#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202997.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_2202997_Fobs loop_ _publ_author_name 'Xu, Feng-Bo' 'Xu, Hu' 'Leng, Xue-Bing' 'Song, Hai-Bin' 'Li, Qing-Shan' 'Zou, Ru-Yi' 'Zhang, Zheng-Zhi' _publ_section_title ; {\m-9,10-Bis[(n-propylamino)methyl]anthracene-\k^2^N:N'}bis{bis[6-chloro-2-(diphenylphosphino)pyridine-\kP]copper(I)} diperchlorate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1044 _journal_page_last m1045 _journal_volume 59 _journal_year 2003 _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 95.409 _cell_angle_gamma 90.000 _cell_length_a 13.5067 _cell_length_b 18.3592 _cell_length_c 17.9681 _exptl_crystal_F_000 1892.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ww6114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 990618B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.25 _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 36866.87 46003.18 332.68 o 4 0 0 38210.04 32174.32 2197.91 o 6 0 0 3479.34 3639.69 151.51 o 8 0 0 454.26 483.46 82.01 o 10 0 0 349.21 331.12 64.85 o 12 0 0 13.93 47.69 88.99 o 14 0 0 9.70 112.83 108.18 o 16 0 0 43.53 283.83 132.61 o 1 1 0 40366.14 20174.68 9804.52 o 3 1 0 32826.91 33997.91 378.14 o 4 1 0 13948.89 13609.21 309.18 o 5 1 0 2574.79 2686.12 105.94 o 6 1 0 698.61 728.63 57.38 o 7 1 0 5040.56 5147.12 100.53 o 8 1 0 63.50 96.29 24.01 o 9 1 0 6004.18 5630.77 181.13 o 10 1 0 1507.09 1460.51 61.05 o 11 1 0 188.17 173.65 43.56 o 12 1 0 92.54 137.21 55.71 o 13 1 0 27.66 61.78 65.79 o 14 1 0 178.08 253.20 85.36 o 15 1 0 22.46 -76.77 81.79 o 3 2 0 24905.86 24583.02 7159.10 o 4 2 0 320.77 282.58 27.30 o 5 2 0 6769.02 6514.09 69.18 o 6 2 0 2867.63 2952.33 58.58 o 7 2 0 846.44 786.21 33.75 o 8 2 0 2332.33 2199.41 53.42 o 9 2 0 807.72 749.21 52.92 o 10 2 0 254.83 278.53 45.06 o 11 2 0 429.33 543.13 65.43 o 12 2 0 5.16 -31.46 70.67 o 13 2 0 597.56 555.79 88.03 o 14 2 0 4.58 16.04 107.60 o 15 2 0 103.10 125.88 89.80 o 3 3 0 6096.24 6179.45 227.06 o 4 3 0 11566.57 8697.15 2344.94 o 5 3 0 2558.13 3119.02 158.78 o 6 3 0 23189.06 25161.77 184.40 o 7 3 0 285.72 262.17 33.08 o 8 3 0 361.38 318.60 29.44 o 9 3 0 30.19 -23.26 28.07 o 10 3 0 211.46 153.64 38.42 o 11 3 0 69.05 101.93 50.66 o 12 3 0 273.22 274.06 63.48 o 13 3 0 118.75 61.22 57.49 o 14 3 0 152.77 101.36 86.95 o 15 3 0 0.20 -71.86 80.53 o 0 4 0 15680.63 11934.44 143.72 o 1 4 0 14673.45 14742.29 593.77 o 3 4 0 4310.14 4607.84 231.48 o 4 4 0 126.01 120.41 20.72 o 5 4 0 12127.27 11730.90 440.79 o 6 4 0 58.51 53.91 23.89 o 7 4 0 7674.57 7910.24 206.24 o 8 4 0 3206.71 3231.30 91.34 o 9 4 0 61.42 36.90 29.79 o 10 4 0 460.63 434.86 42.23 o 11 4 0 6.54 33.49 45.99 o 12 4 0 115.28 81.59 58.27 o 13 4 0 65.07 137.54 62.57 o 14 4 0 66.72 61.86 66.45 o 15 4 0 29.38 62.52 137.55 o 1 5 0 8301.34 11209.33 412.20 o 2 5 0 10396.92 11293.14 170.26 o 3 5 0 147.86 121.92 25.83 o 4 5 0 7.79 -17.33 17.33 o 5 5 0 1049.21 882.30 40.85 o 6 5 0 574.67 555.41 33.28 o 7 5 0 6155.00 5916.94 1677.76 o 8 5 0 207.46 132.54 39.33 o 9 5 0 1335.41 1338.36 56.05 o 10 5 0 3.07 8.58 35.05 o 11 5 0 467.01 430.14 54.11 o 12 5 0 503.78 486.43 66.89 o 13 5 0 106.29 103.92 63.15 o 14 5 0 34.20 -45.91 64.99 o 15 5 0 134.75 165.76 129.12 o 0 6 0 24277.88 27398.35 551.95 o 1 6 0 961.69 954.99 59.77 o 2 6 0 46.51 115.36 61.92 o 3 6 0 7417.13 8325.30 140.35 o 4 6 0 1061.09 1198.21 57.14 o 5 6 0 19.39 11.36 22.10 o 6 6 0 2414.66 2501.20 59.07 o 7 6 0 47.62 55.04 27.82 o 8 6 0 949.43 886.39 243.46 o 9 6 0 41.48 48.77 33.23 o 10 6 0 953.32 1015.78 53.55 o 11 6 0 757.03 678.53 62.01 o 12 6 0 118.23 181.78 59.36 o 13 6 0 40.63 31.37 82.25 o 14 6 0 2.81 22.14 109.05 o 15 6 0 0.04 -36.17 94.50 o 1 7 0 10140.47 9847.28 122.70 o 2 7 0 5814.40 5211.55 371.72 o 3 7 0 563.55 567.15 49.47 o 4 7 0 2904.64 2597.02 135.69 o 5 7 0 104.14 105.46 30.51 o 6 7 0 476.20 467.78 32.13 o 7 7 0 197.25 191.79 31.34 o 8 7 0 317.52 305.93 35.28 o 9 7 0 389.11 292.07 118.42 o 10 7 0 1002.26 882.60 52.20 o 11 7 0 156.83 140.28 61.65 o 12 7 0 299.38 208.29 134.64 o 13 7 0 139.37 58.77 82.10 o 14 7 0 13.26 -21.35 89.10 o 15 7 0 1.06 -105.27 128.25 o 0 8 0 461.16 400.52 33.60 o 1 8 0 1019.54 1211.68 49.39 o 2 8 0 834.05 753.01 40.83 o 3 8 0 3425.66 3442.57 78.09 o 4 8 0 479.88 395.83 38.09 o 5 8 0 683.88 667.52 45.36 o 6 8 0 4018.78 4157.54 96.29 o 7 8 0 21.08 10.70 28.35 o 8 8 0 167.26 107.32 32.76 o 9 8 0 310.01 231.65 43.68 o 10 8 0 178.80 32.30 64.36 o 11 8 0 385.40 359.98 63.63 o 12 8 0 136.40 75.41 80.22 o 13 8 0 210.42 149.31 94.80 o 14 8 0 119.24 106.00 95.73 o 1 9 0 2654.79 2291.50 63.06 o 2 9 0 44.97 11.96 29.61 o 3 9 0 1037.31 800.05 63.50 o 4 9 0 169.30 203.74 42.95 o 5 9 0 3338.91 3493.82 130.94 o 6 9 0 133.18 192.09 37.77 o 7 9 0 465.51 356.74 44.66 o 8 9 0 627.08 567.58 53.23 o 9 9 0 295.07 262.57 48.94 o 10 9 0 53.88 46.46 46.68 o 11 9 0 0.33 -8.04 58.00 o 12 9 0 324.69 263.23 86.55 o 13 9 0 119.85 126.96 92.29 o 14 9 0 62.12 15.09 98.03 o 0 10 0 1325.50 1458.68 66.30 o 1 10 0 211.61 247.64 35.50 o 2 10 0 9262.95 9594.39 154.88 o 3 10 0 615.66 653.53 45.29 o 4 10 0 123.77 81.05 32.95 o 5 10 0 19.04 -10.36 34.97 o 6 10 0 65.65 46.65 43.76 o 7 10 0 435.43 412.25 59.52 o 8 10 0 515.03 532.56 52.21 o 9 10 0 3.54 33.37 44.38 o 10 10 0 24.87 55.31 46.97 o 11 10 0 33.54 50.88 63.48 o 12 10 0 20.80 -70.89 79.34 o 13 10 0 2.05 -25.73 93.76 o 14 10 0 71.52 37.48 99.57 o 1 11 0 4.29 16.76 34.02 o 2 11 0 612.63 543.08 45.43 o 3 11 0 109.14 99.69 36.66 o 4 11 0 1466.49 1343.52 63.86 o 5 11 0 27.93 55.71 36.11 o 6 11 0 38.53 85.70 44.60 o 7 11 0 285.03 284.50 48.16 o 8 11 0 707.53 657.95 63.57 o 9 11 0 90.49 129.22 47.82 o 10 11 0 2.51 -27.22 47.29 o 11 11 0 0.34 53.27 61.24 o 12 11 0 140.01 229.37 90.24 o 13 11 0 49.14 59.22 99.52 o 0 12 0 320.61 429.81 55.25 o 1 12 0 1750.12 1709.22 96.84 o 2 12 0 416.99 540.77 47.98 o 3 12 0 304.27 321.63 42.27 o 4 12 0 48.65 59.00 38.34 o 5 12 0 529.16 512.00 53.86 o 6 12 0 201.36 254.94 44.99 o 7 12 0 734.04 730.08 60.22 o 8 12 0 23.46 30.19 45.93 o 9 12 0 125.98 130.42 47.46 o 10 12 0 51.94 16.99 71.04 o 11 12 0 277.55 282.98 68.83 o 12 12 0 2.06 -71.37 82.33 o 13 12 0 28.78 -3.96 91.49 o 1 13 0 2676.96 2838.64 134.27 o 2 13 0 79.45 46.67 47.60 o 3 13 0 1758.66 1535.53 70.67 o 4 13 0 976.50 941.65 63.06 o 5 13 0 927.17 825.59 62.04 o 6 13 0 21.06 -27.61 41.56 o 7 13 0 87.35 131.01 50.51 o 8 13 0 30.75 87.21 51.68 o 9 13 0 45.04 21.70 49.55 o 10 13 0 23.11 -5.91 53.84 o 11 13 0 1.40 -29.37 65.80 o 12 13 0 9.71 -35.62 87.75 o 0 14 0 24.19 -24.43 90.73 o 1 14 0 154.41 166.81 64.38 o 2 14 0 303.20 223.80 65.79 o 3 14 0 91.59 40.07 43.20 o 4 14 0 113.09 75.98 44.03 o 5 14 0 58.32 33.26 45.80 o 6 14 0 1203.67 1327.11 94.76 o 7 14 0 11.08 -22.56 46.90 o 8 14 0 465.00 362.93 56.01 o 9 14 0 1.11 -16.46 50.09 o 10 14 0 37.81 17.17 56.40 o 11 14 0 2.09 -61.75 72.51 o 12 14 0 0.36 0.77 95.00 o 1 15 0 42.94 33.56 62.08 o 2 15 0 60.44 -42.35 62.50 o 3 15 0 83.11 110.24 54.26 o 4 15 0 325.78 299.79 53.10 o 5 15 0 764.48 727.09 62.06 o 6 15 0 16.13 82.10 50.49 o 7 15 0 458.93 493.07 61.37 o 8 15 0 0.03 -25.31 51.71 o 9 15 0 14.44 -24.52 56.26 o 10 15 0 38.47 104.93 63.87 o 11 15 0 4.25 -55.40 73.67 o 0 16 0 339.70 359.44 107.02 o 1 16 0 555.61 676.52 103.53 o 2 16 0 1056.52 1097.30 107.47 o 3 16 0 932.83 1020.86 111.67 o 4 16 0 25.21 11.52 60.01 o 5 16 0 190.84 275.31 63.75 o 6 16 0 50.69 68.59 50.43 o 7 16 0 136.12 214.47 56.00 o 8 16 0 74.54 -37.95 77.56 o 9 16 0 8.31 63.51 59.36 o 10 16 0 54.02 26.54 60.56 o 1 17 0 172.43 50.83 77.35 o 2 17 0 1160.27 1323.66 119.03 o 3 17 0 1.70 -7.35 72.07 o 4 17 0 114.11 147.20 79.51 o 5 17 0 20.97 -20.05 61.63 o 6 17 0 313.85 404.27 73.69 o 7 17 0 4.98 -14.82 64.76 o 8 17 0 25.70 97.06 77.47 o 9 17 0 49.09 54.40 62.95 o 10 17 0 1.87 40.03 65.74 o 0 18 0 3.72 -10.47 99.46 o 1 18 0 114.28 168.39 81.15 o 2 18 0 24.49 -19.98 70.52 o 3 18 0 9.24 6.54 87.24 o 4 18 0 60.39 54.39 80.32 o 5 18 0 2.21 -0.88 93.93 o 6 18 0 124.76 157.12 69.88 o 7 18 0 0.89 86.62 73.23 o 8 18 0 130.38 236.12 74.68 o 9 18 0 47.42 56.05 85.85 o 1 19 0 138.70 266.45 90.68 o 2 19 0 19.55 70.84 95.38 o 3 19 0 97.78 142.55 86.71 o 4 19 0 1.15 -86.12 86.12 o 5 19 0 20.82 -69.20 85.21 o 6 19 0 46.29 41.26 91.26 o 7 19 0 91.60 114.59 96.70 o 0 20 0 172.72 222.18 118.65 o 1 20 0 65.96 18.12 85.04 o 2 20 0 259.67 213.45 139.30 o 3 20 0 22.87 -43.35 85.47 o 4 20 0 57.35 24.33 90.09 o 5 20 0 128.32 73.67 95.09 o 6 20 0 3.88 -23.28 97.94 o 1 21 0 40.00 77.00 93.32 o 2 21 0 12.66 2.86 97.39 o 3 21 0 11.47 101.00 92.01 o 4 21 0 46.96 92.23 101.83 o -15 0 1 240.30 395.50 144.82 o -13 0 1 326.07 435.05 114.00 o -11 0 1 521.26 548.46 75.61 o -9 0 1 1.81 37.64 36.93 o -7 0 1 1033.55 671.21 55.80 o -5 0 1 6704.28 6567.36 328.61 o -3 0 1 4063.64 5438.10 180.30 o 3 0 1 32844.21 37099.96 859.91 o 5 0 1 2377.91 2574.80 79.68 o 7 0 1 1912.27 1655.92 63.43 o 9 0 1 369.66 363.63 47.79 o 11 0 1 1022.31 1123.59 99.46 o 13 0 1 709.91 811.35 145.40 o 15 0 1 246.82 222.18 115.16 o -16 1 1 23.48 122.20 86.75 o -15 1 1 6.33 -27.03 84.92 o -14 1 1 494.11 638.01 101.05 o -13 1 1 41.77 -43.02 94.22 o -12 1 1 1071.94 954.85 240.79 o -11 1 1 306.07 108.86 79.39 o -10 1 1 1753.26 1730.13 54.68 o -9 1 1 447.08 401.25 34.11 o -8 1 1 751.53 783.27 51.12 o -7 1 1 3207.98 3096.88 54.79 o -6 1 1 334.07 398.32 25.13 o -5 1 1 3588.34 3727.95 140.83 o -4 1 1 2089.54 1596.25 49.11 o -3 1 1 20628.32 16893.25 568.31 o -2 1 1 1175.16 1398.43 28.73 o -1 1 1 40380.39 34504.33 357.11 o 1 1 1 10630.95 10511.23 94.38 o 3 1 1 76046.81 75626.82 1147.49 o 4 1 1 552.62 440.05 87.31 o 5 1 1 234.59 103.96 68.00 o 6 1 1 2079.85 2081.78 145.77 o 7 1 1 1769.12 1884.60 50.30 o 8 1 1 42.21 54.07 23.42 o 9 1 1 121.65 134.57 29.32 o 10 1 1 34.77 5.21 30.73 o 11 1 1 17.31 24.85 36.02 o 12 1 1 265.23 364.42 79.58 o 13 1 1 78.49 81.07 84.92 o 14 1 1 86.49 109.05 74.32 o 15 1 1 14.47 103.43 90.45 o -15 2 1 10.46 -69.44 156.74 o -14 2 1 4.82 33.03 88.11 o -13 2 1 49.81 20.24 55.39 o -12 2 1 85.86 136.59 55.99 o -11 2 1 32.97 66.19 41.82 o -10 2 1 1612.27 1844.56 56.43 o -9 2 1 667.18 613.19 46.42 o -8 2 1 6475.23 6735.13 86.68 o -7 2 1 3997.92 3991.18 61.98 o -6 2 1 4512.64 4195.52 160.01 o -5 2 1 37.21 57.35 19.31 o -4 2 1 1548.52 1225.46 62.37 o -3 2 1 14192.63 14320.87 297.85 o -1 2 1 8147.86 6692.34 422.54 o 1 2 1 223.97 155.96 20.65 o 2 2 1 724.55 535.10 22.91 o 3 2 1 110.94 82.21 17.58 o 4 2 1 1494.49 1503.84 87.92 o 5 2 1 3007.42 2610.70 490.43 o 6 2 1 825.32 416.14 85.88 o 7 2 1 11.61 10.56 20.97 o 8 2 1 4803.28 4556.44 73.47 o 9 2 1 209.64 233.39 32.70 o 10 2 1 1522.99 1429.48 70.16 o 11 2 1 34.37 17.20 36.62 o 12 2 1 28.66 20.12 49.47 o 13 2 1 0.46 -70.72 70.72 o 14 2 1 16.00 44.17 73.86 o 15 2 1 41.52 72.91 83.54 o -15 3 1 65.15 61.54 91.80 o -14 3 1 0.85 -14.22 69.30 o -13 3 1 22.11 -58.17 61.22 o -12 3 1 1.47 -0.84 54.39 o -11 3 1 322.21 342.17 62.70 o -10 3 1 127.14 61.95 37.11 o -9 3 1 6712.33 6623.84 172.39 o -8 3 1 109.41 128.47 26.76 o -7 3 1 589.02 507.89 35.43 o -6 3 1 885.23 997.12 60.26 o -5 3 1 2513.08 2490.81 48.38 o -4 3 1 1221.02 1147.14 33.54 o -3 3 1 6479.34 5025.18 77.36 o -2 3 1 6553.86 7905.43 139.52 o 3 3 1 5581.15 5694.26 99.05 o 4 3 1 567.48 576.20 28.31 o 5 3 1 2752.66 2962.14 82.53 o 6 3 1 1.54 -19.04 20.37 o 7 3 1 5811.74 5337.84 921.92 o 8 3 1 1370.28 1183.07 67.47 o 9 3 1 4694.10 4854.21 88.59 o 10 3 1 1155.55 1049.73 54.60 o 11 3 1 27.00 -1.86 36.53 o 12 3 1 702.17 744.18 73.46 o 13 3 1 0.49 -25.25 58.50 o 14 3 1 38.18 75.06 80.57 o 15 3 1 35.88 120.47 88.47 o -15 4 1 35.50 -33.29 87.33 o -14 4 1 20.82 -3.33 86.95 o -13 4 1 22.36 47.80 60.13 o -12 4 1 53.18 50.23 58.45 o -11 4 1 304.06 284.13 57.01 o -10 4 1 320.53 215.47 44.23 o -9 4 1 52.73 68.01 28.31 o -8 4 1 1146.69 1150.57 48.23 o -7 4 1 435.90 379.46 32.02 o -6 4 1 18.12 10.08 32.12 o -5 4 1 11809.46 12317.28 185.73 o -4 4 1 837.39 931.01 267.22 o -3 4 1 2436.53 2772.30 62.87 o -2 4 1 10993.57 13407.50 140.75 o -1 4 1 22921.87 21097.27 1160.14 o 0 4 1 571.15 715.12 32.88 o 2 4 1 4227.35 4151.71 65.50 o 3 4 1 3433.02 3407.77 63.66 o 4 4 1 4494.40 4520.59 148.12 o 5 4 1 13090.03 13424.63 186.33 o 6 4 1 5177.44 4907.72 86.62 o 7 4 1 120.23 106.59 24.69 o 8 4 1 4753.84 4314.72 758.13 o 9 4 1 48.35 42.37 31.25 o 10 4 1 585.32 589.26 45.65 o 11 4 1 477.24 449.78 48.92 o 12 4 1 1.35 9.07 56.59 o 13 4 1 88.98 137.90 61.75 o 14 4 1 9.82 -58.86 77.84 o 15 4 1 0.11 -47.38 86.07 o -15 5 1 1.14 125.00 98.70 o -14 5 1 96.66 180.35 70.01 o -13 5 1 5.56 60.63 62.61 o -12 5 1 175.56 224.86 59.44 o -11 5 1 35.86 11.79 49.84 o -10 5 1 302.46 368.12 58.39 o -9 5 1 114.92 108.98 29.79 o -8 5 1 1326.56 1342.18 48.39 o -7 5 1 1244.67 1137.10 44.32 o -6 5 1 6625.57 6868.09 132.94 o -5 5 1 85.00 69.68 21.53 o -4 5 1 28243.58 27025.90 634.27 o -3 5 1 1647.25 1432.42 44.68 o -2 5 1 12248.53 12713.78 296.58 o -1 5 1 6143.94 6829.89 142.43 o 0 5 1 22870.66 26695.98 195.83 o 1 5 1 17313.39 17700.46 252.44 o 2 5 1 5994.77 7257.85 210.83 o 3 5 1 1216.90 1297.66 45.57 o 4 5 1 12970.71 11361.44 357.03 o 5 5 1 684.34 681.14 34.84 o 6 5 1 1529.23 1557.30 44.77 o 7 5 1 48.88 11.87 22.97 o 8 5 1 164.85 163.78 32.95 o 9 5 1 82.66 -0.04 34.01 o 10 5 1 517.05 447.24 58.00 o 11 5 1 1.83 39.59 47.35 o 12 5 1 234.42 146.25 79.97 o 13 5 1 23.39 -40.44 75.32 o 14 5 1 9.43 32.70 66.17 o 15 5 1 18.76 52.93 137.84 o -15 6 1 101.58 215.55 107.67 o -14 6 1 129.55 158.66 160.52 o -13 6 1 32.21 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