#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215195.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_2215195_Fobs loop_ _publ_author_name 'Guo, Xuming' 'Wang, Qibao' 'Harms, Klaus' 'Sun, Hongjian' _publ_section_title ; Diaqua[2,6-bis(2,6-diethyl-4-sulfonatophenyl)-3,5-dimethyl-2,6-diazoniaheptan-4-ido]sodium(I) ; _journal_coeditor_code LH2437 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2316 _journal_volume 63 _journal_year 2007 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.1767 _cell_length_b 12.1767 _cell_length_c 41.0545 _exptl_crystal_F_000 2432.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file lh2437Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' harms in I 41/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.84 _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' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' 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 0 2 0 22111.60 13490.33 768.19 o 2 2 0 62267.98 69847.18 2837.98 o -2 4 0 4823.56 6612.02 360.79 o 0 4 0 6987.75 9999.51 300.04 o 2 4 0 43528.87 47812.16 2289.23 o 4 4 0 10795.13 12777.09 496.50 o -4 6 0 3592.12 4054.06 176.30 o -2 6 0 14838.57 15226.49 831.96 o 0 6 0 192.24 236.60 59.15 o 2 6 0 23240.59 22960.82 1320.67 o 4 6 0 35050.50 38916.77 1377.73 o 6 6 0 419.18 332.06 65.42 o -6 8 0 1191.61 1440.27 106.95 o -4 8 0 3982.32 4045.44 285.77 o -2 8 0 1726.34 1589.51 112.48 o 0 8 0 4779.21 4836.65 156.17 o 2 8 0 226.26 164.80 60.06 o 4 8 0 377.05 322.20 95.33 o 6 8 0 5787.21 5447.09 393.17 o 8 8 0 1.00 -38.71 70.66 o -8 10 0 44.78 8.60 103.95 o -6 10 0 32.23 1.10 65.77 o -4 10 0 40.99 39.87 63.81 o -2 10 0 531.70 602.26 120.58 o 0 10 0 6223.25 6462.33 518.69 o 2 10 0 646.97 590.86 162.98 o 4 10 0 390.39 330.13 153.71 o 6 10 0 1076.21 1354.40 204.93 o 8 10 0 4.50 -45.89 121.71 o 10 10 0 80.70 106.21 104.22 o -8 12 0 13.70 76.44 144.00 o -6 12 0 224.76 50.34 120.90 o -4 12 0 29.62 15.61 120.06 o -2 12 0 89.82 -12.45 107.90 o 0 12 0 794.26 971.74 207.54 o 2 12 0 17.86 27.80 136.40 o 4 12 0 477.13 655.45 201.54 o 6 12 0 246.87 425.44 138.43 o 8 12 0 1.58 91.51 157.17 o -2 14 0 98.94 37.28 158.46 o 0 14 0 310.25 158.77 173.43 o 2 14 0 333.99 404.54 194.30 o -1 2 1 37954.82 42050.38 1399.15 o 1 2 1 19029.77 17276.50 233.44 o -2 3 1 14325.82 15077.35 275.20 o 0 3 1 30772.10 30197.58 744.47 o 2 3 1 114133.37 132715.66 4650.56 o -3 4 1 3432.99 3694.32 154.30 o -1 4 1 245.91 107.95 25.02 o 1 4 1 2.98 65.58 25.91 o 3 4 1 5218.84 5219.76 126.57 o -4 5 1 458.41 599.71 41.58 o -2 5 1 4056.11 3969.69 171.90 o 0 5 1 16179.63 14561.71 195.77 o 2 5 1 1038.79 1409.88 78.04 o 4 5 1 567.68 617.47 38.56 o -5 6 1 214.89 250.91 40.21 o -3 6 1 7119.95 6887.37 194.32 o -1 6 1 822.07 1057.48 65.32 o 1 6 1 300.43 254.95 52.13 o 3 6 1 2125.10 2154.89 111.84 o 5 6 1 584.01 420.47 40.72 o -6 7 1 2892.98 2925.40 92.42 o -4 7 1 630.52 721.45 49.46 o -2 7 1 988.42 1172.35 52.01 o 0 7 1 4637.82 5302.32 114.54 o 2 7 1 69.20 144.38 35.11 o 4 7 1 630.28 734.08 56.09 o 6 7 1 2.96 45.94 38.05 o -7 8 1 297.86 227.16 50.97 o -5 8 1 26.05 26.96 39.60 o -3 8 1 3158.75 3424.06 158.65 o -1 8 1 12.55 61.74 40.40 o 1 8 1 156.04 143.92 54.70 o 3 8 1 1.88 18.96 49.52 o 5 8 1 219.62 217.85 57.22 o 7 8 1 280.00 241.72 57.26 o -8 9 1 313.88 297.84 61.80 o -6 9 1 279.51 153.92 49.58 o -4 9 1 178.28 190.83 47.50 o -2 9 1 45.29 47.23 48.40 o 0 9 1 147.36 205.02 57.10 o 2 9 1 725.51 663.03 107.21 o 4 9 1 134.62 499.75 108.31 o 6 9 1 3.66 85.33 59.65 o 8 9 1 652.23 759.08 82.24 o -9 10 1 7.23 37.70 70.89 o -7 10 1 9.16 44.46 61.31 o -5 10 1 1188.74 1479.46 77.53 o -3 10 1 88.16 42.71 54.77 o -1 10 1 104.10 208.78 62.95 o 1 10 1 292.28 490.46 112.37 o 3 10 1 1113.02 1150.90 138.60 o 5 10 1 774.45 738.99 105.21 o 7 10 1 120.03 5.73 64.17 o 9 10 1 6.55 -15.67 88.94 o -8 11 1 22.92 1.72 75.41 o -6 11 1 63.24 77.17 60.48 o -4 11 1 71.14 8.32 80.45 o -2 11 1 239.20 348.69 77.00 o 0 11 1 264.53 322.93 105.14 o 2 11 1 1317.21 1469.04 154.61 o 4 11 1 141.17 197.03 107.48 o 6 11 1 142.02 174.20 76.79 o 8 11 1 7.62 -23.62 90.25 o -7 12 1 42.66 11.80 100.22 o -5 12 1 31.72 147.04 93.10 o -3 12 1 755.76 823.20 131.33 o -1 12 1 2.40 57.68 72.01 o 1 12 1 86.33 109.20 99.99 o 3 12 1 228.31 342.65 122.03 o 5 12 1 378.97 374.35 131.84 o 7 12 1 1.66 6.05 89.61 o -6 13 1 11.93 19.36 103.84 o -4 13 1 31.62 49.88 89.72 o -2 13 1 193.67 289.21 121.80 o 0 13 1 493.31 669.01 143.85 o 2 13 1 7.81 106.10 110.94 o 4 13 1 53.42 100.53 118.70 o 6 13 1 165.17 327.16 109.66 o -3 14 1 16.07 -41.09 83.62 o -1 14 1 874.70 1014.75 168.99 o 1 14 1 1.24 76.77 114.02 o 3 14 1 109.66 191.69 144.30 o 1 1 2 65766.73 65689.27 3103.85 o 0 2 2 5058.46 2955.27 48.71 o 2 2 2 89837.91 90553.51 2309.09 o -1 3 2 13449.37 18370.30 513.38 o 1 3 2 90608.15 96433.91 4518.84 o 3 3 2 16928.31 17425.83 471.78 o -2 4 2 32.41 26.30 25.48 o 0 4 2 6236.17 5812.16 160.36 o 2 4 2 10968.09 12007.98 362.96 o 4 4 2 13896.97 15072.36 365.51 o -3 5 2 254.21 422.12 36.42 o -1 5 2 0.31 -9.41 22.63 o 1 5 2 1261.68 1416.07 55.10 o 3 5 2 47225.05 50899.87 1137.33 o 5 5 2 4442.29 5268.09 161.91 o -4 6 2 0.56 77.22 31.85 o -2 6 2 597.84 877.95 51.18 o 0 6 2 4.06 41.76 32.38 o 2 6 2 2801.36 3051.89 116.94 o 4 6 2 5880.87 6277.92 232.54 o 6 6 2 317.02 298.29 43.71 o -5 7 2 100.24 176.81 40.50 o -3 7 2 74.13 53.20 32.70 o -1 7 2 824.69 755.33 45.13 o 1 7 2 864.75 934.68 67.00 o 3 7 2 3695.43 3864.26 134.26 o 5 7 2 1228.64 1512.12 75.92 o 7 7 2 182.38 200.65 49.99 o -6 8 2 1163.73 1232.69 68.63 o -4 8 2 418.57 476.18 51.25 o -2 8 2 204.80 196.94 49.37 o 0 8 2 3758.34 3357.25 99.51 o 2 8 2 2556.79 2862.93 180.79 o 4 8 2 1608.23 1334.13 108.80 o 6 8 2 315.35 286.35 52.44 o 8 8 2 27.32 37.26 51.06 o -7 9 2 180.67 138.57 51.74 o -5 9 2 207.82 187.37 49.31 o -3 9 2 3175.02 3417.78 130.55 o -1 9 2 757.00 645.73 63.99 o 1 9 2 254.04 355.83 79.04 o 3 9 2 792.27 988.70 120.55 o 5 9 2 0.91 -2.78 64.94 o 7 9 2 887.77 1066.04 87.76 o 9 9 2 47.49 -17.96 60.46 o -8 10 2 0.52 -48.74 70.28 o -6 10 2 77.78 71.49 48.46 o -4 10 2 109.67 113.01 51.26 o -2 10 2 3385.67 3115.23 123.93 o 0 10 2 174.26 206.06 98.74 o 2 10 2 653.16 814.72 126.09 o 4 10 2 281.06 154.30 97.22 o 6 10 2 479.93 541.43 79.18 o 8 10 2 225.98 206.83 102.14 o 10 10 2 113.75 51.46 83.11 o -9 11 2 51.11 43.31 82.59 o -7 11 2 228.63 152.74 72.96 o -5 11 2 0.03 47.24 73.43 o -3 11 2 29.18 89.69 83.94 o -1 11 2 426.19 451.12 75.26 o 1 11 2 378.32 339.62 116.22 o 3 11 2 133.43 235.36 105.91 o 5 11 2 179.44 143.33 89.14 o 7 11 2 47.68 51.14 82.73 o 9 11 2 0.06 -77.89 89.40 o -8 12 2 181.31 219.34 99.03 o -6 12 2 0.06 11.65 94.49 o -4 12 2 22.87 17.06 88.99 o -2 12 2 518.27 519.32 108.42 o 0 12 2 1233.78 1343.81 160.77 o 2 12 2 314.56 335.62 116.57 o 4 12 2 88.42 -17.14 102.28 o 6 12 2 129.46 150.62 94.75 o 8 12 2 58.21 36.00 102.55 o -5 13 2 1.97 68.89 91.42 o -3 13 2 108.97 127.46 96.18 o -1 13 2 5.91 90.69 107.39 o 1 13 2 476.67 338.71 129.92 o 3 13 2 0.46 10.86 117.25 o 5 13 2 31.37 -72.59 128.51 o -2 14 2 2.57 -51.69 104.30 o 0 14 2 36.72 78.61 123.68 o 2 14 2 121.19 203.76 143.67 o 0 1 3 34542.93 30929.63 482.39 o -1 2 3 3784.71 5233.30 158.09 o 1 2 3 44092.13 54740.29 2309.32 o -2 3 3 715.43 766.55 63.75 o 0 3 3 3007.38 3542.56 187.78 o 2 3 3 3392.39 3465.67 169.58 o -3 4 3 922.68 778.06 39.13 o -1 4 3 10318.44 9679.84 307.14 o 1 4 3 2857.09 3688.09 168.84 o 3 4 3 3244.54 4157.88 135.55 o -4 5 3 1046.71 1088.82 56.16 o -2 5 3 21320.25 23885.06 629.28 o 0 5 3 988.74 840.50 52.06 o 2 5 3 46.94 18.35 28.66 o 4 5 3 427.78 306.32 35.90 o -5 6 3 3682.70 4061.02 132.69 o -3 6 3 7.60 13.71 29.39 o -1 6 3 607.40 684.53 46.49 o 1 6 3 10820.19 10715.27 463.87 o 3 6 3 3451.12 3559.89 125.91 o 5 6 3 251.54 355.11 39.61 o -6 7 3 604.74 500.08 52.07 o -4 7 3 17.81 31.29 34.82 o -2 7 3 2026.74 2169.09 81.35 o 0 7 3 1889.06 1493.25 58.64 o 2 7 3 1764.37 1756.52 67.59 o 4 7 3 166.05 81.22 37.73 o 6 7 3 3515.66 3236.57 109.92 o -7 8 3 26.18 -27.71 44.68 o -5 8 3 100.81 88.64 41.83 o -3 8 3 696.46 700.08 53.68 o -1 8 3 154.96 168.38 45.39 o 1 8 3 881.44 848.50 96.21 o 3 8 3 360.74 352.21 76.59 o 5 8 3 322.26 293.00 57.31 o 7 8 3 11.80 69.18 46.39 o -8 9 3 65.46 79.22 57.65 o -6 9 3 152.73 183.90 48.45 o -4 9 3 3011.89 2858.91 105.30 o -2 9 3 746.48 615.80 67.12 o 0 9 3 52.58 50.62 54.42 o 2 9 3 281.33 318.49 80.78 o 4 9 3 3203.75 4010.98 197.82 o 6 9 3 39.39 137.26 62.83 o 8 9 3 423.50 189.91 67.17 o -9 10 3 4.18 -66.05 66.05 o -7 10 3 236.66 232.55 68.55 o -5 10 3 689.98 657.18 65.40 o -3 10 3 7.71 21.15 58.36 o -1 10 3 149.69 164.03 61.16 o 1 10 3 31.98 47.81 83.63 o 3 10 3 2746.38 2613.62 240.99 o 5 10 3 26.76 -59.72 70.40 o 7 10 3 68.23 113.24 76.56 o 9 10 3 0.01 -77.17 77.17 o -8 11 3 1.58 40.57 77.62 o -6 11 3 8.50 25.70 60.92 o -4 11 3 394.53 276.44 87.11 o -2 11 3 658.84 549.07 83.58 o 0 11 3 351.86 415.60 113.31 o 2 11 3 34.27 162.32 99.79 o 4 11 3 143.39 267.96 109.17 o 6 11 3 1.92 96.17 73.37 o 8 11 3 3.21 -38.27 90.09 o -7 12 3 8.58 -37.35 78.42 o -5 12 3 37.97 74.30 90.12 o -3 12 3 353.98 501.66 115.71 o -1 12 3 235.91 213.20 80.71 o 1 12 3 198.89 311.86 116.39 o 3 12 3 15.58 71.61 101.47 o 5 12 3 707.26 809.36 179.59 o 7 12 3 1.17 -51.82 86.93 o -6 13 3 169.00 298.84 123.65 o -4 13 3 207.02 174.99 101.73 o -2 13 3 0.53 124.18 97.53 o 0 13 3 18.14 37.18 100.19 o 2 13 3 496.85 304.17 138.22 o 4 13 3 389.75 386.22 157.72 o 6 13 3 26.18 10.17 93.00 o -3 14 3 56.38 81.20 91.71 o -1 14 3 22.23 104.29 127.84 o 1 14 3 11.33 -24.50 121.15 o 3 14 3 52.37 131.35 138.57 o 1 1 4 58114.62 44463.23 872.52 o 0 2 4 17028.34 14469.61 330.02 o 2 2 4 51881.03 55270.61 1757.15 o -1 3 4 73654.41 83850.25 1796.31 o 1 3 4 1134.82 1301.53 53.91 o 3 3 4 4789.62 4997.68 151.82 o -2 4 4 5024.44 5656.25 106.30 o 0 4 4 70.43 11.69 24.14 o 2 4 4 5651.48 7105.39 206.70 o 4 4 4 915.87 1230.97 69.27 o -3 5 4 9817.12 10169.67 410.20 o -1 5 4 1106.11 1073.33 45.19 o 1 5 4 941.65 1050.63 48.88 o 3 5 4 1276.77 1494.02 54.22 o 5 5 4 382.37 527.51 40.14 o -4 6 4 3159.81 3208.68 130.20 o -2 6 4 201.21 196.12 33.93 o 0 6 4 8433.76 8921.51 216.82 o 2 6 4 1340.73 1212.39 55.10 o 4 6 4 432.07 617.49 44.87 o 6 6 4 656.74 738.90 52.91 o -5 7 4 1268.90 1327.84 65.55 o -3 7 4 8291.25 7730.13 231.65 o -1 7 4 220.41 274.10 37.99 o 1 7 4 308.84 336.47 43.21 o 3 7 4 2247.08 2094.89 111.26 o 5 7 4 6909.22 7682.70 273.78 o 7 7 4 266.25 307.57 56.21 o -6 8 4 0.91 -19.90 43.07 o -4 8 4 3043.14 2941.99 94.69 o -2 8 4 2161.05 2326.33 86.79 o 0 8 4 825.82 1079.91 62.56 o 2 8 4 551.59 427.40 66.44 o 4 8 4 539.75 352.92 68.93 o 6 8 4 4190.36 4460.90 162.29 o 8 8 4 128.20 156.01 50.28 o -7 9 4 195.25 217.81 57.36 o -5 9 4 52.57 56.15 45.85 o -3 9 4 1168.52 1415.91 86.34 o -1 9 4 2397.16 2398.24 100.66 o 1 9 4 2765.84 2629.93 211.32 o 3 9 4 1512.46 1326.16 113.58 o 5 9 4 1139.63 1193.52 96.83 o 7 9 4 133.55 174.44 63.31 o 9 9 4 15.68 77.81 68.72 o -8 10 4 54.21 21.80 68.45 o -6 10 4 34.88 21.94 51.52 o -4 10 4 941.78 987.13 77.87 o -2 10 4 238.13 291.28 68.64 o 0 10 4 1122.57 1198.00 91.92 o 2 10 4 28.04 137.91 92.88 o 4 10 4 32.68 5.25 86.27 o 6 10 4 161.58 207.62 72.09 o 8 10 4 81.59 85.35 95.23 o 10 10 4 4.44 48.01 86.92 o -9 11 4 0.35 -59.46 77.14 o -7 11 4 59.46 124.79 74.98 o -5 11 4 234.10 252.67 89.90 o -3 11 4 44.60 67.93 75.13 o -1 11 4 80.63 32.51 58.23 o 1 11 4 2.45 225.44 101.89 o 3 11 4 557.18 766.48 132.93 o 5 11 4 657.39 665.84 115.21 o 7 11 4 357.56 160.50 93.85 o 9 11 4 125.89 165.60 97.18 o -8 12 4 5.02 24.78 88.10 o -6 12 4 108.06 195.70 99.31 o -4 12 4 27.20 68.22 84.62 o -2 12 4 102.19 182.72 104.82 o 0 12 4 728.85 864.77 141.84 o 2 12 4 22.01 119.34 101.83 o 4 12 4 16.31 90.45 121.89 o 6 12 4 3.36 88.69 91.03 o 8 12 4 17.69 114.41 100.28 o -5 13 4 30.92 108.48 92.50 o -3 13 4 17.30 -25.85 86.87 o -1 13 4 867.77 1025.48 177.71 o 1 13 4 243.08 277.92 138.44 o 3 13 4 137.57 262.66 142.42 o 5 13 4 0.24 -29.10 129.34 o -2 14 4 153.14 122.64 127.69 o 0 14 4 475.18 433.21 159.15 o 2 14 4 29.39 57.68 121.31 o -1 2 5 57767.11 51893.22 1357.21 o 1 2 5 19.28 88.32 20.72 o -2 3 5 10958.65 10906.37 438.44 o 0 3 5 12767.82 8096.39 148.09 o 2 3 5 9517.15 7385.01 233.00 o -3 4 5 3871.57 3226.32 117.92 o -1 4 5 518.87 415.04 31.47 o 1 4 5 21383.36 21466.40 704.61 o 3 4 5 6104.10 6771.72 171.04 o -4 5 5 29854.45 31104.71 670.51 o -2 5 5 810.07 703.87 40.54 o 0 5 5 4716.51 4530.14 86.83 o 2 5 5 2266.35 2195.32 63.67 o 4 5 5 3241.02 3494.09 131.66 o -5 6 5 4021.31 3848.48 137.12 o -3 6 5 2443.95 2191.42 65.44 o -1 6 5 156.27 169.10 32.76 o 1 6 5 1044.61 1113.67 62.21 o 3 6 5 3840.14 3723.65 113.05 o 5 6 5 1264.08 1117.84 52.71 o -6 7 5 954.18 1046.98 62.19 o -4 7 5 11.40 52.32 35.43 o -2 7 5 1057.14 1081.96 54.30 o 0 7 5 4.03 81.95 31.67 o 2 7 5 234.21 229.19 37.65 o 4 7 5 1598.86 1448.83 69.31 o 6 7 5 278.57 362.44 51.41 o -7 8 5 301.26 215.58 55.17 o -5 8 5 98.67 104.99 44.85 o -3 8 5 213.73 143.88 41.28 o -1 8 5 3549.70 3631.77 115.75 o 1 8 5 4964.03 5712.68 299.88 o 3 8 5 628.84 509.26 81.24 o 5 8 5 843.70 1061.43 77.22 o 7 8 5 360.86 410.94 59.29 o -8 9 5 7.95 50.86 54.54 o -6 9 5 186.23 273.85 54.01 o -4 9 5 1740.59 1794.33 80.43 o -2 9 5 2495.77 2501.58 108.84 o 0 9 5 166.16 -23.00 51.66 o 2 9 5 35.36 -3.41 63.38 o 4 9 5 2509.08 2359.22 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