#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202421.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_2202421_Fobs loop_ _publ_author_name 'Yim, Hing W.' 'Rabinovich, Daniel' 'Lam, Kin-Chung' 'Golen, James A.' 'Rheingold, Arnold L.' _publ_section_title ; Di-\m-iodo-bis{[methyltris(methylthiomethyl)silane-\k^2^S,S']copper(I)} ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m556 _journal_page_last m558 _journal_volume 59 _journal_year 2003 _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 103.316 _cell_angle_gamma 90.000 _cell_length_a 9.3372 _cell_length_b 12.8346 _cell_length_c 13.0991 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf6260Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' drab12 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.01 _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 28595.93 29536.70 523.67 o 2 0 0 21483.20 22562.61 401.96 o 3 0 0 5.46 -17.23 12.35 o 4 0 0 14466.73 15717.07 284.15 o 5 0 0 25146.63 25020.61 450.45 o 6 0 0 3779.57 3416.84 100.75 o 7 0 0 14967.25 13728.45 359.48 o 8 0 0 5547.90 5339.72 154.34 o 9 0 0 633.29 795.18 48.55 o 10 0 0 1240.56 1173.11 59.68 o 1 1 0 11986.64 12465.48 236.58 o 2 1 0 462.53 494.30 17.25 o 3 1 0 1425.27 1442.95 52.78 o 4 1 0 1455.36 1581.03 30.12 o 5 1 0 104.88 131.21 19.40 o 6 1 0 2255.20 2165.53 130.60 o 7 1 0 2225.41 2192.42 53.88 o 8 1 0 165.59 95.47 21.59 o 9 1 0 259.50 189.21 62.38 o 10 1 0 111.06 201.04 25.13 o 0 2 0 56329.16 60047.28 1063.27 o 1 2 0 5133.01 5573.36 70.82 o 2 2 0 10325.92 10409.44 200.31 o 3 2 0 201.21 178.73 16.90 o 4 2 0 222.52 162.37 30.48 o 5 2 0 8028.36 7987.80 241.39 o 6 2 0 143.86 134.58 21.10 o 7 2 0 8524.40 8845.18 246.84 o 8 2 0 2524.80 2646.95 82.65 o 9 2 0 7.56 -26.84 24.62 o 10 2 0 2.66 15.66 27.49 o 1 3 0 30229.31 31878.09 473.24 o 2 3 0 2868.71 2770.13 49.25 o 3 3 0 510.89 523.26 27.55 o 4 3 0 1634.47 1520.80 35.39 o 5 3 0 10.31 19.80 14.35 o 6 3 0 7902.42 7785.36 180.40 o 7 3 0 2855.18 3002.68 68.52 o 8 3 0 835.03 819.44 48.55 o 9 3 0 1558.53 1485.72 45.48 o 10 3 0 2.51 -26.94 17.96 o 0 4 0 4227.60 4356.62 463.01 o 1 4 0 2378.49 2512.71 39.52 o 2 4 0 10278.31 10554.40 149.84 o 3 4 0 1325.13 1143.97 117.54 o 4 4 0 88.86 108.57 21.70 o 5 4 0 299.20 301.67 15.56 o 6 4 0 1168.96 1198.23 34.14 o 7 4 0 727.55 768.97 32.82 o 8 4 0 9.40 -15.73 16.50 o 9 4 0 1193.27 1378.03 42.48 o 10 4 0 976.45 1013.85 41.50 o 1 5 0 8608.94 9015.48 163.70 o 2 5 0 2962.46 2853.50 40.09 o 3 5 0 239.94 276.88 24.92 o 4 5 0 4541.33 4895.18 98.97 o 5 5 0 116.80 102.00 33.83 o 6 5 0 6191.72 5943.95 98.47 o 7 5 0 571.71 569.95 26.76 o 8 5 0 378.89 368.53 22.05 o 9 5 0 405.98 428.09 26.42 o 10 5 0 82.64 212.50 33.50 o 0 6 0 1012.21 1111.86 36.89 o 1 6 0 465.44 419.59 12.66 o 2 6 0 26175.57 26086.10 269.83 o 3 6 0 29709.48 29143.29 368.58 o 4 6 0 135.06 143.07 13.23 o 5 6 0 6867.72 6362.15 105.83 o 6 6 0 11.67 40.86 12.83 o 7 6 0 3215.49 3132.09 129.29 o 8 6 0 829.13 752.06 39.73 o 9 6 0 438.98 460.14 28.20 o 1 7 0 194.14 200.94 23.85 o 2 7 0 506.95 560.44 16.97 o 3 7 0 1973.50 1929.78 61.62 o 4 7 0 1028.29 1019.54 71.01 o 5 7 0 850.99 904.46 54.87 o 6 7 0 1646.50 1743.67 62.81 o 7 7 0 181.66 193.95 36.52 o 8 7 0 45.45 49.36 16.76 o 9 7 0 145.44 162.69 36.71 o 0 8 0 3462.87 3469.22 98.83 o 1 8 0 87.38 91.91 14.30 o 2 8 0 7501.15 7379.50 167.49 o 3 8 0 7946.69 7749.92 126.78 o 4 8 0 1487.14 1409.41 28.41 o 5 8 0 7483.69 7585.47 186.83 o 6 8 0 293.83 250.16 24.35 o 7 8 0 706.08 751.79 51.95 o 8 8 0 27.25 -8.71 34.69 o 9 8 0 655.34 792.92 54.64 o 1 9 0 208.02 201.60 18.55 o 2 9 0 918.63 1046.22 22.65 o 3 9 0 1456.51 1481.50 60.38 o 4 9 0 5190.28 5049.39 73.58 o 5 9 0 222.98 257.42 26.76 o 6 9 0 164.51 133.24 25.58 o 7 9 0 0.10 57.74 37.93 o 8 9 0 214.13 155.25 32.80 o 0 10 0 82.18 236.12 30.10 o 1 10 0 59.60 35.15 24.53 o 2 10 0 605.62 733.45 28.45 o 3 10 0 29.47 20.24 25.29 o 4 10 0 8.18 27.73 20.90 o 5 10 0 127.47 132.89 44.20 o 6 10 0 75.58 36.06 51.58 o 7 10 0 0.22 38.44 22.71 o 8 10 0 0.65 23.49 30.62 o 1 11 0 714.81 690.09 31.37 o 2 11 0 126.57 156.08 33.93 o 3 11 0 1543.35 1625.22 76.35 o 4 11 0 2699.72 2816.26 71.85 o 5 11 0 296.35 253.63 33.01 o 6 11 0 135.55 200.99 84.48 o 7 11 0 51.68 9.12 33.04 o 1 12 0 936.21 1127.87 53.24 o 2 12 0 88.50 168.43 33.41 o 3 12 0 102.10 42.11 33.41 o 4 12 0 296.76 290.87 23.55 o 5 12 0 849.92 898.87 96.40 o 6 12 0 30.66 -12.59 29.75 o 3 13 0 691.75 715.49 52.90 o 4 13 0 456.66 415.34 116.19 o 5 13 0 145.62 123.28 48.70 o 0 14 0 1369.60 1541.47 70.64 o 1 15 0 100.71 50.11 35.15 o -10 1 1 191.69 156.01 51.94 o -9 1 1 1242.02 1263.83 118.93 o -8 1 1 6920.17 6919.07 251.93 o -7 1 1 5885.82 6070.88 115.43 o -6 1 1 0.37 8.71 17.27 o -5 1 1 5565.69 5889.36 79.47 o -4 1 1 1823.38 1916.35 29.62 o -3 1 1 19250.71 20356.10 364.16 o -2 1 1 1439.95 1607.65 54.20 o -1 1 1 11715.07 12652.21 196.60 o 0 1 1 46932.38 44781.05 647.65 o 1 1 1 34633.27 34719.77 616.52 o 2 1 1 5307.50 5569.40 86.29 o 3 1 1 87.83 94.88 33.15 o 4 1 1 35841.81 32380.25 579.29 o 5 1 1 13922.52 13008.39 238.50 o 6 1 1 9.40 13.22 22.79 o 7 1 1 2665.65 2740.03 64.27 o 8 1 1 1585.56 1480.22 90.48 o 9 1 1 751.46 784.28 46.02 o 10 1 1 929.65 853.66 56.38 o -10 2 1 160.33 236.83 78.04 o -9 2 1 931.86 1000.83 70.04 o -8 2 1 122.27 141.22 22.54 o -7 2 1 7750.16 7624.23 120.29 o -6 2 1 7713.10 7755.50 120.62 o -5 2 1 2081.54 2181.25 89.96 o -4 2 1 4491.67 4660.55 103.52 o -3 2 1 11881.28 13485.17 197.88 o -2 2 1 37880.97 39074.31 693.43 o -1 2 1 2566.04 2661.80 50.49 o 0 2 1 227.29 243.94 5.86 o 1 2 1 5614.73 5828.40 218.49 o 2 2 1 561.98 566.47 24.01 o 3 2 1 23667.54 22724.89 460.03 o 4 2 1 2531.18 2667.55 46.07 o 5 2 1 5039.55 4761.25 93.81 o 6 2 1 811.54 836.45 31.09 o 7 2 1 30.04 22.68 22.36 o 8 2 1 1153.21 1079.94 38.55 o 9 2 1 779.62 812.24 55.68 o 10 2 1 224.47 283.94 54.90 o -10 3 1 33.53 -7.57 18.76 o -9 3 1 1142.72 1312.36 35.14 o -8 3 1 1706.59 1772.46 40.19 o -7 3 1 651.01 669.02 25.35 o -6 3 1 2302.16 2230.06 43.60 o -5 3 1 9.40 118.05 20.61 o -4 3 1 10.96 22.53 11.79 o -3 3 1 7649.44 8049.40 127.27 o -2 3 1 1985.93 2126.28 65.08 o -1 3 1 15734.89 17603.47 478.33 o 0 3 1 1458.83 1631.42 25.47 o 1 3 1 2104.25 2117.95 54.52 o 2 3 1 3333.78 3301.98 52.94 o 3 3 1 2170.80 2146.29 45.16 o 4 3 1 1757.17 1866.61 30.64 o 5 3 1 1714.34 1693.27 36.02 o 6 3 1 58.06 111.31 20.41 o 7 3 1 1893.20 1974.21 70.30 o 8 3 1 318.02 316.70 26.34 o 9 3 1 11.00 72.81 23.66 o 10 3 1 420.10 365.34 45.94 o -10 4 1 1525.18 1462.13 176.00 o -9 4 1 4529.18 4665.69 102.51 o -8 4 1 6.17 62.78 17.15 o -7 4 1 4702.36 4684.68 79.53 o -6 4 1 663.90 743.57 50.53 o -5 4 1 3905.27 3749.80 78.41 o -4 4 1 16986.31 17168.56 378.54 o -3 4 1 894.51 982.78 22.40 o -2 4 1 22874.68 23459.60 595.43 o -1 4 1 3094.53 3229.42 79.27 o 0 4 1 20311.78 20594.58 260.02 o 1 4 1 20021.52 20555.68 233.06 o 2 4 1 45.92 15.36 19.20 o 3 4 1 13268.80 14023.51 594.56 o 4 4 1 21.92 82.52 28.71 o 5 4 1 10407.33 9793.34 165.46 o 6 4 1 8428.66 8016.98 215.05 o 7 4 1 60.76 39.09 19.40 o 8 4 1 1080.44 1073.49 38.04 o 9 4 1 31.88 16.24 19.13 o 10 4 1 1201.08 1315.98 82.13 o -10 5 1 448.69 616.77 89.87 o -9 5 1 381.09 378.97 69.56 o -8 5 1 24.50 12.50 42.61 o -7 5 1 164.28 167.77 28.64 o -6 5 1 4458.95 4432.92 74.06 o -5 5 1 3892.78 3830.30 102.38 o -4 5 1 15.37 3.78 9.02 o -3 5 1 2499.32 2484.75 63.60 o -2 5 1 5051.39 5439.00 81.38 o -1 5 1 20.82 39.64 7.47 o 0 5 1 71.52 86.34 17.89 o 1 5 1 4969.54 5022.62 79.71 o 2 5 1 21537.14 20895.01 266.12 o 3 5 1 12112.23 12326.85 318.59 o 4 5 1 7.41 43.64 20.70 o 5 5 1 581.95 526.69 28.46 o 6 5 1 642.12 639.45 21.37 o 7 5 1 2328.66 2354.62 58.16 o 8 5 1 338.37 339.30 28.55 o 9 5 1 581.88 534.16 29.92 o 10 5 1 936.51 1056.76 40.90 o -10 6 1 92.52 92.74 32.19 o -9 6 1 949.57 997.01 30.91 o -8 6 1 151.29 250.38 46.47 o -7 6 1 832.91 793.75 30.89 o -6 6 1 1468.01 1369.79 29.15 o -5 6 1 659.53 567.74 22.40 o -4 6 1 563.49 569.28 26.09 o -3 6 1 97.86 127.03 16.22 o -2 6 1 15769.33 15993.06 236.46 o -1 6 1 3173.48 3188.86 79.22 o 0 6 1 541.51 619.77 17.05 o 1 6 1 1325.79 1395.91 25.33 o 2 6 1 285.86 349.17 12.45 o 3 6 1 576.03 633.91 19.49 o 4 6 1 48.28 61.59 14.64 o 5 6 1 1994.62 1965.52 58.49 o 6 6 1 2406.68 2396.36 78.85 o 7 6 1 125.51 188.55 20.37 o 8 6 1 358.89 447.19 37.06 o 9 6 1 90.88 90.42 64.55 o -9 7 1 49.33 81.79 25.28 o -8 7 1 637.38 651.69 29.18 o -7 7 1 19.11 31.09 21.88 o -6 7 1 2300.58 2239.53 78.08 o -5 7 1 4524.49 4573.17 108.70 o -4 7 1 1315.33 1378.54 35.70 o -3 7 1 9589.46 9554.44 171.41 o -2 7 1 10406.47 10570.83 159.32 o -1 7 1 2685.70 2898.72 44.28 o 0 7 1 3489.65 3527.41 48.99 o 1 7 1 4610.20 4368.93 60.32 o 2 7 1 16868.35 16278.30 187.42 o 3 7 1 9435.47 8946.16 145.49 o 4 7 1 231.39 225.78 35.58 o 5 7 1 4143.19 3957.60 118.32 o 6 7 1 238.91 258.32 17.33 o 7 7 1 4539.72 4465.44 105.75 o 8 7 1 178.01 295.19 109.53 o 9 7 1 1521.63 1523.50 78.13 o -9 8 1 390.30 313.04 119.97 o -8 8 1 0.01 -29.12 19.41 o -7 8 1 95.15 119.81 42.34 o -6 8 1 398.23 385.90 21.87 o -5 8 1 3221.78 3065.89 100.40 o -4 8 1 3126.96 3140.02 54.20 o -3 8 1 2868.54 2617.88 85.72 o -2 8 1 62.42 106.39 20.08 o -1 8 1 689.23 720.92 38.54 o 0 8 1 5302.65 5079.05 140.59 o 1 8 1 2738.53 2802.86 48.88 o 2 8 1 2.60 -3.40 19.41 o 3 8 1 11.44 3.64 36.42 o 4 8 1 549.93 464.13 22.61 o 5 8 1 6.50 54.69 15.34 o 6 8 1 114.24 83.31 14.08 o 7 8 1 24.63 184.06 93.53 o 8 8 1 443.23 428.02 40.98 o 9 8 1 122.78 238.55 40.02 o -8 9 1 249.61 225.46 22.31 o -7 9 1 0.22 87.36 32.56 o -6 9 1 1019.31 933.15 37.32 o -5 9 1 1666.10 1637.77 64.86 o -4 9 1 101.68 152.59 28.71 o -3 9 1 1401.61 1583.06 50.11 o -2 9 1 1071.89 1085.24 32.41 o 0 9 1 1135.48 1279.56 36.97 o 1 9 1 1028.89 1071.58 27.49 o 2 9 1 4921.66 4891.41 76.80 o 3 9 1 582.73 631.17 59.98 o 4 9 1 1216.82 1240.37 34.80 o 5 9 1 656.12 696.73 36.75 o 6 9 1 185.72 178.76 57.76 o 7 9 1 467.35 503.35 129.46 o 8 9 1 40.86 254.80 84.13 o -8 10 1 86.89 186.92 27.41 o -7 10 1 1646.27 1773.68 62.64 o -6 10 1 128.39 238.48 98.31 o -5 10 1 1695.19 1760.28 96.22 o -4 10 1 3931.75 3771.22 255.00 o -3 10 1 36.31 42.95 34.02 o -2 10 1 3904.98 3551.00 108.92 o -1 10 1 242.32 215.76 30.62 o 0 10 1 5012.76 5084.12 207.85 o 1 10 1 1238.10 1282.47 66.42 o 2 10 1 1187.63 1207.25 56.07 o 3 10 1 3966.11 3690.38 114.87 o 4 10 1 1806.00 1747.31 38.84 o 5 10 1 13.80 -41.76 27.84 o 6 10 1 209.11 259.88 29.25 o 7 10 1 689.57 752.48 42.37 o -7 11 1 3.06 53.18 30.17 o -6 11 1 34.75 133.82 55.51 o -5 11 1 53.86 92.66 44.54 o -4 11 1 0.25 49.22 26.71 o -3 11 1 9.48 86.32 21.33 o -2 11 1 1.15 -5.74 24.01 o -1 11 1 469.64 469.45 35.84 o 0 11 1 476.93 443.70 43.15 o 1 11 1 146.33 156.58 17.45 o 2 11 1 226.38 201.16 33.41 o 3 11 1 62.23 63.16 25.72 o 4 11 1 42.70 50.42 22.20 o 5 11 1 428.02 427.49 36.29 o 6 11 1 119.46 195.92 45.76 o 7 11 1 81.42 173.00 28.96 o -6 12 1 109.82 89.75 56.12 o -5 12 1 1189.26 1166.47 46.96 o -4 12 1 2355.85 2357.49 66.09 o -3 12 1 287.34 297.02 40.19 o -2 12 1 141.24 110.49 29.93 o 0 12 1 1223.23 1236.45 59.33 o 1 12 1 1903.24 2012.31 75.17 o 2 12 1 0.72 -27.67 18.44 o 3 12 1 1662.06 1679.59 85.70 o 4 12 1 316.12 268.49 38.63 o 5 12 1 222.14 326.60 52.72 o 6 12 1 7.29 44.20 45.59 o -5 13 1 318.60 330.68 113.27 o -4 13 1 18.06 10.73 54.03 o -3 13 1 684.25 764.38 51.16 o -1 13 1 324.46 314.77 44.20 o 0 13 1 1118.88 1301.70 64.21 o 3 13 1 168.32 262.04 26.80 o 4 13 1 434.71 417.18 40.63 o 5 13 1 599.72 495.15 68.99 o -4 14 1 286.59 357.40 45.76 o -2 14 1 252.33 342.95 42.28 o -1 14 1 193.58 378.80 42.11 o 0 14 1 140.97 208.63 39.15 o -2 15 1 49.00 -41.50 27.67 o -1 15 1 135.23 260.83 45.07 o -11 0 2 773.56 841.99 47.68 o -10 0 2 255.63 353.22 35.15 o -9 0 2 5627.15 5726.12 329.03 o -8 0 2 7645.05 7360.61 143.71 o -7 0 2 1748.92 1760.35 46.37 o -6 0 2 2.75 22.23 17.58 o -5 0 2 2084.94 2270.01 70.30 o -4 0 2 36704.13 37201.27 937.69 o -3 0 2 17002.90 16498.72 295.52 o -2 0 2 312.20 412.61 13.34 o -1 0 2 13290.08 13305.56 392.63 o 0 0 2 516.84 638.06 21.05 o 1 0 2 1813.13 2007.79 57.07 o 2 0 2 6232.45 6775.23 178.35 o 3 0 2 6070.22 6387.90 169.82 o 4 0 2 17008.09 16338.46 420.21 o 5 0 2 8501.29 8045.43 215.76 o 6 0 2 3170.53 3389.00 104.23 o 7 0 2 1410.98 1427.15 60.55 o 8 0 2 1157.85 1294.21 60.55 o 9 0 2 1064.95 1044.87 53.24 o -11 1 2 0.09 -30.38 20.25 o -10 1 2 502.29 484.25 27.57 o -9 1 2 190.30 327.20 73.69 o -8 1 2 133.60 83.60 18.89 o -7 1 2 492.96 489.11 24.64 o -6 1 2 1005.11 1157.02 28.33 o -5 1 2 1524.89 1527.54 30.25 o -4 1 2 2692.16 2919.50 58.38 o -3 1 2 5186.63 5814.20 176.35 o -2 1 2 29849.57 31145.06 436.98 o -1 1 2 364.91 394.53 8.83 o 0 1 2 1093.49 1289.87 21.45 o 1 1 2 2895.76 2750.02 42.74 o 2 1 2 9667.28 9623.74 189.57 o 3 1 2 6338.14 6422.82 120.75 o 4 1 2 1376.37 1541.00 38.49 o 5 1 2 2088.73 1900.39 47.17 o 6 1 2 244.98 201.49 23.70 o 7 1 2 2287.51 2253.69 56.72 o 8 1 2 685.55 679.42 83.09 o 9 1 2 15.38 133.93 66.12 o 10 1 2 36.68 44.97 73.60 o -10 2 2 85.83 46.94 31.92 o -9 2 2 1195.08 1288.42 49.29 o -8 2 2 3104.97 3163.94 58.30 o -7 2 2 355.46 465.00 18.72 o -6 2 2 869.92 888.81 60.80 o -5 2 2 2559.68 2588.02 98.50 o -4 2 2 10091.55 10895.97 198.40 o -3 2 2 12522.53 13485.78 242.77 o -2 2 2 21.15 28.74 12.02 o -1 2 2 11037.76 11755.98 172.84 o 0 2 2 20287.79 20195.55 294.11 o 1 2 2 1713.94 1835.33 31.12 o 2 2 2 1267.04 1188.41 63.82 o 3 2 2 15371.96 14364.99 306.39 o 4 2 2 19322.69 19673.50 356.37 o 5 2 2 7219.73 7211.46 469.63 o 6 2 2 159.20 149.73 26.47 o 7 2 2 590.83 647.28 56.55 o 8 2 2 566.80 573.94 29.71 o 9 2 2 860.82 936.09 78.30 o 10 2 2 1.00 16.13 21.06 o -10 3 2 2315.02 2311.82 120.67 o -9 3 2 1787.05 1867.77 50.29 o -8 3 2 513.19 552.52 24.78 o -7 3 2 9201.46 9399.74 194.86 o -6 3 2 1310.46 1387.89 26.46 o -5 3 2 13000.79 13460.38 208.86 o -4 3 2 12806.79 13943.37 329.01 o -3 3 2 15711.91 16390.00 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