#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180920 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200011.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_2200011_Fobs loop_ _publ_author_name 'Guo, Li-Rong' 'Jiang, Long' 'Tan, Min-Yu' _publ_section_title ; Triaqua(2,2'-bipyridine)copper(II) 7-oxadibenzofluorene-3,11-disulfonate dihydrate ; _journal_coeditor_code BD6010 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2259 _journal_page_last m2261 _journal_volume 61 _journal_year 2005 _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 103.287 _cell_angle_gamma 90.000 _cell_length_a 9.1978 _cell_length_b 22.4234 _cell_length_c 14.8597 _exptl_crystal_F_000 1516.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file bd6010Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0411142m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.35 _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 1215.38 1064.67 23.41 o 2 0 0 769.35 973.39 26.57 o 3 0 0 54.59 76.14 12.53 o 4 0 0 1312.95 1472.20 43.92 o 5 0 0 56.38 22.03 15.01 o 6 0 0 14944.80 15006.00 282.93 o 7 0 0 355.06 304.96 36.35 o 8 0 0 376.48 276.46 37.45 o 9 0 0 402.72 482.01 48.33 o 10 0 0 48.28 -0.96 37.17 o 11 0 0 80.76 -11.43 45.71 o 1 1 0 8655.33 9602.58 118.43 o 2 1 0 24353.56 28427.89 702.90 o 3 1 0 127.19 181.13 11.56 o 4 1 0 7440.27 8095.17 88.70 o 5 1 0 359.31 353.07 12.19 o 6 1 0 10.43 -20.74 19.62 o 7 1 0 889.89 872.55 31.93 o 8 1 0 1781.33 1820.00 68.08 o 9 1 0 449.86 524.52 31.61 o 10 1 0 172.97 214.29 31.08 o 11 1 0 153.93 197.13 35.82 o 1 2 0 6594.60 7582.88 78.56 o 2 2 0 3294.75 3141.57 36.15 o 3 2 0 1052.32 1356.22 26.80 o 4 2 0 119.13 90.40 10.98 o 5 2 0 318.48 264.32 16.53 o 6 2 0 1797.59 1650.26 42.06 o 7 2 0 557.82 572.23 27.08 o 8 2 0 15.73 6.77 18.59 o 9 2 0 40.79 50.00 23.36 o 10 2 0 112.11 83.09 27.40 o 11 2 0 124.57 107.76 34.99 o 1 3 0 5218.34 6096.31 78.17 o 2 3 0 15313.09 19139.08 192.26 o 3 3 0 2052.83 2398.84 30.64 o 4 3 0 660.14 782.18 22.24 o 5 3 0 1449.76 1540.21 35.43 o 6 3 0 4.61 -18.57 12.38 o 7 3 0 838.85 870.29 31.73 o 8 3 0 392.38 414.62 54.18 o 9 3 0 13.33 -13.07 45.57 o 10 3 0 2.38 4.18 36.83 o 0 4 0 79094.14 88269.73 1491.61 o 1 4 0 1021.96 1107.72 19.20 o 2 4 0 6914.62 8581.62 109.88 o 3 4 0 3594.11 4719.79 87.09 o 4 4 0 1191.47 1335.09 52.04 o 5 4 0 80.77 55.17 17.42 o 6 4 0 3896.24 3958.12 69.64 o 7 4 0 244.40 253.00 26.64 o 8 4 0 449.97 405.19 38.00 o 9 4 0 392.86 453.67 34.01 o 10 4 0 458.64 507.85 37.50 o 1 5 0 77.65 94.41 7.15 o 2 5 0 115158.59 136650.91 1610.27 o 3 5 0 3124.56 3284.59 135.61 o 4 5 0 4708.32 4675.13 71.25 o 5 5 0 1343.51 1278.15 32.29 o 6 5 0 210.52 212.85 19.89 o 7 5 0 132.37 133.43 19.66 o 8 5 0 341.65 307.97 52.32 o 9 5 0 3.15 -29.61 23.02 o 10 5 0 245.28 271.14 55.62 o 0 6 0 3797.28 3951.79 75.86 o 1 6 0 31885.93 36131.45 431.13 o 2 6 0 35955.34 42675.95 508.91 o 3 6 0 1406.04 1347.33 69.53 o 4 6 0 609.44 606.92 21.28 o 5 6 0 1429.76 1299.71 33.30 o 6 6 0 4848.38 4893.46 87.22 o 7 6 0 1222.19 1194.13 65.47 o 8 6 0 550.37 520.37 29.77 o 9 6 0 3.97 -25.70 27.88 o 10 6 0 54.19 13.97 29.74 o 1 7 0 10925.43 11153.14 140.43 o 2 7 0 4639.83 5176.50 72.49 o 3 7 0 250.39 281.84 22.10 o 4 7 0 13064.82 14764.55 190.47 o 5 7 0 2690.32 2648.50 50.93 o 6 7 0 60.30 37.82 15.38 o 7 7 0 48.62 15.40 17.37 o 8 7 0 159.02 116.17 21.31 o 9 7 0 218.39 182.76 26.90 o 10 7 0 577.74 637.31 53.56 o 0 8 0 1553.62 1799.60 42.96 o 1 8 0 2847.00 2917.09 45.03 o 2 8 0 432.67 357.59 19.21 o 3 8 0 608.45 715.77 21.06 o 4 8 0 7389.06 7847.06 110.19 o 5 8 0 240.88 249.45 18.19 o 6 8 0 13.16 7.48 14.80 o 7 8 0 928.93 886.81 33.10 o 8 8 0 265.37 240.03 25.69 o 9 8 0 0.06 23.04 22.57 o 10 8 0 81.36 51.90 40.06 o 1 9 0 3549.45 3808.25 56.76 o 2 9 0 10751.16 12057.77 155.32 o 3 9 0 11.64 8.71 9.62 o 4 9 0 2599.24 2608.91 48.57 o 5 9 0 604.23 554.73 33.80 o 6 9 0 675.03 684.39 27.81 o 7 9 0 142.41 125.41 26.09 o 8 9 0 540.01 475.19 28.41 o 9 9 0 0.98 70.77 34.56 o 10 9 0 33.43 35.80 39.10 o 0 10 0 1621.82 1591.15 42.13 o 1 10 0 615.16 592.34 17.96 o 2 10 0 4161.86 4100.58 66.29 o 3 10 0 329.34 322.28 26.30 o 4 10 0 5407.84 6115.60 91.43 o 5 10 0 1005.19 929.94 29.39 o 6 10 0 244.54 266.43 53.35 o 7 10 0 1836.41 1691.48 56.72 o 8 10 0 207.24 164.05 47.71 o 9 10 0 66.57 63.75 37.17 o 10 10 0 75.54 115.93 42.27 o 1 11 0 11343.02 11912.47 198.26 o 2 11 0 108.24 81.53 11.70 o 3 11 0 6265.33 6815.30 98.13 o 4 11 0 5942.70 6451.85 147.25 o 5 11 0 1317.86 1281.14 34.49 o 6 11 0 211.77 204.06 21.63 o 7 11 0 44.75 18.25 19.42 o 8 11 0 45.43 -3.86 29.19 o 9 11 0 21.41 1.79 34.42 o 10 11 0 303.91 302.48 51.77 o 0 12 0 8655.34 8890.04 168.66 o 1 12 0 11302.86 11446.74 150.17 o 2 12 0 719.77 673.61 21.98 o 3 12 0 826.90 798.47 25.45 o 4 12 0 1306.47 1418.82 35.57 o 5 12 0 2001.88 1852.48 98.23 o 6 12 0 424.60 479.04 26.52 o 7 12 0 1031.28 1054.02 37.74 o 8 12 0 74.58 63.47 33.46 o 9 12 0 50.73 19.41 35.11 o 1 13 0 3.79 -1.97 9.59 o 2 13 0 1520.45 1495.28 38.48 o 3 13 0 706.65 671.23 24.19 o 4 13 0 505.82 513.63 28.09 o 5 13 0 83.30 85.92 17.16 o 6 13 0 1392.33 1282.00 38.40 o 7 13 0 29.02 6.33 27.40 o 8 13 0 46.65 -0.96 31.12 o 9 13 0 81.14 77.10 38.96 o 0 14 0 512.87 565.17 29.19 o 1 14 0 7.77 7.14 9.95 o 2 14 0 201.36 161.75 16.11 o 3 14 0 2071.52 1973.08 42.65 o 4 14 0 213.34 203.14 29.26 o 5 14 0 1767.36 1797.06 44.45 o 6 14 0 182.90 104.12 20.76 o 7 14 0 1.62 -2.62 31.94 o 8 14 0 42.68 95.82 37.04 o 9 14 0 1.01 18.86 32.63 o 1 15 0 3438.11 3351.51 58.70 o 2 15 0 302.47 293.03 19.29 o 3 15 0 133.98 157.23 25.61 o 4 15 0 7.90 6.37 15.76 o 5 15 0 1638.54 1646.63 42.92 o 6 15 0 38.58 -16.38 26.02 o 7 15 0 519.43 498.12 44.75 o 8 15 0 465.12 455.30 42.96 o 9 15 0 13.58 -7.85 35.52 o 0 16 0 1763.11 1677.61 53.42 o 1 16 0 6182.69 6258.77 157.30 o 2 16 0 83.44 51.79 14.36 o 3 16 0 1581.76 1550.60 39.44 o 4 16 0 237.84 202.67 34.97 o 5 16 0 4.14 -14.35 18.79 o 6 16 0 1107.72 1131.44 57.14 o 7 16 0 211.48 257.60 41.58 o 8 16 0 22.58 5.09 35.66 o 9 16 0 98.36 85.36 42.68 o 1 17 0 818.73 908.47 46.67 o 2 17 0 139.40 122.80 17.86 o 3 17 0 347.14 339.05 22.68 o 4 17 0 46.83 17.07 16.13 o 5 17 0 426.36 434.65 43.37 o 6 17 0 55.02 41.58 30.01 o 7 17 0 208.92 202.80 40.20 o 8 17 0 102.17 33.59 40.75 o 0 18 0 3359.11 3397.49 89.08 o 1 18 0 148.43 108.53 16.93 o 2 18 0 16.42 5.54 19.07 o 3 18 0 577.51 581.35 45.78 o 5 18 0 0.45 -31.94 26.99 o 6 18 0 480.23 447.46 44.19 o 7 18 0 468.01 387.43 49.15 o 8 18 0 2.18 -20.93 37.72 o 1 19 0 173.03 137.65 20.25 o 2 19 0 7.75 1.19 16.03 o 3 19 0 701.24 727.36 30.28 o 4 19 0 62.10 37.45 26.71 o 5 19 0 29.21 27.95 30.15 o 6 19 0 134.30 145.39 38.41 o 7 19 0 68.38 57.27 38.00 o 8 19 0 246.50 287.61 49.56 o 0 20 0 276.32 202.25 31.94 o 1 20 0 37.28 25.99 18.10 o 2 20 0 140.11 150.03 21.86 o 3 20 0 702.01 786.97 46.54 o 4 20 0 473.00 428.73 39.10 o 5 20 0 11.41 25.06 30.70 o 6 20 0 7.01 -26.02 34.01 o 7 20 0 44.92 41.85 38.27 o 1 21 0 1125.95 1102.34 38.76 o 2 21 0 35.35 21.93 19.33 o 3 21 0 15.89 12.94 27.54 o 4 21 0 266.13 291.88 40.48 o 5 21 0 82.48 74.35 35.80 o 7 21 0 289.15 459.02 56.72 o 0 22 0 240.94 279.07 36.90 o 1 22 0 3.36 40.49 20.93 o 2 22 0 26.73 -7.16 26.71 o 3 22 0 927.69 964.99 52.73 o 4 22 0 125.30 160.95 36.48 o 5 22 0 156.00 109.18 38.41 o 6 22 0 22.08 10.33 37.04 o 1 23 0 1.47 -37.17 28.91 o 2 23 0 35.14 14.73 32.08 o 3 23 0 16.55 -4.41 30.15 o 4 23 0 51.15 41.44 36.35 o 5 23 0 15.73 0.28 33.59 o 6 23 0 23.75 15.70 39.93 o 0 24 0 425.79 446.63 44.61 o 1 24 0 167.87 90.32 34.83 o 2 24 0 127.86 109.04 34.97 o 3 24 0 174.25 138.37 37.86 o 4 24 0 147.53 153.10 38.69 o 5 24 0 12.00 -32.35 36.48 o 1 25 0 49.97 5.78 35.38 o 2 25 0 9.87 -6.47 36.48 o 3 25 0 11.76 3.17 33.87 o 4 25 0 24.99 7.99 34.83 o 2 26 0 88.29 100.23 37.04 o 3 26 0 153.70 179.26 47.50 o -11 1 1 453.69 405.21 74.42 o -10 1 1 114.12 102.22 27.99 o -9 1 1 915.48 853.78 36.88 o -8 1 1 98.04 80.58 20.12 o -7 1 1 70.30 76.53 17.58 o -6 1 1 2062.95 1987.59 32.72 o -5 1 1 470.47 505.36 14.85 o -4 1 1 983.49 808.05 16.48 o -3 1 1 19.27 14.14 4.47 o -2 1 1 897.58 981.97 14.45 o -1 1 1 7246.57 8154.54 87.04 o 1 1 1 1041.98 1450.87 22.44 o 2 1 1 6393.07 6628.38 86.98 o 3 1 1 2258.89 2123.11 37.03 o 4 1 1 33.90 14.22 9.34 o 5 1 1 584.05 627.20 22.92 o 6 1 1 563.24 681.72 26.62 o 7 1 1 295.27 319.61 25.26 o 8 1 1 124.26 104.20 21.22 o 9 1 1 722.70 799.24 41.10 o 10 1 1 620.60 634.10 37.53 o -11 2 1 70.78 25.12 36.35 o -10 2 1 10.57 6.80 25.11 o -9 2 1 427.44 383.55 32.06 o -7 2 1 3733.95 3623.44 67.74 o -6 2 1 2849.69 3166.21 69.87 o -5 2 1 79.71 81.10 11.68 o -4 2 1 1777.78 1813.62 26.87 o -3 2 1 499.56 369.01 9.74 o -2 2 1 34154.42 38003.03 538.47 o -1 2 1 17277.74 19029.97 836.45 o 0 2 1 3005.08 3538.62 38.29 o 1 2 1 816.91 1367.80 21.90 o 2 2 1 30847.75 35916.99 727.49 o 3 2 1 1579.72 1287.74 41.03 o 4 2 1 13791.93 14241.06 258.15 o 5 2 1 9.23 -5.74 10.75 o 6 2 1 354.64 338.10 21.17 o 7 2 1 2631.77 2862.63 76.21 o 8 2 1 60.71 -3.76 28.36 o 9 2 1 261.28 243.81 29.05 o 10 2 1 194.12 161.09 30.32 o -11 3 1 0.88 -42.96 45.43 o -10 3 1 373.35 316.11 49.56 o -9 3 1 270.43 227.61 28.08 o -8 3 1 220.67 211.28 24.79 o -7 3 1 624.62 635.69 29.26 o -6 3 1 3022.73 2871.00 54.76 o -5 3 1 398.98 403.99 13.24 o -4 3 1 6774.52 6925.38 106.83 o -3 3 1 41.82 47.45 9.89 o -2 3 1 272.37 266.60 11.18 o -1 3 1 362.73 275.80 5.99 o 0 3 1 30110.28 34555.49 342.05 o 1 3 1 764.88 667.64 14.60 o 2 3 1 86848.59 106391.53 1250.99 o 3 3 1 42.42 17.91 7.18 o 4 3 1 1.85 12.89 9.18 o 5 3 1 4086.90 4297.60 71.00 o 6 3 1 787.78 747.11 27.83 o 7 3 1 244.63 179.74 21.95 o 8 3 1 756.98 721.35 60.51 o 9 3 1 484.91 520.04 32.45 o 10 3 1 28.57 37.99 26.76 o -11 4 1 93.15 55.90 47.22 o -10 4 1 15.59 23.56 26.81 o -9 4 1 2.28 14.49 22.87 o -8 4 1 3225.32 3370.65 99.27 o -7 4 1 10.50 -2.17 16.25 o -6 4 1 2.23 -9.00 13.91 o -5 4 1 150.17 172.09 20.61 o -4 4 1 383.86 340.28 11.59 o -3 4 1 848.25 914.94 16.13 o -2 4 1 57919.30 65535.36 640.55 o -1 4 1 12304.87 13245.17 134.13 o 0 4 1 3.28 8.14 3.45 o 1 4 1 11065.97 12297.58 166.11 o 2 4 1 92384.70 117938.82 2777.39 o 3 4 1 2552.79 2855.63 46.71 o 4 4 1 10844.42 11787.97 155.89 o 5 4 1 3021.64 3101.46 56.56 o 6 4 1 289.93 318.52 21.37 o 7 4 1 31.31 36.20 16.70 o 8 4 1 81.45 74.84 22.03 o 9 4 1 106.22 89.13 24.52 o 10 4 1 162.12 109.36 28.13 o -10 5 1 8.58 -18.17 36.07 o -9 5 1 121.48 130.30 25.45 o -8 5 1 345.08 346.10 28.20 o -7 5 1 3677.17 3598.53 77.17 o -6 5 1 3.11 5.53 13.34 o -5 5 1 201.30 222.03 13.23 o -4 5 1 39.77 21.11 11.04 o -3 5 1 2875.76 3058.76 38.13 o -2 5 1 5141.59 5848.46 63.64 o -1 5 1 2157.88 2166.50 49.15 o 0 5 1 2203.10 2321.47 33.65 o 1 5 1 45.99 25.20 9.09 o 2 5 1 2256.80 2783.98 71.52 o 3 5 1 1135.75 1128.32 25.83 o 4 5 1 112.33 127.26 38.89 o 5 5 1 11.32 -9.41 14.59 o 6 5 1 646.26 603.37 25.76 o 7 5 1 338.41 348.86 26.09 o 8 5 1 94.28 91.25 21.99 o 9 5 1 188.23 140.57 26.16 o 10 5 1 63.31 37.67 43.78 o -10 6 1 41.83 -1.24 35.52 o -9 6 1 0.15 -7.15 21.85 o -8 6 1 409.33 393.44 26.98 o -7 6 1 329.91 266.33 27.67 o -6 6 1 688.64 729.28 27.04 o -5 6 1 777.17 778.78 18.27 o -4 6 1 1752.25 1632.19 26.12 o -3 6 1 691.44 605.56 14.15 o -2 6 1 369.89 315.00 14.57 o -1 6 1 1142.79 1226.15 26.30 o 0 6 1 11832.67 13010.46 159.95 o 1 6 1 3.14 -4.83 6.54 o 2 6 1 7665.16 8676.29 113.89 o 3 6 1 215.13 175.70 24.30 o 4 6 1 1825.43 2094.17 41.17 o 5 6 1 18.30 3.47 11.57 o 6 6 1 40.12 24.32 14.78 o 7 6 1 199.41 273.74 24.46 o 8 6 1 593.10 680.67 32.29 o 9 6 1 93.20 75.11 24.13 o 10 6 1 24.76 -58.04 42.27 o -10 7 1 378.34 356.31 48.88 o -9 7 1 574.67 490.14 30.23 o -8 7 1 126.14 122.91 36.28 o -7 7 1 77.02 41.33 17.34 o -6 7 1 2828.96 2672.57 64.78 o -5 7 1 302.31 307.87 13.70 o -4 7 1 16268.00 18657.42 192.18 o -3 7 1 12080.90 13414.24 139.78 o -2 7 1 1552.66 1316.68 36.21 o -1 7 1 2880.78 3430.99 74.14 o 0 7 1 1420.32 1279.64 23.02 o 1 7 1 2304.51 2789.23 109.52 o 2 7 1 8361.57 9142.86 120.47 o 3 7 1 4189.07 4260.31 204.80 o 4 7 1 6755.50 7282.92 254.36 o 5 7 1 1663.28 1792.89 41.26 o 6 7 1 954.55 1036.75 33.06 o 7 7 1 2.42 -24.97 16.65 o 8 7 1 170.80 138.46 32.42 o 9 7 1 632.57 616.07 35.12 o 10 7 1 0.14 -27.84 28.01 o -10 8 1 12.60 -18.31 39.38 o -9 8 1 283.03 302.34 44.19 o -8 8 1 815.73 754.78 32.36 o -7 8 1 1470.75 1386.11 39.55 o -6 8 1 341.65 315.79 21.68 o -5 8 1 2018.36 1982.46 41.64 o -4 8 1 358.02 246.47 29.19 o -3 8 1 2726.30 2713.84 45.10 o -2 8 1 6762.53 7316.47 97.59 o -1 8 1 13327.84 13613.66 169.34 o 0 8 1 27.52 24.63 6.03 o 1 8 1 2639.77 2734.52 43.60 o 2 8 1 28.63 42.07 9.19 o 3 8 1 12161.47 13274.92 172.19 o 4 8 1 20793.20 22529.60 287.40 o 5 8 1 2362.00 2230.25 46.98 o 6 8 1 197.18 227.60 32.70 o 7 8 1 18.58 -8.26 16.76 o 8 8 1 484.44 546.27 31.10 o 9 8 1 51.92 4.48 22.63 o 10 8 1 473.18 486.14 56.72 o -10 9 1 450.63 394.45 51.35 o -9 9 1 119.60 110.28 37.59 o -8 9 1 23.61 3.52 19.87 o -7 9 1 472.42 527.64 27.35 o -6 9 1 193.91 228.76 41.03 o -5 9 1 498.78 467.86 20.69 o -4 9 1 3186.00 3367.88 56.32 o -3 9 1 12058.08 12577.86 162.01 o -2 9 1 4759.78 5324.04 169.00 o -1 9 1 462.33 522.66 15.85 o 0 9 1 257.69 262.65 11.87 o 1 9 1 2210.63 2314.96 39.55 o 2 9 1 4598.34 4768.55 71.07 o 3 9 1 23967.74 26588.53 328.22 o 4 9 1 12723.94 14481.42 253.67 o 5 9 1 115.13 91.78 15.92 o 6 9 1 99.22 69.04 17.54 o 7 9 1 8.26 -3.21 18.78 o 8 9 1 896.54 933.07 51.22 o 9 9 1 324.77 324.71 75.10 o 10 9 1 4.62 42.82 39.65 o -10 10 1 168.73 173.34 44.75 o -9 10 1 1173.69 1223.41 64.30 o -8 10 1 53.74 58.93 32.49 o -7 10 1 569.71 542.38 41.65 o -6 10 1 625.26 621.33 29.12 o -5 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