#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181073 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215388.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_2215388_Fobs loop_ _publ_author_name 'Willett, Roger D.' 'Twamley, Brendan' _publ_section_title ; Bis(diethylammonium) tetrachloridocuprate(II) ; _journal_coeditor_code BT2513 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2591 _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 90.122 _cell_angle_gamma 90.000 _cell_length_a 7.2936 _cell_length_b 14.8809 _cell_length_c 44.7513 _exptl_crystal_F_000 2196.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file bt2513Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt567 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 652.70 _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 426019.75 432048.00 9556.65 o 4 0 0 1264.92 1098.39 59.43 o 6 0 0 36758.64 35978.31 716.46 o 8 0 0 11050.14 10567.02 344.54 o 1 1 0 82.39 -12.56 8.37 o 2 1 0 127836.87 136984.78 2476.77 o 3 1 0 73.76 93.06 18.82 o 4 1 0 100465.84 102066.52 1622.58 o 5 1 0 0.05 -0.30 18.18 o 6 1 0 5821.58 5753.89 116.88 o 7 1 0 42.08 38.39 24.10 o 8 1 0 2410.42 2081.33 92.63 o 9 1 0 5.54 85.82 42.96 o 0 2 0 90630.47 103081.65 1649.90 o 1 2 0 772.34 787.91 21.95 o 2 2 0 134744.05 143009.36 2025.64 o 3 2 0 3606.38 3794.82 83.22 o 4 2 0 30.99 90.76 19.90 o 5 2 0 460.41 510.14 39.11 o 6 2 0 7430.31 7270.08 145.62 o 7 2 0 43.60 73.52 25.63 o 8 2 0 42.25 13.01 35.15 o 9 2 0 0.85 46.14 40.43 o 1 3 0 2369.71 2398.20 43.12 o 2 3 0 7331.67 7789.28 115.47 o 3 3 0 109.18 131.42 13.80 o 4 3 0 2793.35 2903.64 75.77 o 5 3 0 130.17 172.95 23.85 o 6 3 0 19388.17 18772.54 286.26 o 7 3 0 38.29 42.76 25.11 o 8 3 0 14492.28 14299.40 305.24 o 9 3 0 14.54 62.77 42.39 o 0 4 0 29675.52 36253.74 677.14 o 1 4 0 6443.90 6878.47 113.44 o 2 4 0 292.40 529.16 18.15 o 3 4 0 7280.24 7360.86 108.03 o 4 4 0 27047.96 27730.24 423.30 o 5 4 0 1958.73 2110.50 63.42 o 6 4 0 21861.85 21570.43 323.26 o 7 4 0 40.16 58.23 26.82 o 8 4 0 890.42 991.56 71.25 o 9 4 0 54.24 125.29 46.98 o 1 5 0 251.80 291.38 33.82 o 2 5 0 1212.20 991.48 28.64 o 3 5 0 109.39 101.09 30.17 o 4 5 0 773.18 748.91 39.62 o 5 5 0 96.01 122.79 28.78 o 6 5 0 4765.85 4736.17 102.61 o 7 5 0 535.03 578.64 43.71 o 8 5 0 2833.77 2907.41 111.84 o 9 5 0 162.29 241.28 60.62 o 0 6 0 28426.19 29876.43 496.97 o 1 6 0 1035.79 1149.08 31.72 o 2 6 0 55338.88 56768.57 754.14 o 3 6 0 4233.00 4320.96 79.73 o 4 6 0 23289.78 23071.07 304.96 o 5 6 0 2235.35 2084.91 66.46 o 6 6 0 1699.77 1697.28 54.15 o 7 6 0 253.66 379.28 35.82 o 8 6 0 1380.27 1381.29 81.95 o 9 6 0 4.28 65.88 46.39 o 1 7 0 67.10 -20.44 13.63 o 2 7 0 92834.97 95863.80 1259.59 o 3 7 0 1566.45 1602.63 43.40 o 4 7 0 30027.30 29666.93 458.83 o 5 7 0 552.48 637.23 39.64 o 6 7 0 3911.31 3761.79 120.84 o 7 7 0 142.80 169.70 31.97 o 8 7 0 2482.64 2619.36 109.38 o 0 8 0 43420.24 43376.77 720.25 o 1 8 0 2.43 -18.25 12.17 o 2 8 0 31047.86 30687.72 425.16 o 3 8 0 60.36 83.48 25.76 o 4 8 0 6875.91 6535.36 155.81 o 5 8 0 209.06 276.43 29.45 o 6 8 0 2648.48 2617.30 77.01 o 7 8 0 49.25 122.19 31.50 o 8 8 0 226.62 337.19 79.42 o 1 9 0 28.98 55.13 15.33 o 2 9 0 6388.07 5924.96 118.25 o 3 9 0 1752.55 1886.08 63.30 o 4 9 0 19115.86 18450.24 307.00 o 5 9 0 225.64 225.31 33.10 o 6 9 0 82.29 114.38 34.73 o 7 9 0 295.25 322.65 45.14 o 8 9 0 1007.74 1101.26 123.94 o 0 10 0 574.75 577.87 31.28 o 1 10 0 3.98 10.94 13.00 o 2 10 0 1939.40 1937.51 53.89 o 3 10 0 1158.27 1107.79 48.04 o 4 10 0 23416.12 22218.60 363.29 o 5 10 0 766.30 823.09 50.27 o 6 10 0 19225.09 19056.06 333.11 o 7 10 0 17.22 63.26 33.40 o 8 10 0 2299.56 2347.05 154.92 o 1 11 0 0.84 15.94 14.85 o 2 11 0 6043.79 6078.05 114.91 o 3 11 0 661.62 646.10 42.56 o 4 11 0 1040.52 1009.77 52.08 o 5 11 0 328.65 384.40 41.99 o 6 11 0 1538.32 1519.01 93.45 o 7 11 0 132.04 80.27 39.66 o 0 12 0 8179.92 8147.91 210.24 o 1 12 0 424.15 498.18 58.70 o 2 12 0 2550.61 2488.86 71.16 o 3 12 0 527.04 486.13 56.27 o 4 12 0 6994.09 6717.46 148.14 o 5 12 0 134.62 150.35 35.23 o 6 12 0 2523.11 2716.78 94.13 o 7 12 0 31.72 28.57 43.65 o 1 13 0 60.19 89.55 24.71 o 2 13 0 2758.70 2515.01 73.24 o 3 13 0 77.51 155.33 29.20 o 4 13 0 3671.38 3547.54 95.20 o 5 13 0 23.37 41.53 29.17 o 6 13 0 4524.44 4357.33 116.00 o 7 13 0 257.74 295.73 55.60 o 0 14 0 98613.09 99303.80 1892.84 o 1 14 0 528.74 491.37 40.35 o 2 14 0 52557.87 51975.42 798.92 o 3 14 0 475.36 514.01 49.63 o 4 14 0 11.12 17.56 31.11 o 5 14 0 109.82 176.73 36.34 o 6 14 0 11926.88 11874.86 263.76 o 1 15 0 238.04 234.08 35.81 o 2 15 0 19886.46 19642.38 346.38 o 3 15 0 1.90 85.59 34.89 o 4 15 0 21839.76 20758.55 370.23 o 5 15 0 38.15 115.19 40.22 o 0 16 0 75145.51 75260.51 1469.24 o 1 16 0 50.28 103.39 30.88 o 2 16 0 31081.98 31183.72 516.51 o 3 16 0 0.10 1.38 30.90 o 4 16 0 640.50 686.21 62.71 o 5 16 0 694.45 680.31 73.16 o 1 17 0 263.53 229.45 42.95 o 2 17 0 5518.25 5516.16 146.90 o 3 17 0 13.40 19.99 35.02 o 4 17 0 2955.08 3039.52 139.44 o 0 18 0 4196.32 4343.20 166.47 o 1 18 0 163.61 186.62 59.04 o 2 18 0 3051.13 3172.26 111.57 o 3 18 0 112.67 167.78 45.37 o 1 19 0 240.69 244.25 64.30 o -9 0 1 1938.62 2055.48 188.67 o -7 0 1 2629.17 2559.42 106.42 o -5 0 1 207.95 310.35 44.41 o -3 0 1 261.43 255.63 37.43 o -1 0 1 10546.63 10975.41 255.16 o 3 0 1 172.46 176.92 27.58 o 5 0 1 21250.96 20881.76 430.27 o 7 0 1 27264.10 27993.34 582.85 o 9 0 1 8890.69 9693.41 369.67 o -9 1 1 4010.88 3999.63 139.69 o -8 1 1 932.01 1112.19 74.68 o -7 1 1 203.38 234.92 32.34 o -6 1 1 23.78 82.72 23.79 o -5 1 1 5609.05 5235.16 119.32 o -4 1 1 1612.40 1611.63 136.85 o -3 1 1 28562.54 29729.07 487.70 o -2 1 1 2476.43 2668.36 57.49 o -1 1 1 27666.79 30130.90 440.44 o 0 1 1 2.28 0.33 0.96 o 1 1 1 25745.63 28476.78 410.85 o 2 1 1 296.96 317.26 17.63 o 3 1 1 34698.09 35529.02 665.92 o 4 1 1 0.14 48.94 20.28 o 5 1 1 12957.88 12478.98 278.12 o 6 1 1 30.86 5.99 20.06 o 7 1 1 5.41 -10.39 23.42 o 8 1 1 14.19 8.75 34.22 o 9 1 1 5865.97 5993.35 176.91 o -9 2 1 90.39 98.18 43.92 o -8 2 1 96.00 155.65 42.33 o -7 2 1 308.76 297.86 34.05 o -6 2 1 94.05 146.13 26.97 o -5 2 1 3207.80 3098.42 143.36 o -4 2 1 135.66 178.53 33.15 o -3 2 1 900.93 778.76 31.37 o -2 2 1 1127.03 1307.83 50.02 o -1 2 1 573.36 567.28 12.72 o 0 2 1 469.06 484.36 9.96 o 1 2 1 31.45 64.92 6.32 o 2 2 1 863.00 897.35 30.03 o 3 2 1 407.32 359.41 19.31 o 4 2 1 1103.46 1070.09 58.20 o 5 2 1 14116.42 13886.00 262.57 o 6 2 1 199.46 264.24 36.81 o 7 2 1 16040.57 16042.05 257.91 o 8 2 1 103.48 124.45 41.04 o 9 2 1 6271.04 6689.59 188.95 o -9 3 1 2708.51 2883.44 118.38 o -8 3 1 393.32 478.75 56.27 o -7 3 1 6955.73 6807.27 159.84 o -6 3 1 204.03 332.93 58.07 o -5 3 1 61.95 85.30 22.04 o -4 3 1 1338.51 1293.09 47.12 o -3 3 1 11368.66 11416.63 205.42 o -2 3 1 4503.26 4798.08 75.81 o -1 3 1 2580.06 2530.18 51.70 o 0 3 1 1.24 15.35 4.51 o 1 3 1 3051.56 2915.44 48.84 o 2 3 1 937.37 1003.94 29.14 o 3 3 1 10483.68 10578.39 157.28 o 4 3 1 456.01 524.90 28.66 o 5 3 1 1408.33 1480.52 50.77 o 6 3 1 703.75 820.55 42.08 o 7 3 1 538.44 564.83 42.79 o 8 3 1 277.13 370.42 50.71 o 9 3 1 1805.37 1928.26 97.45 o -9 4 1 1209.39 1324.56 139.95 o -8 4 1 446.91 501.10 57.59 o -7 4 1 644.70 725.62 47.83 o -6 4 1 49.47 144.94 27.27 o -5 4 1 13473.44 13301.52 228.40 o -4 4 1 2785.50 2792.83 75.44 o -3 4 1 15029.15 15278.09 217.97 o -2 4 1 113.13 121.32 11.21 o -1 4 1 2985.23 3168.41 53.33 o 0 4 1 375.23 423.04 13.66 o 1 4 1 4.15 27.39 6.88 o 2 4 1 467.08 496.32 20.27 o 3 4 1 3266.09 3391.20 59.56 o 4 4 1 2097.63 2158.87 50.37 o 5 4 1 11126.67 10984.19 218.79 o 6 4 1 253.16 354.07 31.86 o 7 4 1 8457.20 8658.35 161.99 o 8 4 1 874.80 916.10 69.48 o 9 4 1 3815.08 4251.56 145.34 o -9 5 1 30.32 -5.62 57.69 o -8 5 1 10.87 46.98 37.42 o -7 5 1 2761.06 2892.70 105.19 o -6 5 1 13.34 107.12 45.67 o -5 5 1 555.13 655.93 38.83 o -4 5 1 780.60 777.00 33.10 o -3 5 1 199.76 212.99 14.80 o -2 5 1 200.92 211.66 17.36 o -1 5 1 3101.05 3140.88 55.08 o 0 5 1 6.92 10.89 6.11 o 1 5 1 437.43 432.12 21.76 o 2 5 1 404.15 387.08 18.55 o 3 5 1 734.62 793.67 25.52 o 4 5 1 88.96 134.83 15.29 o 5 5 1 162.58 220.89 27.11 o 6 5 1 508.34 550.79 40.56 o 7 5 1 410.19 454.59 39.84 o 8 5 1 268.26 237.80 55.79 o 9 5 1 586.75 683.40 82.57 o -9 6 1 25.99 103.30 50.15 o -8 6 1 23.01 88.51 40.93 o -7 6 1 3803.05 3789.64 89.94 o -6 6 1 890.07 829.64 43.32 o -5 6 1 2025.44 1884.46 62.48 o -4 6 1 1488.84 1562.45 47.53 o -3 6 1 17926.80 18578.07 265.93 o -2 6 1 907.30 862.02 28.61 o -1 6 1 1890.92 2029.04 38.85 o 0 6 1 29.43 11.87 7.46 o 1 6 1 3278.33 3387.75 69.58 o 2 6 1 513.21 548.78 31.43 o 3 6 1 7182.68 7407.35 121.01 o 4 6 1 159.91 179.79 25.38 o 5 6 1 5493.03 5331.12 97.89 o 6 6 1 1.50 -7.50 19.48 o 7 6 1 12941.08 12923.31 205.29 o 8 6 1 150.70 234.11 46.75 o 9 6 1 4531.91 4747.42 249.32 o -8 7 1 65.95 188.12 47.30 o -7 7 1 808.16 867.77 50.95 o -6 7 1 266.48 336.35 31.50 o -5 7 1 908.08 892.66 52.19 o -4 7 1 434.38 567.41 49.36 o -3 7 1 7530.67 7602.25 125.09 o -2 7 1 4489.02 4564.24 83.76 o -1 7 1 2187.37 1965.61 56.32 o 0 7 1 1.20 10.54 7.29 o 1 7 1 317.25 286.24 22.17 o 2 7 1 4755.89 4740.54 85.76 o 3 7 1 113.69 165.35 17.68 o 4 7 1 564.76 585.86 36.81 o 5 7 1 288.52 297.43 27.89 o 6 7 1 101.61 129.97 24.99 o 7 7 1 3.29 -7.30 25.28 o 8 7 1 117.15 192.23 47.36 o -8 8 1 27.47 52.72 43.14 o -7 8 1 643.50 750.21 50.91 o -6 8 1 4.77 8.74 23.23 o -5 8 1 8295.31 8061.64 161.74 o -4 8 1 3.93 10.20 18.05 o -3 8 1 29.75 34.03 14.50 o -2 8 1 112.17 102.51 19.89 o -1 8 1 97.96 85.29 11.88 o 0 8 1 126.80 141.15 12.56 o 1 8 1 77.29 69.69 13.44 o 2 8 1 17.01 32.69 13.58 o 3 8 1 703.27 737.47 27.70 o 4 8 1 21.70 11.42 16.81 o 5 8 1 12107.82 11790.94 194.19 o 6 8 1 483.25 550.17 42.96 o 7 8 1 8381.08 8438.51 165.74 o 8 8 1 223.42 243.77 52.78 o -8 9 1 190.04 198.23 73.07 o -7 9 1 1468.06 1462.94 70.20 o -6 9 1 136.74 144.15 32.87 o -5 9 1 496.96 512.33 42.35 o -4 9 1 847.09 876.96 45.76 o -3 9 1 2661.69 2415.61 59.65 o -2 9 1 106.04 122.93 19.75 o -1 9 1 1119.23 1070.36 37.23 o 0 9 1 111.78 112.37 12.36 o 1 9 1 1888.61 1796.74 56.38 o 2 9 1 13.14 20.96 11.96 o 3 9 1 23.18 26.18 15.45 o 4 9 1 605.83 702.15 43.06 o 5 9 1 1176.82 1196.95 54.73 o 6 9 1 255.82 319.71 40.56 o 7 9 1 125.07 191.82 43.04 o 8 9 1 31.01 31.80 50.85 o -8 10 1 109.39 189.09 63.58 o -7 10 1 712.02 805.39 65.52 o -6 10 1 79.02 162.50 34.30 o -5 10 1 1646.25 1589.33 82.07 o -4 10 1 375.60 368.73 36.79 o -3 10 1 1955.13 1967.91 64.13 o -2 10 1 343.45 396.85 30.31 o -1 10 1 1824.66 1778.34 46.72 o 0 10 1 3.80 7.01 9.26 o 1 10 1 3837.31 3802.85 79.06 o 2 10 1 11.26 5.38 15.51 o 3 10 1 5443.42 5292.67 103.02 o 4 10 1 1409.73 1276.48 56.18 o 5 10 1 3710.50 3744.13 135.19 o 6 10 1 2097.09 2115.91 78.83 o 7 10 1 3102.11 3145.59 141.28 o 8 10 1 633.96 722.96 110.18 o -7 11 1 779.11 830.76 65.76 o -6 11 1 1210.31 1278.72 64.38 o -5 11 1 1884.16 1986.99 74.65 o -4 11 1 239.85 294.01 36.23 o -3 11 1 780.73 812.69 45.85 o -2 11 1 645.24 634.67 33.25 o -1 11 1 1966.21 1964.56 51.01 o 0 11 1 82.82 82.99 20.26 o 1 11 1 90.91 92.57 17.44 o 2 11 1 1110.52 1095.44 42.67 o 3 11 1 935.31 857.24 46.60 o 4 11 1 1.56 -13.28 23.54 o 5 11 1 386.06 463.40 45.01 o 6 11 1 1421.91 1373.93 67.80 o 7 11 1 20.04 61.25 39.34 o -7 12 1 27.23 50.29 37.44 o -6 12 1 164.10 210.85 37.87 o -5 12 1 1692.04 1595.25 69.64 o -4 12 1 682.82 707.52 51.08 o -3 12 1 550.94 527.36 43.99 o -2 12 1 913.44 903.96 41.54 o -1 12 1 261.40 248.29 29.25 o 0 12 1 675.32 686.11 39.73 o 1 12 1 576.43 617.80 37.93 o 2 12 1 102.05 75.66 20.04 o 3 12 1 2353.76 2174.16 105.24 o 4 12 1 5.07 31.30 27.91 o 5 12 1 6086.47 6103.50 144.01 o 6 12 1 133.50 177.97 39.70 o 7 12 1 1521.19 1692.92 104.25 o -7 13 1 2971.90 3178.65 128.14 o -6 13 1 1621.99 1687.03 79.50 o -5 13 1 12.28 -7.26 25.91 o -4 13 1 370.46 387.99 38.80 o -3 13 1 9061.60 9058.81 168.39 o -2 13 1 124.02 127.29 27.16 o -1 13 1 7474.76 7293.49 140.83 o 0 13 1 19.52 22.56 19.86 o 1 13 1 3726.16 3550.10 89.16 o 2 13 1 0.52 -1.23 21.49 o 3 13 1 9845.47 9364.20 191.93 o 4 13 1 190.68 271.23 38.03 o 5 13 1 2121.36 2123.65 82.11 o 6 13 1 394.28 431.44 50.36 o 7 13 1 1484.72 1622.26 113.94 o -6 14 1 111.55 244.26 57.91 o -5 14 1 984.09 1087.73 61.84 o -4 14 1 4.42 11.96 30.17 o -3 14 1 890.28 877.58 58.57 o -2 14 1 2422.85 2336.08 84.32 o -1 14 1 1076.15 1065.23 60.55 o 0 14 1 7091.79 6896.26 139.93 o 1 14 1 28.28 48.86 24.67 o 2 14 1 1001.79 1043.15 60.22 o 3 14 1 6839.99 6823.94 158.23 o 4 14 1 716.87 688.18 56.47 o 5 14 1 7549.45 7510.92 159.95 o 6 14 1 1143.14 1250.58 94.11 o -5 15 1 4799.15 4434.55 148.75 o -4 15 1 1392.04 1472.80 73.90 o -3 15 1 16816.04 16538.75 305.59 o -2 15 1 511.05 584.90 52.51 o -1 15 1 1435.89 1508.97 62.89 o 0 15 1 39.74 83.11 28.48 o 1 15 1 904.61 977.36 55.07 o 2 15 1 551.00 559.10 52.33 o 3 15 1 16006.98 15285.83 287.48 o 4 15 1 581.19 625.56 57.70 o 5 15 1 5054.63 4921.46 200.30 o -5 16 1 733.98 799.21 77.21 o -4 16 1 3.60 46.32 36.46 o -3 16 1 397.18 516.74 53.17 o -2 16 1 2533.59 2547.35 93.21 o -1 16 1 710.42 815.20 59.23 o 0 16 1 6078.19 6063.69 136.37 o 1 16 1 127.61 202.71 34.84 o 2 16 1 2920.63 2922.08 99.06 o 3 16 1 3.34 31.20 32.39 o 4 16 1 61.01 60.60 37.26 o 5 16 1 2143.07 2415.27 111.23 o -4 17 1 1403.50 1511.88 99.54 o -3 17 1 312.48 354.85 51.47 o -2 17 1 232.50 295.76 44.43 o -1 17 1 486.82 504.59 52.59 o 0 17 1 0.01 49.21 31.18 o 1 17 1 30.46 56.35 35.23 o 2 17 1 6.26 9.20 36.81 o 3 17 1 335.39 340.09 49.47 o 4 17 1 7.71 5.29 40.31 o -3 18 1 2996.76 2833.63 121.85 o -2 18 1 824.40 886.53 70.78 o -1 18 1 595.34 626.07 58.98 o 0 18 1 1209.25 1285.90 66.31 o 1 18 1 1383.97 1295.03 74.12 o 2 18 1 950.15 940.51 70.84 o 3 18 1 773.23 899.10 72.25 o -1 19 1 160.18 187.76 46.51 o 0 19 1 65.17 42.22 47.15 o 1 19 1 3.68 46.08 40.76 o -8 0 2 2249.89 2415.10 140.96 o 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