#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206015.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_2206015_Fobs loop_ _publ_author_name 'Tooke, Duncan M.' 'Lutz, Martin' 'Spek, Anthony L.' _publ_section_title ; A second polymorph of cyclo-tetrakis{\m~2~-[(dimethylamino)methyl]phenyl-\k^3^C^2^:C^2^,N}copper tetrahydrofuran solvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1245 _journal_page_last m1247 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.4952 _cell_length_b 13.2026 _cell_length_c 31.5269 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file lh6430Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1821c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 308.19 _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, z+1/2' 'x+1/2, -y+1/2, -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 16185.36 16504.81 315.62 o 4 0 0 28399.59 30305.81 591.07 o 6 0 0 13592.89 13395.09 295.67 o 8 0 0 4138.61 3791.34 94.79 o 10 0 0 11216.14 9892.50 663.68 o 2 1 0 16775.86 17335.81 255.38 o 3 1 0 30674.06 31751.31 421.63 o 4 1 0 164.26 93.29 6.03 o 5 1 0 1182.26 1121.47 18.17 o 6 1 0 4875.16 4731.51 69.47 o 7 1 0 15753.36 15856.18 218.95 o 8 1 0 275.06 301.87 14.02 o 9 1 0 10264.80 10077.18 206.74 o 10 1 0 17.13 -24.96 37.84 o 11 1 0 334.84 329.41 59.48 o 0 2 0 44505.96 44841.34 1543.38 o 1 2 0 14946.20 15712.12 327.46 o 2 2 0 29580.91 30851.49 576.08 o 3 2 0 994.43 1050.11 19.37 o 4 2 0 5961.79 7422.12 110.87 o 5 2 0 8991.85 8863.59 133.36 o 6 2 0 15826.79 16320.78 244.45 o 7 2 0 2077.37 2163.18 39.63 o 8 2 0 139.43 162.02 10.76 o 9 2 0 41.79 50.97 15.56 o 10 2 0 1046.22 1025.22 57.88 o 11 2 0 112.62 104.67 53.38 o 12 2 0 12.65 59.48 57.54 o 1 3 0 361.68 416.89 8.85 o 2 3 0 202.86 229.50 10.85 o 3 3 0 11218.54 11800.53 236.73 o 4 3 0 7891.72 7801.67 130.25 o 5 3 0 4263.92 4363.40 67.62 o 6 3 0 6798.85 6802.61 115.90 o 7 3 0 135.61 157.75 9.79 o 8 3 0 4556.25 4585.00 88.37 o 9 3 0 1332.48 1396.24 43.88 o 10 3 0 282.35 275.11 27.44 o 11 3 0 1631.76 1583.04 66.76 o 12 3 0 4.00 37.57 59.20 o 0 4 0 508.89 485.77 15.56 o 1 4 0 1044.08 1095.02 23.47 o 2 4 0 17150.31 16788.35 392.73 o 3 4 0 3271.80 3402.57 77.97 o 4 4 0 43.54 71.92 9.54 o 5 4 0 2807.53 2650.97 43.23 o 6 4 0 3124.56 3272.61 74.59 o 7 4 0 64.78 80.63 11.68 o 8 4 0 4331.31 4269.97 87.00 o 9 4 0 6153.30 5962.56 126.32 o 10 4 0 827.57 691.24 40.79 o 11 4 0 7.07 9.58 33.89 o 1 5 0 3257.82 3187.09 64.85 o 2 5 0 3352.51 3191.47 67.71 o 3 5 0 18970.90 19038.22 371.45 o 4 5 0 4132.47 4635.64 92.98 o 5 5 0 213.24 222.50 17.47 o 6 5 0 4355.77 4356.27 83.05 o 7 5 0 523.77 595.60 19.81 o 8 5 0 1856.37 1816.41 49.46 o 9 5 0 65.12 99.89 15.71 o 10 5 0 1456.17 1546.11 63.67 o 11 5 0 2149.84 2342.33 93.88 o 0 6 0 5529.29 6092.20 182.10 o 1 6 0 9680.20 10311.87 179.88 o 2 6 0 33620.74 34731.89 693.56 o 3 6 0 484.60 421.84 12.59 o 4 6 0 9388.65 9672.86 192.85 o 5 6 0 4692.45 4705.87 97.63 o 6 6 0 6895.08 6718.64 119.33 o 7 6 0 1295.83 1294.90 35.55 o 8 6 0 147.32 119.28 16.12 o 9 6 0 5276.94 5486.85 127.50 o 10 6 0 80.08 113.03 36.41 o 11 6 0 1797.47 1632.14 76.50 o 1 7 0 167.67 204.30 8.94 o 2 7 0 2125.12 2080.81 38.74 o 3 7 0 24106.39 23097.88 383.90 o 4 7 0 1870.37 1872.10 37.79 o 5 7 0 4.64 25.26 9.69 o 6 7 0 12467.10 12733.46 235.35 o 7 7 0 3609.27 3338.42 67.66 o 8 7 0 869.28 924.85 51.21 o 9 7 0 365.04 421.90 23.84 o 10 7 0 52.78 36.11 27.49 o 11 7 0 249.01 272.29 38.86 o 0 8 0 30653.47 31825.10 948.89 o 1 8 0 34.44 83.67 8.25 o 2 8 0 4383.37 4345.51 71.93 o 3 8 0 14.46 11.55 6.12 o 4 8 0 5326.29 5225.77 87.05 o 5 8 0 3752.01 3748.85 152.64 o 6 8 0 627.76 649.51 26.54 o 7 8 0 1908.52 1935.09 52.38 o 8 8 0 18.53 63.37 19.69 o 9 8 0 191.35 170.87 22.24 o 10 8 0 692.86 541.06 48.21 o 1 9 0 2650.40 2754.23 56.18 o 2 9 0 2028.98 1974.74 39.28 o 3 9 0 464.59 454.95 14.46 o 4 9 0 3249.26 3210.60 67.98 o 5 9 0 696.08 666.50 22.93 o 6 9 0 2777.83 2812.51 64.09 o 7 9 0 796.84 830.67 25.77 o 8 9 0 1264.48 1152.49 35.15 o 9 9 0 158.66 117.65 20.49 o 10 9 0 39.36 69.95 51.57 o 0 10 0 2717.71 2806.03 85.50 o 1 10 0 8746.25 8985.68 152.17 o 2 10 0 2111.18 2083.34 46.93 o 3 10 0 30.74 13.71 14.41 o 4 10 0 712.71 667.04 25.08 o 5 10 0 866.28 799.21 27.01 o 6 10 0 175.13 144.74 17.69 o 7 10 0 3307.84 3339.40 75.37 o 8 10 0 424.38 491.51 33.14 o 9 10 0 2.90 -11.53 17.49 o 10 10 0 268.03 227.93 76.67 o 1 11 0 915.57 906.68 22.96 o 2 11 0 670.79 663.01 27.06 o 3 11 0 1804.05 1769.03 48.46 o 4 11 0 568.01 553.32 23.95 o 5 11 0 207.88 189.47 21.15 o 6 11 0 75.09 125.64 29.14 o 7 11 0 645.58 617.04 29.04 o 8 11 0 227.79 213.79 19.87 o 9 11 0 43.68 50.57 18.40 o 0 12 0 754.09 826.56 33.25 o 1 12 0 4.22 22.06 11.32 o 2 12 0 2395.37 2358.98 56.24 o 3 12 0 266.52 259.56 21.64 o 4 12 0 3639.00 3732.37 95.70 o 5 12 0 17.87 34.15 18.76 o 6 12 0 159.30 122.73 21.34 o 7 12 0 42.32 40.78 18.79 o 8 12 0 1194.50 1225.49 51.98 o 1 13 0 1327.60 1342.49 40.51 o 2 13 0 1674.50 1621.40 55.53 o 3 13 0 4221.22 4209.93 115.87 o 4 13 0 22.69 67.24 18.89 o 5 13 0 328.11 288.91 24.09 o 6 13 0 318.58 357.15 37.84 o 7 13 0 1101.03 1039.06 38.29 o 8 13 0 2500.12 2371.08 94.23 o 0 14 0 839.22 816.37 52.15 o 1 14 0 1876.78 1943.27 77.15 o 2 14 0 11.70 1.65 17.82 o 3 14 0 1690.39 1723.55 75.25 o 4 14 0 219.37 253.92 25.43 o 5 14 0 91.11 109.05 25.31 o 6 14 0 727.22 661.92 35.65 o 7 14 0 301.86 312.58 26.71 o 1 15 0 267.39 281.52 25.70 o 2 15 0 2031.36 1964.87 71.74 o 3 15 0 107.86 153.95 32.78 o 4 15 0 533.25 477.30 30.32 o 5 15 0 1559.23 1570.43 64.85 o 0 16 0 677.40 653.28 79.58 o 1 16 0 16.61 24.80 19.95 o 2 16 0 585.94 610.06 51.62 o 3 16 0 716.07 693.62 39.61 o 4 16 0 10.30 23.13 60.31 o 1 17 0 1099.54 1171.06 60.07 o 2 0 1 25470.82 26863.09 368.67 o 3 0 1 4457.72 4702.45 66.83 o 4 0 1 1096.66 1033.79 15.10 o 5 0 1 6903.62 6489.64 89.35 o 6 0 1 90.91 132.74 9.02 o 7 0 1 11318.08 11411.37 167.20 o 8 0 1 20433.62 20154.27 412.70 o 9 0 1 3595.04 3453.74 66.64 o 10 0 1 202.68 272.85 72.29 o 11 0 1 266.37 222.19 44.37 o -11 1 1 164.95 158.47 59.48 o -10 1 1 4.82 3.90 17.10 o -9 1 1 646.02 691.35 32.80 o -8 1 1 8958.59 8776.96 132.92 o -7 1 1 16781.03 16525.98 227.76 o -6 1 1 34.91 78.33 8.75 o -5 1 1 3974.60 3968.85 59.72 o -4 1 1 8881.00 9186.59 125.22 o -3 1 1 6634.30 6876.52 105.41 o -2 1 1 7780.72 7984.87 115.04 o -1 1 1 47465.88 49313.89 2095.29 o 0 1 1 157.41 155.88 8.19 o 1 1 1 47043.32 47658.37 1790.00 o 2 1 1 8995.11 9364.93 159.98 o 3 1 1 6794.00 7085.73 96.08 o 4 1 1 9132.06 9445.45 175.90 o 5 1 1 3664.69 3620.56 51.08 o 6 1 1 68.63 128.92 8.16 o 7 1 1 16739.91 16660.23 237.91 o 8 1 1 8229.21 8074.08 169.90 o 9 1 1 525.58 530.85 21.19 o 10 1 1 5.67 20.74 14.74 o 11 1 1 140.45 99.54 37.85 o -12 2 1 494.27 534.60 89.15 o -11 2 1 774.71 806.48 84.85 o -10 2 1 1516.84 1496.09 53.06 o -9 2 1 947.22 873.16 24.90 o -8 2 1 3627.85 3645.91 97.61 o -7 2 1 7089.86 7171.49 114.65 o -6 2 1 391.89 398.79 10.94 o -5 2 1 3468.31 3591.51 53.39 o -4 2 1 9788.95 10125.98 157.70 o -3 2 1 12146.32 12358.64 184.46 o -2 2 1 13059.22 13759.53 273.12 o -1 2 1 16561.52 16951.75 314.61 o 0 2 1 623.84 770.01 12.09 o 1 2 1 15004.81 15273.64 280.23 o 2 2 1 12951.95 13613.38 248.07 o 3 2 1 12466.75 12769.96 204.98 o 4 2 1 9701.60 10097.17 143.81 o 5 2 1 4003.23 4242.32 62.49 o 6 2 1 348.26 340.20 10.72 o 7 2 1 6786.55 6776.59 123.16 o 8 2 1 3755.59 3867.60 78.68 o 9 2 1 1048.77 999.20 29.72 o 10 2 1 1490.31 1615.25 49.27 o 11 2 1 780.66 868.87 83.19 o 12 2 1 570.54 429.65 59.62 o -12 3 1 308.55 258.29 66.96 o -11 3 1 331.45 345.05 29.19 o -10 3 1 965.66 863.86 49.01 o -9 3 1 1413.42 1326.03 40.37 o -8 3 1 315.30 303.38 17.57 o -7 3 1 1023.63 1033.67 32.26 o -6 3 1 2251.74 2361.23 41.14 o -5 3 1 1210.26 1245.18 22.04 o -4 3 1 17953.53 18832.43 300.20 o -3 3 1 3176.09 3258.59 63.27 o -2 3 1 13888.32 14008.55 253.34 o -1 3 1 12165.70 12069.68 190.05 o 0 3 1 11677.11 12153.44 200.10 o 1 3 1 12172.78 12103.69 209.00 o 2 3 1 14113.45 14656.21 298.81 o 3 3 1 2959.01 3038.06 58.36 o 4 3 1 18211.83 19183.89 302.14 o 5 3 1 1124.36 1123.15 26.35 o 6 3 1 2438.00 2574.36 45.12 o 7 3 1 1149.01 1205.81 24.29 o 8 3 1 320.33 291.19 23.24 o 9 3 1 1532.63 1491.20 48.59 o 10 3 1 1051.33 994.28 45.55 o 11 3 1 293.89 351.34 32.76 o 12 3 1 253.59 183.98 65.30 o -11 4 1 912.37 912.76 88.35 o -10 4 1 5496.60 5315.36 184.05 o -9 4 1 1815.80 1639.71 77.14 o -8 4 1 758.22 790.60 23.50 o -7 4 1 565.20 577.83 19.38 o -6 4 1 417.74 417.51 14.92 o -5 4 1 1343.75 1352.12 27.00 o -4 4 1 1675.17 1453.34 35.71 o -3 4 1 13000.79 13322.67 265.45 o -2 4 1 668.18 718.86 14.61 o -1 4 1 1706.68 1773.38 39.05 o 0 4 1 16255.90 16394.27 269.60 o 1 4 1 1368.28 1466.38 26.36 o 2 4 1 813.71 888.16 24.68 o 3 4 1 13546.40 14002.06 264.13 o 4 4 1 1620.28 1367.57 30.88 o 5 4 1 1469.98 1475.47 29.59 o 6 4 1 443.21 414.13 15.85 o 7 4 1 575.80 582.62 22.71 o 8 4 1 699.87 722.94 21.76 o 9 4 1 1968.89 1833.03 57.23 o 10 4 1 5416.97 5511.25 162.33 o 11 4 1 1032.08 970.52 107.17 o -11 5 1 740.77 634.37 42.29 o -10 5 1 2178.17 2061.44 70.59 o -9 5 1 5048.02 5015.58 107.50 o -8 5 1 1447.44 1408.22 38.69 o -7 5 1 3250.04 3242.16 66.84 o -6 5 1 433.29 429.89 25.10 o -5 5 1 4057.42 4134.88 74.69 o -4 5 1 4115.58 3972.19 81.66 o -3 5 1 15803.87 15771.38 296.93 o -2 5 1 1713.40 1725.40 28.64 o -1 5 1 10729.79 10706.53 179.04 o 0 5 1 1032.34 1091.53 30.27 o 1 5 1 11006.87 11215.08 171.62 o 2 5 1 1601.45 1580.82 40.62 o 3 5 1 15277.90 15747.70 296.59 o 4 5 1 4599.52 4431.00 94.79 o 5 5 1 4212.00 4291.30 74.68 o 6 5 1 425.86 433.13 16.87 o 7 5 1 3221.32 3193.83 64.80 o 8 5 1 1394.90 1540.56 46.67 o 9 5 1 4952.26 5062.15 122.67 o 10 5 1 2379.50 2337.24 79.36 o 11 5 1 836.33 733.35 48.48 o -11 6 1 1503.96 1421.17 64.22 o -10 6 1 3894.20 3853.54 119.54 o -9 6 1 365.72 351.79 30.20 o -8 6 1 1001.89 1007.30 32.58 o -7 6 1 2933.66 2852.86 61.65 o -6 6 1 1987.49 1974.18 44.05 o -5 6 1 11625.10 11453.03 184.37 o -4 6 1 18868.55 18476.21 304.50 o -3 6 1 1898.14 1963.91 42.20 o -2 6 1 2464.89 2505.09 37.52 o -1 6 1 4468.85 4544.63 88.45 o 0 6 1 24755.09 25606.29 498.14 o 1 6 1 4389.23 4509.80 92.43 o 2 6 1 2428.87 2490.80 45.46 o 3 6 1 1895.48 2001.74 37.82 o 4 6 1 18584.38 18263.77 355.20 o 5 6 1 11622.56 11505.48 226.44 o 6 6 1 2114.17 2318.30 47.12 o 7 6 1 3221.17 3188.74 78.76 o 8 6 1 1070.93 1130.67 65.21 o 9 6 1 403.06 375.96 23.45 o 10 6 1 3744.37 3720.52 122.31 o 11 6 1 1431.22 1350.48 67.98 o -11 7 1 560.15 569.85 46.30 o -10 7 1 680.05 649.19 46.35 o -9 7 1 591.09 580.92 31.42 o -8 7 1 2101.36 2203.20 58.56 o -7 7 1 5291.67 5190.37 100.29 o -6 7 1 1912.97 1806.25 52.15 o -5 7 1 11971.33 11688.22 286.80 o -4 7 1 7697.45 7271.83 126.29 o -3 7 1 6607.05 6403.02 95.63 o -2 7 1 2232.10 2254.26 36.60 o -1 7 1 4927.65 4735.26 84.39 o 0 7 1 98.52 66.86 9.54 o 1 7 1 4846.29 4676.85 116.37 o 2 7 1 2338.47 2322.55 43.28 o 3 7 1 6812.52 6544.97 147.64 o 4 7 1 7751.13 7507.25 144.88 o 5 7 1 12223.55 12131.69 279.72 o 6 7 1 2169.08 2148.92 44.51 o 7 7 1 5003.17 4768.42 99.43 o 8 7 1 2101.67 2124.55 53.19 o 9 7 1 541.51 496.94 26.46 o 10 7 1 702.89 690.22 40.32 o 11 7 1 557.14 589.25 45.41 o -10 8 1 176.44 216.06 42.79 o -9 8 1 1102.19 1010.06 36.63 o -8 8 1 2109.73 1999.47 50.08 o -7 8 1 622.83 644.16 23.92 o -6 8 1 1666.76 1526.14 40.34 o -5 8 1 5857.91 5858.24 199.59 o -4 8 1 4221.86 4147.41 88.11 o -3 8 1 1014.98 961.77 20.28 o -2 8 1 6536.60 6270.63 105.07 o -1 8 1 10260.43 10359.92 195.16 o 0 8 1 35.51 59.54 9.05 o 1 8 1 10110.49 10235.42 247.86 o 2 8 1 6496.15 6311.80 109.96 o 3 8 1 985.60 975.38 24.53 o 4 8 1 4314.47 4141.21 80.42 o 5 8 1 6160.53 6159.57 114.95 o 6 8 1 1721.06 1602.55 54.60 o 7 8 1 640.71 645.02 24.21 o 8 8 1 2114.65 2002.25 47.97 o 9 8 1 1072.03 1027.19 34.00 o 10 8 1 205.81 262.01 34.42 o -10 9 1 278.75 376.19 34.18 o -9 9 1 114.76 86.94 18.33 o -8 9 1 1859.68 1799.24 54.98 o -7 9 1 1210.09 1195.18 42.16 o -6 9 1 2307.45 2250.52 59.74 o -5 9 1 232.63 236.26 17.64 o -4 9 1 735.19 739.27 30.39 o -3 9 1 1724.38 1691.37 33.28 o -2 9 1 1634.21 1518.50 34.53 o -1 9 1 2341.53 2336.27 41.14 o 0 9 1 17197.83 17200.56 316.27 o 1 9 1 2555.20 2572.85 45.43 o 2 9 1 1484.67 1459.91 29.30 o 3 9 1 1775.00 1722.78 40.70 o 4 9 1 755.65 787.87 34.16 o 5 9 1 205.38 202.59 16.22 o 6 9 1 2460.30 2350.34 62.83 o 7 9 1 1081.24 1026.40 32.28 o 8 9 1 1891.66 1838.16 46.86 o 9 9 1 72.16 59.75 15.73 o 10 9 1 335.21 338.60 48.36 o -10 10 1 185.01 235.65 33.98 o -9 10 1 595.90 620.46 55.99 o -8 10 1 439.80 461.09 40.34 o -7 10 1 2429.19 2365.07 53.85 o -6 10 1 1447.86 1288.43 56.96 o -5 10 1 1176.72 1179.56 35.39 o -4 10 1 10.30 30.30 13.47 o -3 10 1 1134.51 1193.42 32.88 o -2 10 1 469.00 458.28 16.42 o -1 10 1 3669.76 3609.99 96.95 o 0 10 1 2896.49 2917.31 57.86 o 1 10 1 3877.97 3946.79 80.84 o 2 10 1 371.66 360.37 14.51 o 3 10 1 1216.91 1276.51 42.16 o 4 10 1 0.50 -0.66 23.11 o 5 10 1 938.38 913.69 36.91 o 6 10 1 1336.05 1255.08 37.77 o 7 10 1 2417.43 2432.65 75.26 o 8 10 1 419.46 400.84 21.69 o 9 10 1 560.99 556.34 41.41 o 10 10 1 164.52 177.50 33.32 o -9 11 1 8.34 16.42 18.72 o -8 11 1 561.53 578.69 35.25 o -7 11 1 971.93 921.33 32.67 o -6 11 1 3575.27 3580.93 82.24 o -5 11 1 4133.08 4165.98 92.24 o -4 11 1 2393.72 2285.30 53.37 o -3 11 1 124.86 121.50 17.22 o -2 11 1 1023.83 892.97 38.90 o -1 11 1 1220.51 1232.58 29.41 o 0 11 1 5343.30 5292.72 95.50 o 1 11 1 1329.04 1297.28 30.02 o 2 11 1 1103.07 1069.25 27.67 o 3 11 1 138.32 131.46 17.43 o 4 11 1 2361.17 2166.63 71.49 o 5 11 1 4294.04 4090.15 104.79 o 6 11 1 3508.90 3537.91 93.84 o 7 11 1 1050.41 1042.44 45.91 o 8 11 1 514.66 473.67 25.28 o 9 11 1 12.24 7.54 20.99 o -8 12 1 468.76 418.31 26.64 o -7 12 1 310.59 280.36 23.45 o -6 12 1 3100.77 2923.54 91.05 o -5 12 1 4773.95 4865.04 158.72 o -4 12 1 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