#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210535.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_2210535_Fobs loop_ _publ_author_name 'Liu, Ju-Tao' 'Fan, Sheng-Di' _publ_section_title ; Tetraaqua(1,10-phenanthroline-\k^2^N,N')nickel(II) naphthalene-1,5-disulfonate dihydrate ; _journal_coeditor_code CI2151 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2507 _journal_page_last m2508 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.576 _cell_angle_gamma 90.000 _cell_length_a 20.5616 _cell_length_b 12.4311 _cell_length_c 12.5373 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7990 _cod_data_source_file ci2151Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 543.07 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 24.20 -10.64 10.64 o 4 0 0 93880.41 83712.00 1644.68 o 6 0 0 5845.64 5395.48 95.59 o 8 0 0 6632.67 7007.68 124.72 o 10 0 0 11963.10 12022.80 342.43 o 12 0 0 1599.02 1508.86 52.42 o 14 0 0 3830.18 3902.82 147.28 o 16 0 0 1091.45 1123.87 83.21 o 18 0 0 821.38 708.04 73.52 o 20 0 0 367.31 303.31 72.34 o 1 1 0 12001.82 11209.18 231.44 o 3 1 0 50482.35 46452.32 815.72 o 5 1 0 16267.80 17803.32 217.75 o 7 1 0 8614.76 7153.88 321.57 o 9 1 0 219.31 177.80 22.08 o 11 1 0 3787.38 3708.38 60.11 o 13 1 0 572.34 665.21 57.46 o 15 1 0 796.44 768.19 48.96 o 17 1 0 395.51 508.43 75.18 o 19 1 0 262.06 208.38 44.41 o 21 1 0 363.52 389.33 54.86 o 0 2 0 5958.58 7319.60 158.16 o 2 2 0 21445.38 20383.12 241.96 o 4 2 0 13070.19 13703.55 171.07 o 6 2 0 1783.30 1543.49 28.59 o 8 2 0 22991.45 23248.63 302.12 o 10 2 0 56.32 43.74 11.21 o 12 2 0 8696.57 9139.65 185.56 o 14 2 0 1085.72 1123.74 56.97 o 16 2 0 5751.99 5885.15 144.42 o 18 2 0 342.93 416.51 48.65 o 20 2 0 394.70 418.00 89.36 o 1 3 0 3302.61 3907.77 57.44 o 3 3 0 746.50 724.79 26.14 o 7 3 0 3185.34 3437.08 88.23 o 9 3 0 2308.62 2004.89 39.74 o 11 3 0 715.23 688.57 32.22 o 13 3 0 2113.07 2132.52 57.41 o 15 3 0 2401.50 2346.76 192.08 o 17 3 0 131.01 167.48 36.43 o 19 3 0 1077.60 1096.70 162.17 o 0 4 0 10677.00 11377.07 186.76 o 2 4 0 852.36 847.99 23.93 o 6 4 0 7518.48 7324.37 108.75 o 8 4 0 12257.05 12909.76 151.56 o 10 4 0 3281.99 3491.57 59.22 o 12 4 0 87.59 96.59 20.06 o 14 4 0 1264.32 1215.33 46.82 o 16 4 0 21.04 -29.55 29.55 o 18 4 0 839.08 1036.88 65.18 o 20 4 0 131.47 68.99 44.80 o 1 5 0 4714.52 4893.89 76.43 o 3 5 0 2887.68 2804.85 53.08 o 5 5 0 2547.19 2882.46 56.62 o 7 5 0 8146.55 8798.54 233.45 o 9 5 0 10254.23 11224.02 139.01 o 11 5 0 9416.13 9531.13 149.40 o 13 5 0 531.92 535.62 33.03 o 15 5 0 1096.76 1048.43 46.09 o 17 5 0 2901.57 2769.23 99.13 o 19 5 0 274.80 285.71 49.81 o 0 6 0 109.80 220.00 21.12 o 2 6 0 941.85 945.41 29.86 o 4 6 0 388.91 403.15 22.22 o 6 6 0 1142.50 1199.41 58.03 o 8 6 0 3185.31 3237.54 68.52 o 10 6 0 153.47 126.63 24.26 o 12 6 0 120.06 105.88 33.16 o 14 6 0 1.84 0.39 20.19 o 16 6 0 50.75 32.42 31.26 o 18 6 0 18.38 2.83 34.75 o 1 7 0 11384.65 11427.04 160.29 o 3 7 0 1309.60 1288.87 38.40 o 5 7 0 6335.36 6163.41 103.14 o 7 7 0 1435.50 1455.00 45.24 o 9 7 0 8049.70 7676.19 128.48 o 11 7 0 196.82 182.10 24.19 o 13 7 0 1061.77 1100.79 45.81 o 15 7 0 1052.29 1139.49 51.93 o 17 7 0 52.22 47.98 34.47 o 0 8 0 181.08 159.34 32.62 o 2 8 0 2564.31 2487.65 57.89 o 4 8 0 1916.27 1900.98 51.09 o 6 8 0 239.56 175.32 22.01 o 8 8 0 619.30 630.79 34.03 o 10 8 0 286.33 335.24 40.56 o 12 8 0 1882.04 1900.60 59.72 o 14 8 0 662.22 631.02 44.37 o 16 8 0 1292.93 1317.23 57.17 o 18 8 0 111.73 100.16 55.20 o 1 9 0 6581.94 6507.80 111.55 o 3 9 0 11245.30 10815.12 163.59 o 5 9 0 424.34 386.26 29.55 o 7 9 0 8066.96 8050.73 146.09 o 9 9 0 4.69 21.16 18.29 o 11 9 0 3114.16 3003.42 77.35 o 13 9 0 87.54 97.82 27.73 o 15 9 0 8.09 -0.58 27.01 o 17 9 0 386.21 461.10 47.39 o 0 10 0 13912.52 13920.28 350.35 o 2 10 0 2807.75 3015.64 71.72 o 4 10 0 2452.30 2432.27 64.48 o 6 10 0 241.99 265.91 28.34 o 8 10 0 1620.91 1548.50 53.54 o 10 10 0 427.28 488.45 38.67 o 12 10 0 462.36 423.70 38.63 o 14 10 0 8.47 -8.69 26.66 o 16 10 0 376.78 365.48 77.84 o 1 11 0 635.06 711.15 46.08 o 3 11 0 4.10 11.13 18.51 o 5 11 0 485.10 457.35 43.76 o 7 11 0 113.79 88.27 36.36 o 9 11 0 253.40 196.81 29.58 o 11 11 0 156.67 135.14 29.70 o 13 11 0 120.92 133.30 27.08 o 0 12 0 2673.97 2727.89 126.48 o 2 12 0 165.24 136.98 32.06 o 4 12 0 1941.65 1981.47 76.89 o 6 12 0 446.90 396.55 37.64 o 8 12 0 1806.39 1765.18 63.35 o 10 12 0 876.12 967.60 50.26 o 12 12 0 279.44 264.44 37.87 o 1 13 0 21.28 -10.05 28.25 o 3 13 0 7.28 -8.10 28.80 o 5 13 0 31.98 9.26 30.47 o 7 13 0 36.10 52.06 28.18 o 9 13 0 20.36 16.18 28.51 o 11 13 0 228.35 228.29 40.27 o 0 14 0 62.79 27.66 48.94 o 2 14 0 2907.96 3048.45 116.78 o 4 14 0 4.23 -1.05 42.32 o 6 14 0 1072.09 1229.52 112.41 o 8 14 0 671.24 629.20 115.01 o 1 15 0 510.59 493.09 55.53 o 3 15 0 47.36 99.15 39.68 o 5 15 0 1074.49 1102.22 124.59 o -21 1 1 186.72 247.74 46.76 o -19 1 1 964.87 947.94 60.85 o -17 1 1 454.01 430.47 55.08 o -15 1 1 2704.44 2720.88 86.23 o -13 1 1 392.35 409.84 27.27 o -11 1 1 16585.10 16899.31 271.89 o -9 1 1 1769.71 1437.52 28.80 o -7 1 1 39937.18 38848.57 439.86 o -5 1 1 7725.86 7829.49 141.86 o -3 1 1 17808.98 19640.14 282.30 o -1 1 1 10177.74 10222.85 244.92 o 1 1 1 43842.97 37659.14 1223.87 o 3 1 1 234.34 197.10 10.01 o 5 1 1 2757.93 3335.25 48.00 o 7 1 1 1165.40 1222.45 28.29 o 9 1 1 4352.65 4549.88 68.31 o 11 1 1 971.19 1044.37 32.19 o 13 1 1 686.12 788.14 36.89 o 15 1 1 755.35 768.48 49.50 o 17 1 1 1146.31 1225.02 65.35 o 19 1 1 467.50 556.16 56.70 o -20 2 1 12.81 27.26 35.85 o -18 2 1 2439.30 2350.75 89.01 o -16 2 1 4.84 -3.66 24.77 o -14 2 1 2347.98 2379.05 78.23 o -12 2 1 565.84 618.27 29.51 o -10 2 1 2236.20 2505.83 43.03 o -8 2 1 11.36 5.42 8.97 o -6 2 1 909.77 1013.95 22.58 o -4 2 1 504.78 442.54 13.31 o -2 2 1 227.87 262.78 10.19 o 0 2 1 76.49 94.53 6.88 o 2 2 1 113.42 93.91 16.45 o 4 2 1 3.22 4.05 5.94 o 8 2 1 7139.19 7110.13 112.26 o 10 2 1 2314.36 2241.59 61.22 o 12 2 1 754.48 703.33 34.25 o 14 2 1 428.57 331.49 41.25 o 16 2 1 30.55 7.16 28.58 o 18 2 1 259.04 254.87 47.22 o 20 2 1 18.35 71.87 61.70 o -21 3 1 32.20 44.74 39.43 o -19 3 1 1129.43 1066.86 67.36 o -17 3 1 913.38 1082.93 60.76 o -15 3 1 86.36 154.41 30.50 o -13 3 1 1517.97 1624.78 48.42 o -11 3 1 645.71 698.07 30.33 o -9 3 1 2449.01 2758.54 45.17 o -7 3 1 6026.32 6665.06 100.83 o -5 3 1 581.67 674.61 32.83 o -3 3 1 33982.84 33585.27 307.25 o -1 3 1 2805.61 2962.66 39.63 o 1 3 1 12678.92 13723.74 170.33 o 3 3 1 1373.89 1420.28 31.56 o 5 3 1 28.40 94.76 27.80 o 7 3 1 14374.12 14156.48 162.57 o 9 3 1 2003.44 2005.65 41.99 o 11 3 1 2547.74 2299.53 82.14 o 13 3 1 46.39 21.42 19.73 o 15 3 1 1081.70 982.78 123.17 o 17 3 1 1181.34 1216.02 67.93 o 19 3 1 108.32 152.68 44.20 o -20 4 1 963.26 959.16 64.85 o -18 4 1 922.95 865.82 70.92 o -16 4 1 1706.51 1581.09 152.95 o -14 4 1 2436.24 2313.46 61.52 o -12 4 1 1346.82 1238.81 41.65 o -10 4 1 10571.63 10344.63 126.90 o -8 4 1 341.44 330.80 16.02 o -6 4 1 102.01 61.89 9.45 o -4 4 1 15044.71 16784.62 182.79 o -2 4 1 1486.65 1506.73 24.59 o 0 4 1 4425.01 4880.10 61.56 o 2 4 1 2481.85 2483.71 45.86 o 4 4 1 8492.38 7926.92 138.25 o 6 4 1 8779.04 9407.20 128.81 o 8 4 1 4877.09 4696.28 80.36 o 10 4 1 5040.10 5318.13 81.57 o 12 4 1 1151.28 1243.92 45.64 o 14 4 1 2142.79 2273.66 76.03 o 16 4 1 643.10 720.39 54.46 o 18 4 1 1066.68 1081.45 116.43 o -19 5 1 412.94 405.50 51.95 o -17 5 1 141.69 166.38 35.56 o -15 5 1 2182.38 2177.80 62.88 o -13 5 1 1953.63 1870.15 54.89 o -11 5 1 586.32 576.86 30.60 o -9 5 1 100.50 111.12 20.37 o -7 5 1 790.52 825.35 39.77 o -5 5 1 1666.39 1489.27 37.16 o -3 5 1 13685.71 15000.20 149.33 o -1 5 1 31247.19 31688.51 575.62 o 1 5 1 8835.33 9309.27 108.79 o 3 5 1 1548.18 1558.43 54.43 o 5 5 1 35.24 50.31 12.38 o 7 5 1 174.33 167.39 16.25 o 9 5 1 2553.19 2481.17 50.19 o 11 5 1 203.32 224.54 24.78 o 13 5 1 1127.15 1143.80 46.16 o 15 5 1 150.33 157.85 33.47 o 17 5 1 441.15 538.35 53.36 o 19 5 1 314.55 305.91 50.36 o -20 6 1 56.73 163.92 64.42 o -18 6 1 2479.47 2499.78 96.16 o -16 6 1 918.16 1005.42 58.07 o -14 6 1 132.75 139.10 24.45 o -12 6 1 2913.01 2798.81 68.57 o -10 6 1 731.22 683.75 32.86 o -8 6 1 4358.66 4153.30 88.01 o -6 6 1 231.56 181.19 24.54 o -4 6 1 3333.31 3360.73 62.97 o -2 6 1 2015.60 2040.92 37.74 o 0 6 1 5336.54 5246.09 71.02 o 2 6 1 9367.71 9196.01 117.07 o 4 6 1 872.09 1012.63 66.05 o 6 6 1 4691.49 4929.97 88.12 o 8 6 1 1934.64 2115.86 46.63 o 10 6 1 7740.02 7537.62 144.78 o 12 6 1 173.38 209.20 27.44 o 14 6 1 712.32 817.42 47.23 o 16 6 1 1720.21 1768.79 79.23 o 18 6 1 347.39 278.45 73.76 o -19 7 1 679.73 717.75 67.11 o -17 7 1 1303.31 1278.21 69.39 o -15 7 1 2661.65 2837.20 76.06 o -13 7 1 1430.42 1324.27 49.08 o -11 7 1 176.78 185.51 24.67 o -9 7 1 101.81 81.04 18.68 o -7 7 1 97.39 108.97 17.57 o -5 7 1 4993.33 4814.83 104.28 o -3 7 1 226.54 184.77 18.10 o -1 7 1 12253.15 12186.91 168.53 o 1 7 1 3244.63 3567.22 68.40 o 5 7 1 273.79 200.03 17.68 o 7 7 1 1467.52 1684.69 49.47 o 9 7 1 2052.70 1942.86 46.86 o 11 7 1 2471.30 2719.92 85.27 o 13 7 1 3459.27 3329.95 92.93 o 15 7 1 1443.38 1458.01 58.28 o 17 7 1 1170.87 1109.57 68.78 o -18 8 1 332.76 352.06 51.02 o -16 8 1 296.29 359.27 37.18 o -14 8 1 1234.36 1263.61 50.89 o -12 8 1 23.04 15.56 19.58 o -10 8 1 5425.31 5416.83 104.06 o -8 8 1 2445.13 2475.96 62.00 o -6 8 1 3793.86 3912.17 79.01 o -4 8 1 1372.40 1455.88 43.71 o -2 8 1 12437.90 12932.39 181.52 o 0 8 1 5896.67 6124.73 150.24 o 2 8 1 163.41 135.82 19.15 o 4 8 1 3235.66 3384.34 72.28 o 6 8 1 14.77 3.34 16.32 o 8 8 1 7474.34 7404.99 128.69 o 10 8 1 10.07 -8.29 18.75 o 12 8 1 1562.61 1546.41 55.98 o 14 8 1 5.87 19.50 24.84 o 16 8 1 24.29 8.03 29.42 o -17 9 1 231.69 186.51 34.49 o -15 9 1 98.14 107.50 29.04 o -13 9 1 880.95 843.66 43.09 o -11 9 1 467.46 417.00 34.90 o -9 9 1 730.76 692.34 31.19 o -7 9 1 2351.28 2242.25 60.63 o -5 9 1 1905.88 1777.09 52.44 o -3 9 1 11132.91 10969.63 200.54 o -1 9 1 9.51 24.46 15.64 o 1 9 1 15837.54 15413.90 216.17 o 3 9 1 512.48 654.79 47.57 o 5 9 1 2432.95 2368.78 69.04 o 7 9 1 59.48 53.05 21.07 o 9 9 1 567.20 575.38 38.43 o 11 9 1 194.76 206.97 37.19 o 13 9 1 174.34 132.20 31.92 o 15 9 1 618.69 728.29 50.67 o -16 10 1 1.99 14.94 30.69 o -14 10 1 37.81 33.20 26.15 o -12 10 1 1041.47 910.14 45.72 o -10 10 1 292.35 253.51 29.85 o -8 10 1 2148.26 2133.14 62.67 o -6 10 1 1053.58 1015.97 42.57 o -4 10 1 512.32 583.35 40.54 o -2 10 1 2674.84 2735.19 82.80 o 0 10 1 2336.55 2493.15 64.12 o 2 10 1 748.91 729.21 44.00 o 4 10 1 46.67 10.22 18.14 o 6 10 1 648.74 589.89 34.40 o 8 10 1 106.92 90.11 24.55 o 10 10 1 1507.63 1457.06 62.65 o 12 10 1 2.90 7.68 24.47 o 14 10 1 166.22 139.77 34.32 o -15 11 1 2198.54 2167.34 74.90 o -13 11 1 156.28 89.91 37.87 o -11 11 1 2616.34 2678.59 78.02 o -9 11 1 526.09 505.40 39.31 o -7 11 1 1191.94 1127.86 47.47 o -5 11 1 90.91 95.55 27.15 o -3 11 1 327.94 345.11 36.78 o -1 11 1 1934.81 1892.50 87.35 o 1 11 1 13.84 27.90 19.13 o 3 11 1 1148.51 1321.30 49.91 o 5 11 1 1560.36 1521.30 53.76 o 7 11 1 336.10 257.99 35.20 o 9 11 1 3241.31 3226.52 85.75 o 11 11 1 122.80 66.76 28.69 o 13 11 1 2969.95 3099.41 77.31 o -14 12 1 22.15 -6.47 30.18 o -12 12 1 417.20 336.45 39.54 o -10 12 1 923.27 855.81 51.65 o -8 12 1 287.81 293.44 115.37 o -6 12 1 1109.46 1095.70 60.92 o -4 12 1 1.30 -8.48 25.15 o -2 12 1 826.05 841.27 52.52 o 0 12 1 2484.79 2559.74 106.86 o 2 12 1 2950.10 2867.28 111.52 o 4 12 1 1849.30 1875.26 63.00 o 6 12 1 1958.00 1943.41 80.93 o 8 12 1 711.72 700.33 46.52 o 10 12 1 483.42 477.50 53.26 o 12 12 1 68.57 47.02 32.33 o -11 13 1 41.13 44.63 37.53 o -9 13 1 1106.29 1227.79 68.22 o -7 13 1 529.83 515.77 52.57 o -5 13 1 5.34 -6.93 28.74 o -3 13 1 3169.85 3337.16 105.81 o -1 13 1 103.10 68.31 31.57 o 1 13 1 3649.61 4017.97 117.76 o 3 13 1 81.58 62.06 25.66 o 5 13 1 217.08 219.55 32.66 o 7 13 1 2432.52 2563.03 79.45 o 9 13 1 318.81 252.74 37.71 o -8 14 1 927.18 889.63 71.63 o -6 14 1 2560.03 2581.05 100.04 o -4 14 1 694.70 681.59 56.47 o -2 14 1 388.70 338.33 68.08 o 0 14 1 629.51 489.58 51.66 o 2 14 1 442.31 345.82 45.72 o 4 14 1 4031.52 4420.55 187.47 o 6 14 1 81.47 49.19 31.23 o 8 14 1 1074.41 1140.55 59.58 o -5 15 1 671.82 800.53 66.87 o -3 15 1 416.48 296.89 48.22 o -1 15 1 3590.08 3834.69 123.83 o 1 15 1 275.14 366.32 86.52 o 3 15 1 280.21 230.51 49.05 o -22 0 2 33.82 -50.59 50.59 o -20 0 2 333.30 379.90 74.00 o -18 0 2 147.64 128.13 48.70 o -16 0 2 6425.05 6473.74 207.33 o -14 0 2 498.25 497.87 56.97 o -12 0 2 1951.90 1961.31 51.99 o -10 0 2 68837.76 72164.92 869.68 o -8 0 2 37768.59 37041.19 540.90 o -6 0 2 294929.22 223013.88 13537.19 o -4 0 2 454.31 387.50 15.60 o -2 0 2 101857.09 98755.20 2019.38 o 0 0 2 8866.71 8985.92 137.34 o 4 0 2 26497.06 26128.35 733.57 o 6 0 2 3481.04 4098.54 85.08 o 8 0 2 6870.75 6757.17 130.38 o 10 0 2 2683.96 3359.36 140.78 o 12 0 2 1714.87 1566.03 61.08 o 14 0 2 11.52 21.28 34.04 o 16 0 2 2087.21 2260.04 119.38 o 18 0 2 1835.20 1886.52 117.73 o -21 1 2 258.41 323.06 64.30 o -19 1 2 240.60 230.01 40.91 o -17 1 2 103.13 87.86 28.90 o -15 1 2 23.17 67.18 24.99 o -13 1 2 3542.61 3335.04 88.76 o -11 1 2 9328.26 9825.91 106.82 o -9 1 2 11510.73 12468.06 130.90 o -5 1 2 55021.20 54823.03 697.56 o -3 1 2 4158.95 4246.93 57.50 o -1 1 2 43.32 33.11 14.27 o 1 1 2 14281.04 14405.97 180.81 o 3 1 2 5329.16 4762.59 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