#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181074 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215413.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_2215413_Fobs loop_ _publ_author_name 'Khan, Islam Ullah' 'Mufakkar, Muhammad' 'Ahmad, Saeed' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' _publ_section_title ; Tris(N,N'-dibutylthiourea-{\kS})iodidocopper(I) 0.6-hydrate ; _journal_coeditor_code CI2443 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2550 _journal_page_last m2551 _journal_volume 63 _journal_year 2007 _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.5514 _cell_length_b 13.5514 _cell_length_c 11.4588 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7021 _cod_data_source_file ci2443Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mf2m in P-3 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 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 1 0 10529.55 11635.91 472.64 o -1 2 0 4943.00 6006.46 194.03 o 0 2 0 1756.91 1841.83 57.98 o -2 3 0 1628.97 2455.79 70.08 o -1 3 0 1943.08 2257.22 64.29 o 0 3 0 33403.96 38386.53 1250.19 o -3 4 0 3208.30 3608.73 102.36 o -2 4 0 3682.33 3267.67 81.91 o -1 4 0 26966.65 29639.77 821.53 o 0 4 0 4528.07 5072.22 151.31 o -4 5 0 24615.08 25628.21 678.65 o -3 5 0 535.51 1111.16 37.28 o -2 5 0 745.96 760.90 39.51 o -1 5 0 9141.24 10348.89 279.17 o 0 5 0 847.50 720.58 27.74 o -5 6 0 7232.19 7546.83 223.82 o -4 6 0 9479.67 10647.24 273.23 o -3 6 0 14660.63 17275.86 442.10 o -2 6 0 5442.44 5686.86 182.56 o -1 6 0 2628.42 2630.94 74.93 o 0 6 0 13737.47 14804.89 397.25 o -6 7 0 4595.54 4165.52 126.29 o -5 7 0 16932.55 20588.06 572.51 o -4 7 0 4313.11 5314.76 213.76 o -3 7 0 1828.83 1871.86 55.24 o -2 7 0 7920.80 8717.79 226.73 o -1 7 0 1744.75 1793.64 58.99 o 0 7 0 7832.85 8589.09 254.73 o -7 8 0 15208.50 15984.87 469.53 o -6 8 0 3229.75 3662.71 102.46 o -5 8 0 2552.35 2600.98 81.28 o -4 8 0 12237.33 14289.58 524.93 o -3 8 0 47.13 1.88 16.41 o -2 8 0 99.53 181.77 16.56 o -1 8 0 6292.72 6592.72 208.58 o 0 8 0 2386.84 2344.73 79.23 o -8 9 0 51.11 141.83 28.26 o -7 9 0 3102.47 3448.17 113.67 o -6 9 0 8740.03 10674.33 300.13 o -5 9 0 1158.96 1373.16 101.11 o -4 9 0 5176.69 6033.04 181.84 o -3 9 0 2954.24 3182.98 107.71 o -2 9 0 105.45 177.26 40.79 o -1 9 0 3002.72 3285.96 99.02 o 0 9 0 3245.64 3469.84 115.29 o -9 10 0 1426.41 1473.73 106.94 o -8 10 0 2900.58 2972.56 106.62 o -7 10 0 1022.21 1157.86 64.24 o -6 10 0 223.99 220.31 42.36 o -5 10 0 3340.77 4077.55 151.14 o -4 10 0 168.64 251.71 40.74 o -3 10 0 4819.42 5919.28 190.41 o -2 10 0 3803.75 4225.33 138.53 o -1 10 0 2032.59 2230.45 91.41 o 0 10 0 20.82 96.69 28.54 o -10 11 0 2742.16 3068.87 112.55 o -9 11 0 1323.71 1453.41 61.40 o -8 11 0 85.31 149.12 59.32 o -7 11 0 1862.98 2002.74 75.05 o -6 11 0 3912.69 4504.11 180.26 o -5 11 0 363.08 377.96 31.93 o -4 11 0 6255.31 6818.43 229.61 o -3 11 0 2157.74 2332.54 93.75 o -2 11 0 51.80 192.51 50.45 o -1 11 0 2116.20 2391.45 85.37 o 0 11 0 926.99 938.57 83.75 o -11 12 0 4.45 85.78 34.02 o -10 12 0 1479.96 1584.55 89.60 o -9 12 0 4189.50 4488.95 157.51 o -8 12 0 2378.17 2821.05 110.69 o -7 12 0 12.19 -17.07 27.74 o -6 12 0 3543.39 3762.45 219.55 o -5 12 0 1663.02 1910.85 83.09 o -4 12 0 1728.41 2205.82 94.56 o -3 12 0 3926.29 4492.05 157.60 o -2 12 0 778.42 939.78 64.28 o -1 12 0 588.44 760.11 58.29 o 0 12 0 1467.14 1527.92 84.62 o -12 13 0 411.38 462.41 76.76 o -11 13 0 2499.34 2718.10 143.85 o -10 13 0 577.37 733.29 53.77 o -9 13 0 355.01 307.04 91.67 o -8 13 0 913.13 820.84 68.74 o -7 13 0 59.45 176.07 37.04 o -6 13 0 1247.68 1337.98 123.70 o -5 13 0 6117.04 6996.97 271.94 o -4 13 0 820.75 1055.40 96.05 o -3 13 0 1922.13 2774.57 123.53 o -2 13 0 2751.40 3049.95 122.11 o -1 13 0 116.80 158.94 45.36 o 0 13 0 1189.89 1488.60 119.58 o -13 14 0 1566.40 1676.50 88.93 o -12 14 0 744.29 1016.78 83.52 o -11 14 0 699.83 675.50 71.51 o -10 14 0 3125.40 3683.72 184.41 o -9 14 0 567.47 730.66 94.10 o -8 14 0 626.03 673.60 71.33 o -7 14 0 1458.88 1631.59 168.54 o -6 14 0 712.54 710.04 79.43 o -5 14 0 567.66 851.70 65.46 o -4 14 0 2584.56 3051.91 162.92 o -3 14 0 317.26 483.62 57.22 o -2 14 0 419.66 625.68 69.44 o -1 14 0 497.00 397.35 47.13 o 0 14 0 12.39 74.53 41.68 o -14 15 0 155.25 226.41 43.84 o -13 15 0 625.59 660.16 60.48 o -12 15 0 2695.84 3001.03 181.50 o -11 15 0 753.15 948.57 82.15 o -10 15 0 529.07 408.73 83.67 o -9 15 0 1293.41 1296.28 180.18 o -8 15 0 30.57 118.03 52.16 o -7 15 0 378.44 447.68 65.31 o -6 15 0 1174.48 1521.57 235.02 o -5 15 0 609.75 762.39 63.92 o -4 15 0 196.38 373.72 64.12 o -3 15 0 448.92 404.80 64.68 o -2 15 0 5.47 -0.79 37.88 o -1 15 0 322.59 385.93 74.15 o 0 15 0 354.42 303.87 49.76 o -15 16 0 344.53 397.10 76.86 o -14 16 0 664.92 679.49 113.27 o -13 16 0 329.87 545.73 73.70 o -12 16 0 383.02 438.64 78.79 o -11 16 0 759.78 732.11 128.29 o -10 16 0 35.49 115.80 58.16 o -9 16 0 766.85 749.59 83.33 o -8 16 0 647.47 711.54 114.57 o -7 16 0 37.29 62.89 56.09 o -6 16 0 63.51 98.07 63.27 o -5 16 0 1042.29 1191.71 102.81 o -4 16 0 243.84 301.62 65.23 o -3 16 0 219.59 287.39 121.23 o -2 16 0 839.59 933.46 109.75 o -1 16 0 133.91 139.27 88.40 o 0 16 0 37.31 109.95 71.89 o -16 17 0 195.30 144.00 79.86 o -15 17 0 18.17 73.41 154.21 o -14 17 0 148.10 143.09 98.09 o -13 17 0 644.26 622.77 174.33 o -12 17 0 186.07 287.49 148.42 o -11 17 0 74.16 105.12 83.91 o -10 17 0 729.92 812.80 157.65 o -9 17 0 11.15 27.38 60.52 o -8 17 0 346.41 397.83 76.01 o -7 17 0 567.29 603.04 83.90 o -6 17 0 557.80 702.55 138.35 o -5 17 0 1.28 30.91 85.94 o -4 17 0 472.67 396.33 90.68 o -3 17 0 165.46 115.69 90.79 o -2 17 0 245.99 194.20 67.27 o -1 17 0 741.71 571.73 112.58 o -14 18 0 100.11 189.32 167.46 o -13 18 0 2.24 114.54 94.40 o -12 18 0 226.34 148.41 93.58 o -11 18 0 176.93 252.45 94.58 o -10 18 0 126.80 167.20 72.39 o -9 18 0 594.34 516.62 84.53 o -8 18 0 172.31 230.33 74.53 o -7 18 0 6.79 -22.73 89.99 o -6 18 0 158.41 114.32 101.28 o -5 18 0 198.10 150.66 96.29 o -4 18 0 160.91 167.82 98.75 o -12 19 0 1.08 -75.23 94.99 o -11 19 0 306.65 306.17 167.93 o -10 19 0 212.80 292.67 85.91 o -9 19 0 245.93 344.34 100.20 o -8 19 0 574.08 597.14 145.81 o 0 0 1 19194.51 23676.10 1431.41 o -1 1 1 19436.07 17070.36 449.19 o 0 1 1 678.09 1226.86 46.98 o 1 1 1 1051.56 1165.92 66.05 o -3 2 1 13320.99 11890.66 385.10 o -2 2 1 3344.58 3814.38 110.82 o -1 2 1 45.07 69.83 5.18 o 0 2 1 3949.12 5680.33 173.03 o 1 2 1 109.79 114.92 10.80 o 2 2 1 774.56 987.58 40.84 o -5 3 1 105.47 90.51 8.39 o -4 3 1 4502.54 3941.10 117.35 o -3 3 1 1611.96 1370.14 43.31 o -2 3 1 12172.44 13421.87 339.24 o -1 3 1 56875.23 62675.19 1638.72 o 0 3 1 21136.13 19110.52 619.06 o 1 3 1 1270.38 2458.52 98.66 o 2 3 1 6320.01 7640.95 222.29 o 3 3 1 115.24 135.35 11.23 o -7 4 1 11397.01 11710.17 327.27 o -6 4 1 5267.14 5336.66 139.68 o -5 4 1 127.95 95.63 11.11 o -4 4 1 10656.82 10782.84 275.64 o -3 4 1 5425.09 5643.43 175.09 o -2 4 1 873.33 744.49 32.05 o -1 4 1 41586.80 48877.11 1244.79 o 0 4 1 12152.88 13576.95 417.72 o 1 4 1 307.94 484.48 29.73 o 2 4 1 9751.78 11070.98 283.43 o 3 4 1 301.74 502.35 27.44 o 4 4 1 635.13 813.92 45.04 o -9 5 1 6853.08 8044.39 283.26 o -8 5 1 6921.46 7273.56 215.84 o -7 5 1 1.74 17.55 9.43 o -6 5 1 5584.49 5829.63 165.93 o -5 5 1 1747.36 1796.67 49.88 o -4 5 1 1385.47 1513.74 46.32 o -3 5 1 6412.50 7546.06 186.11 o -2 5 1 10962.44 13415.03 329.59 o -1 5 1 641.21 876.89 26.92 o 0 5 1 7886.30 7700.92 228.03 o 1 5 1 4274.40 4370.01 131.87 o 2 5 1 3444.56 4068.14 111.53 o 3 5 1 8048.80 8331.10 233.65 o 4 5 1 4062.45 4867.26 177.51 o 5 5 1 1.54 43.33 21.95 o -11 6 1 290.13 177.47 29.79 o -10 6 1 4976.30 5569.55 202.30 o -9 6 1 25.60 50.81 20.33 o -8 6 1 6335.06 6912.52 196.28 o -7 6 1 2251.22 2364.18 71.45 o -6 6 1 1782.80 1913.20 58.53 o -5 6 1 4131.71 4317.49 118.20 o -4 6 1 1490.69 1630.85 47.60 o -3 6 1 721.01 972.91 28.26 o -2 6 1 7411.95 8227.24 213.34 o -1 6 1 4465.54 5487.44 150.07 o 0 6 1 3392.60 3692.86 113.07 o 1 6 1 2787.58 2921.46 90.26 o 2 6 1 92.70 59.21 13.61 o 3 6 1 1850.05 2080.22 71.15 o 4 6 1 755.74 675.35 31.04 o 5 6 1 114.26 161.64 38.83 o 6 6 1 124.08 163.40 43.55 o -13 7 1 2718.02 3192.77 181.09 o -12 7 1 286.07 410.99 42.51 o -11 7 1 98.81 155.16 30.20 o -10 7 1 7660.48 8708.99 290.90 o -9 7 1 5192.65 5716.34 173.75 o -8 7 1 898.31 944.61 56.73 o -7 7 1 9252.97 9222.81 260.82 o -6 7 1 694.12 928.16 46.29 o -5 7 1 2427.24 2493.69 74.16 o -4 7 1 8125.21 9616.67 229.83 o -3 7 1 1573.45 1694.23 58.37 o -2 7 1 700.29 890.54 29.45 o -1 7 1 5079.81 5618.90 169.48 o 0 7 1 511.13 474.81 35.43 o 1 7 1 1158.76 1080.43 64.97 o 2 7 1 4009.26 4516.91 146.45 o 3 7 1 1223.01 1208.04 49.73 o 4 7 1 1.15 -14.35 24.33 o 5 7 1 537.19 591.62 69.47 o 6 7 1 1845.06 1811.38 153.10 o 7 7 1 98.09 71.81 47.84 o -15 8 1 1328.49 1532.94 270.31 o -14 8 1 41.00 60.81 55.30 o -13 8 1 1414.10 1691.58 127.91 o -12 8 1 3323.60 4127.19 186.84 o -11 8 1 236.47 287.65 28.90 o -10 8 1 186.28 168.85 24.47 o -9 8 1 2591.30 3031.36 91.27 o -8 8 1 2671.00 2761.66 87.31 o -7 8 1 3202.38 3473.84 106.16 o -6 8 1 4127.21 4531.35 131.40 o -5 8 1 3496.10 4093.65 139.01 o -4 8 1 2481.97 2556.54 74.06 o -3 8 1 362.68 319.42 29.04 o -2 8 1 2862.76 3021.13 96.22 o -1 8 1 976.64 932.78 34.60 o 0 8 1 6937.21 7700.41 230.22 o 1 8 1 5122.05 5228.71 167.88 o 2 8 1 9.93 83.27 31.80 o 3 8 1 1191.47 1159.16 54.36 o 4 8 1 1221.34 1168.19 65.96 o 5 8 1 166.06 120.36 44.52 o 6 8 1 762.05 839.39 90.32 o 7 8 1 1204.12 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226.92 67.01 o -13 10 1 2389.65 2562.88 105.56 o -12 10 1 405.02 556.57 36.90 o -11 10 1 116.96 132.31 40.10 o -10 10 1 911.42 1001.19 45.80 o -9 10 1 761.51 830.39 46.29 o -8 10 1 2.87 50.64 28.14 o -7 10 1 5442.10 5983.08 203.35 o -6 10 1 3998.57 5120.46 164.63 o -5 10 1 426.21 469.48 42.69 o -4 10 1 247.05 239.22 22.94 o -3 10 1 968.28 1206.02 49.02 o -2 10 1 113.28 217.32 37.10 o -1 10 1 3747.56 3994.78 132.23 o 0 10 1 2648.23 2982.89 120.90 o 1 10 1 303.21 363.50 28.21 o 2 10 1 1831.03 1829.91 85.28 o 3 10 1 241.46 118.67 37.62 o 4 10 1 857.47 889.20 67.25 o 5 10 1 875.02 766.86 94.70 o 6 10 1 1022.86 909.23 92.25 o 7 10 1 56.83 40.38 61.96 o 8 10 1 247.81 264.86 74.94 o 9 10 1 22.23 68.49 78.79 o -19 11 1 49.33 77.96 83.38 o -18 11 1 80.32 152.69 76.37 o -17 11 1 146.05 142.90 71.33 o -16 11 1 45.13 28.23 59.42 o -15 11 1 536.99 723.62 64.50 o -14 11 1 762.16 1049.85 72.10 o -13 11 1 277.45 438.14 69.86 o -12 11 1 1347.92 1366.60 65.68 o -11 11 1 1173.76 1249.60 56.32 o -10 11 1 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160.10 o -4 12 1 10.19 48.28 23.86 o -3 12 1 584.22 740.67 56.02 o -2 12 1 2430.27 2462.81 94.32 o -1 12 1 665.13 624.64 44.66 o 0 12 1 6.49 55.65 43.26 o 1 12 1 930.57 1074.21 65.66 o 2 12 1 68.08 -15.99 70.67 o 3 12 1 788.15 1007.04 86.90 o 4 12 1 509.52 530.59 81.30 o 5 12 1 149.63 88.04 78.10 o 6 12 1 17.89 74.45 87.19 o 7 12 1 31.52 47.51 93.66 o -18 13 1 47.73 -59.00 93.39 o -17 13 1 0.44 -58.80 70.66 o -16 13 1 478.00 460.83 60.69 o -15 13 1 681.71 806.54 126.24 o -14 13 1 0.99 70.77 36.96 o -13 13 1 1671.33 1874.92 145.96 o -12 13 1 140.43 122.57 49.88 o -11 13 1 644.77 885.98 168.84 o -10 13 1 1615.13 1828.42 93.04 o -9 13 1 779.10 886.43 54.74 o -8 13 1 98.19 155.67 55.67 o -7 13 1 1347.46 1490.07 94.56 o -6 13 1 773.30 860.12 91.17 o -5 13 1 1276.69 1609.81 127.14 o -4 13 1 1393.75 1610.44 69.16 o -3 13 1 61.81 145.78 34.90 o -2 13 1 176.53 266.68 44.13 o -1 13 1 380.36 309.17 41.07 o 0 13 1 214.06 272.35 41.72 o 1 13 1 217.11 272.29 64.50 o 2 13 1 748.39 682.19 60.53 o 3 13 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