198.45 182.21 7.91 o 5 10 1 555.89 576.96 20.17 o 6 10 1 445.12 457.94 13.80 o 7 10 1 36.71 28.01 6.47 o 8 10 1 232.13 228.87 14.40 o -7 11 1 174.37 188.10 12.67 o -6 11 1 545.11 522.07 16.48 o -5 11 1 362.97 386.43 17.26 o -4 11 1 84.61 75.27 5.89 o -3 11 1 1420.70 1324.28 18.82 o -2 11 1 2115.35 1967.36 23.32 o -1 11 1 1431.52 1406.88 20.84 o 0 11 1 505.17 464.03 11.30 o 1 11 1 639.39 626.83 12.11 o 2 11 1 1056.31 1019.69 15.89 o 3 11 1 491.68 475.50 15.63 o 4 11 1 188.37 173.75 10.41 o 5 11 1 1269.99 1311.34 22.71 o 6 11 1 1376.67 1364.29 26.84 o 7 11 1 452.90 450.14 21.04 o -6 12 1 488.90 450.37 14.86 o -5 12 1 300.19 291.59 12.04 o -4 12 1 67.91 54.81 6.49 o -3 12 1 609.99 594.35 12.93 o -2 12 1 324.69 308.63 9.64 o -1 12 1 483.06 477.82 14.25 o 0 12 1 4.94 0.38 3.75 o 1 12 1 1176.81 1127.49 24.86 o 2 12 1 813.26 756.96 14.43 o 3 12 1 1153.09 1074.79 17.39 o 4 12 1 49.25 49.28 6.79 o 5 12 1 116.66 125.56 9.05 o 6 12 1 186.01 176.32 10.50 o -5 13 1 520.42 501.91 15.70 o -4 13 1 111.40 94.95 7.28 o -3 13 1 1016.82 976.89 17.41 o -2 13 1 319.83 317.42 11.34 o -1 13 1 1881.40 1883.70 25.91 o 0 13 1 24.95 21.71 5.14 o 1 13 1 925.42 949.85 28.94 o 2 13 1 252.45 259.94 10.12 o 3 13 1 945.73 919.39 16.81 o 4 13 1 64.83 59.03 7.33 o 5 13 1 212.67 212.65 11.30 o -4 14 1 144.52 159.25 10.40 o -3 14 1 571.50 571.68 14.09 o -2 14 1 113.03 92.29 7.73 o -1 14 1 632.78 642.02 15.29 o 0 14 1 24.52 27.59 5.55 o 1 14 1 1090.91 1111.57 20.11 o 2 14 1 80.09 74.52 7.19 o 3 14 1 436.87 413.04 13.07 o 4 14 1 104.68 113.97 9.41 o -3 15 1 626.59 641.81 16.30 o -2 15 1 170.54 173.40 9.96 o -1 15 1 619.46 626.56 15.86 o 0 15 1 9.65 6.95 5.42 o 1 15 1 374.82 363.43 15.31 o 2 15 1 75.43 80.79 7.91 o 3 15 1 229.99 252.81 12.25 o -10 0 2 162.02 185.77 57.25 o -8 0 2 369.66 345.70 17.28 o -6 0 2 4220.61 4500.80 49.16 o -4 0 2 2302.66 2023.60 27.77 o -2 0 2 94.61 64.34 3.84 o 2 0 2 82.18 46.58 2.67 o 4 0 2 2327.01 2058.33 33.90 o 6 0 2 4673.22 4717.16 70.20 o 8 0 2 402.57 354.51 25.02 o 10 0 2 243.15 206.81 21.46 o -10 1 2 55.66 45.24 9.45 o -9 1 2 5.86 6.20 5.68 o -8 1 2 3864.24 3924.55 51.91 o -7 1 2 57.11 56.93 5.69 o -6 1 2 337.18 315.63 6.65 o -5 1 2 37.97 38.84 2.92 o -4 1 2 528.77 574.37 8.66 o -3 1 2 712.99 861.64 11.56 o -2 1 2 7670.11 8480.09 70.42 o -1 1 2 145.64 126.80 3.56 o 0 1 2 12659.56 13542.30 108.93 o 1 1 2 145.34 132.68 2.99 o 2 1 2 7510.45 8311.71 75.93 o 3 1 2 594.17 697.54 10.87 o 4 1 2 343.35 390.05 7.45 o 5 1 2 54.13 58.14 3.79 o 6 1 2 317.19 288.98 11.75 o 7 1 2 33.71 30.68 4.91 o 8 1 2 3999.78 4069.94 53.96 o 9 1 2 14.50 16.43 6.38 o 10 1 2 76.35 73.59 10.85 o -10 2 2 78.64 107.39 17.42 o -9 2 2 1083.71 1113.61 25.71 o -8 2 2 147.58 150.19 9.99 o -7 2 2 1991.08 1924.90 30.82 o -6 2 2 1252.23 1318.87 15.53 o -5 2 2 827.35 864.20 12.71 o -4 2 2 5634.14 5718.31 45.27 o -3 2 2 4843.18 5780.44 51.01 o -2 2 2 2128.61 2103.56 20.79 o -1 2 2 146.54 169.18 3.75 o 0 2 2 18.92 19.78 1.70 o 1 2 2 102.03 124.31 3.64 o 2 2 2 2178.35 2134.84 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