#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203151.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_2203151_Fobs loop_ _publ_author_name 'Beheshti, Azizolla' 'Brooks, Neil R.' 'Clegg, William' 'Khorrmdin, Rahman' _publ_section_title ; Tris(tetraethylammonium) tris(\m~3~-sulfido)bis[bromocopper(I)][dibromocopper(I)]oxomolybdate(VI) acetone solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m231 _journal_page_last m233 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.224 _cell_angle_gamma 90.000 _cell_length_a 14.2654 _cell_length_b 17.8039 _cell_length_c 17.2880 _exptl_crystal_F_000 2286.24 _reflns_d_resolution_high 0.8950 _[local]_cod_data_source_file bt6401Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab36 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 74456.21 75876.31 2323.04 o 6 0 0 1687.23 1638.52 98.29 o 7 0 -1 6.91 -145.60 114.06 o 8 0 0 12801.67 12794.33 415.41 o 9 0 -1 1656.02 1089.07 214.98 o 10 0 0 9.71 -22.08 119.49 o 12 0 0 1674.39 1992.08 154.71 o 14 0 0 73.32 96.36 129.48 o 3 1 0 236.53 384.22 176.61 o 4 1 0 28771.18 27505.06 570.64 o 5 1 0 2820.63 2733.72 76.04 o 6 1 0 7794.13 2556.76 251.42 o 7 1 0 11005.10 10832.74 237.40 o 8 1 0 163005.59 164190.06 2931.35 o 9 1 0 2864.90 1158.98 320.62 o 10 1 0 9825.87 10493.37 224.26 o 11 1 0 34.10 -76.74 76.74 o 12 1 0 4439.17 4682.00 140.51 o 13 1 0 51.62 -36.09 84.80 o 14 1 0 1058.62 1155.48 99.34 o 15 1 0 410.08 423.12 108.45 o 4 2 0 468.86 465.69 30.66 o 5 2 0 2759.18 2686.42 87.43 o 6 2 0 6789.13 7098.07 190.45 o 7 2 0 5004.60 4472.63 119.14 o 8 2 0 898.16 860.08 79.54 o 9 2 0 2345.67 1433.18 174.33 o 10 2 0 3180.45 3244.27 105.47 o 11 2 0 2.40 3.85 71.48 o 12 2 0 6142.17 6346.27 169.42 o 13 2 0 171.65 183.61 89.00 o 14 2 0 1983.62 1976.31 107.23 o 15 2 0 1085.21 1222.23 123.69 o 2 3 0 852.04 838.88 60.10 o 3 3 0 3005.38 2993.02 106.70 o 4 3 0 1603.78 1832.47 63.60 o 5 3 0 3370.70 3044.18 103.20 o 6 3 0 4691.89 3145.28 428.90 o 7 3 0 10086.80 9247.84 204.64 o 8 3 0 11230.56 10153.82 225.14 o 9 3 0 5444.35 5472.70 148.05 o 10 3 0 2996.19 2928.55 101.79 o 11 3 0 997.55 900.90 82.00 o 12 3 0 273.22 281.90 74.46 o 13 3 0 913.45 1031.43 101.97 o 14 3 0 2161.64 2220.02 109.50 o 15 3 0 1885.84 2003.82 120.02 o 1 4 0 2960.08 746.20 37.14 o 2 4 0 28598.63 29450.36 668.93 o 3 4 0 1165.23 1222.58 66.05 o 4 4 0 2333.92 2369.82 100.22 o 5 4 0 1.31 7.88 41.87 o 6 4 0 598.41 670.86 79.54 o 7 4 0 502.21 508.97 62.02 o 8 4 0 2116.96 2032.73 100.39 o 9 4 0 565.20 497.76 108.98 o 10 4 0 192.19 352.16 97.06 o 11 4 0 1543.75 1580.52 108.45 o 12 4 0 3.26 103.37 101.97 o 13 4 0 1201.33 1385.69 127.72 o 14 4 0 521.96 706.60 107.93 o 15 4 0 943.75 1348.55 147.17 o 1 5 0 1855.92 1544.26 44.33 o 2 5 0 6987.97 6433.87 132.10 o 3 5 0 971.59 1050.18 50.28 o 4 5 0 10563.04 10475.85 287.69 o 5 5 0 442.01 483.74 55.36 o 6 5 0 4805.53 3727.13 128.25 o 7 5 0 1210.34 1131.82 72.71 o 8 5 0 1794.63 1644.47 89.70 o 9 5 0 3532.00 3422.45 129.30 o 10 5 0 16937.02 17074.06 415.41 o 11 5 0 355.01 306.26 101.09 o 12 5 0 1876.69 1796.20 112.13 o 13 5 0 28.94 11.39 94.44 o 14 5 0 269.31 350.41 108.45 o 15 5 0 1615.59 1942.67 136.31 o 0 6 0 14540.68 16044.56 414.53 o 1 6 0 17521.26 16359.22 286.81 o 2 6 0 17329.58 16600.31 347.78 o 3 6 0 4163.19 4540.43 108.28 o 4 6 0 34135.09 34093.81 682.60 o 5 6 0 1692.92 1473.12 74.99 o 6 6 0 1800.32 1541.63 88.65 o 7 6 0 2017.68 1889.41 84.97 o 8 6 0 377.16 271.74 76.21 o 9 6 0 739.44 426.80 89.88 o 10 6 0 272.19 129.13 89.35 o 11 6 0 1291.94 1277.24 110.55 o 12 6 0 1432.55 2274.86 164.52 o 13 6 0 407.90 364.08 91.63 o 14 6 0 393.43 286.46 111.08 o 15 6 0 18.74 -124.22 124.22 o 1 7 0 2306.25 2005.74 76.39 o 2 7 0 1387.94 1219.25 53.09 o 3 7 0 8261.94 7880.19 184.14 o 4 7 0 25772.36 24341.38 531.75 o 5 7 0 3834.97 3372.34 108.63 o 6 7 0 1306.88 1072.43 75.86 o 7 7 0 214.97 11.91 58.87 o 8 7 0 1250.74 1370.98 80.77 o 9 7 0 589.41 340.77 66.75 o 10 7 0 7361.32 7150.81 192.02 o 11 7 0 2491.59 2397.50 128.07 o 12 7 0 9463.29 9749.80 234.07 o 13 7 0 4197.83 4119.94 142.27 o 14 7 0 382.66 514.40 123.87 o 0 8 0 5705.81 5356.89 185.72 o 1 8 0 1109.83 944.18 50.46 o 2 8 0 10915.37 10462.88 186.42 o 3 8 0 8117.62 8032.44 211.30 o 4 8 0 22582.28 21803.71 587.29 o 5 8 0 10987.88 10448.87 310.64 o 6 8 0 2767.87 2903.32 150.33 o 7 8 0 1237.78 1019.87 61.32 o 8 8 0 2522.44 2317.43 109.50 o 9 8 0 726.23 615.49 95.31 o 10 8 0 1740.09 1782.71 103.90 o 11 8 0 117.62 89.18 87.95 o 12 8 0 1596.37 2150.81 128.95 o 13 8 0 378.23 551.19 110.90 o 14 8 0 1371.59 1191.39 113.53 o 1 9 0 121.43 152.60 59.39 o 2 9 0 8.98 -0.70 52.21 o 3 9 0 29.99 299.43 56.07 o 4 9 0 17499.40 17812.20 404.20 o 5 9 0 594.52 965.03 407.35 o 6 9 0 3130.36 3298.76 123.69 o 7 9 0 5397.23 5276.99 212.35 o 8 9 0 2319.93 2230.01 165.04 o 9 9 0 5406.14 4845.46 166.09 o 10 9 0 934.07 1142.69 114.41 o 11 9 0 557.42 777.21 120.02 o 12 9 0 8200.88 7795.74 183.97 o 13 9 0 46.31 130.18 95.31 o 14 9 0 105.58 35.92 139.81 o 0 10 0 2877.99 2613.53 114.06 o 1 10 0 22951.40 22811.32 420.67 o 2 10 0 10386.05 10971.33 226.72 o 3 10 0 9580.54 9359.09 231.10 o 4 10 0 20379.41 19690.22 417.86 o 5 10 0 1042.82 975.19 133.33 o 6 10 0 4626.59 4748.05 159.09 o 7 10 0 1387.95 1350.48 143.49 o 8 10 0 363.61 318.87 141.92 o 9 10 0 1534.59 1800.23 182.91 o 10 10 0 416.27 955.04 164.87 o 11 10 0 42.18 3.15 70.43 o 12 10 0 179.97 223.91 91.28 o 13 10 0 49.37 35.39 98.11 o 1 11 0 66.37 220.76 76.56 o 2 11 0 2.20 85.32 57.82 o 3 11 0 685.98 635.82 59.92 o 4 11 0 636.69 475.86 54.84 o 5 11 0 435.17 410.86 116.86 o 6 11 0 4134.84 5125.44 215.68 o 7 11 0 1733.07 1772.02 156.46 o 8 11 0 6709.05 6196.64 259.83 o 9 11 0 4504.62 4572.85 236.00 o 10 11 0 354.46 749.35 176.78 o 11 11 0 2340.29 2272.58 216.03 o 12 11 0 13.67 -235.83 248.62 o 13 11 0 231.46 448.52 213.40 o 0 12 0 68341.16 70872.28 1775.88 o 1 12 0 5780.62 5917.54 145.07 o 2 12 0 2203.29 2172.36 85.32 o 3 12 0 1549.36 1329.45 70.08 o 4 12 0 17688.64 17069.68 382.47 o 5 12 0 295.10 396.49 125.62 o 6 12 0 686.68 883.38 142.09 o 7 12 0 66.23 3.33 64.30 o 8 12 0 5880.41 5833.44 317.30 o 9 12 0 133.35 86.73 149.62 o 10 12 0 211.93 140.69 175.56 o 11 12 0 33.03 -238.45 238.45 o 12 12 0 275.96 151.90 193.08 o 1 13 0 300.27 502.66 83.92 o 2 13 0 1410.55 1702.11 84.97 o 3 13 0 0.88 51.69 68.68 o 4 13 0 9510.99 9603.15 234.77 o 5 13 0 7.32 272.27 163.47 o 6 13 0 587.79 698.19 156.46 o 7 13 0 1423.28 1329.28 89.18 o 8 13 0 17290.14 16913.22 514.75 o 9 13 0 5174.64 5318.34 265.96 o 10 13 0 976.00 708.35 343.93 o 11 13 0 271.86 490.57 245.99 o 0 14 0 14792.41 15597.79 444.85 o 1 14 0 4043.24 4505.57 130.18 o 2 14 0 58.06 36.62 70.96 o 3 14 0 2331.86 2420.98 97.41 o 4 14 0 2880.92 2822.02 107.75 o 5 14 0 908.42 711.33 171.35 o 6 14 0 203.14 -22.78 152.95 o 7 14 0 309.75 175.91 87.08 o 8 14 0 495.91 855.00 192.37 o 9 14 0 386.91 750.75 243.89 o 10 14 0 2457.00 2681.51 313.09 o 11 14 0 145.85 155.06 268.94 o 1 15 0 24.22 197.63 99.34 o 2 15 0 2274.22 2572.53 110.90 o 3 15 0 790.05 810.32 96.01 o 4 15 0 1236.69 1416.36 91.63 o 5 15 0 3326.25 3022.11 197.63 o 6 15 0 576.87 752.86 131.75 o 7 15 0 832.77 1100.81 115.46 o 8 15 0 6112.06 6087.49 364.78 o 9 15 0 1430.76 1386.05 277.00 o 10 15 0 943.62 222.16 250.02 o 0 16 0 14900.30 15470.59 452.90 o 1 16 0 2754.62 3504.62 143.14 o 2 16 0 4446.67 5198.15 157.16 o 3 16 0 2484.85 2310.08 108.98 o 4 16 0 152.40 54.49 85.32 o 5 16 0 2125.50 2125.23 196.40 o 6 16 0 1063.50 1165.29 171.35 o 7 16 0 48.79 151.55 111.61 o 8 16 0 855.82 1093.28 113.18 o 9 16 0 218.02 65.88 245.81 o 1 17 0 284.92 209.72 113.71 o 2 17 0 3177.48 3331.17 137.71 o 3 17 0 197.16 495.30 96.54 o 4 17 0 188.82 275.25 92.33 o 5 17 0 166.81 -218.66 229.69 o 6 17 0 3850.83 3766.55 225.49 o 7 17 0 1790.49 2099.65 155.23 o 8 17 0 4056.80 4320.73 220.93 o 0 18 0 1506.20 1532.52 170.47 o 1 18 0 2359.78 2799.95 141.74 o 2 18 0 4201.32 4671.14 163.12 o 3 18 0 54.46 51.16 102.67 o 4 18 0 1321.19 1119.21 112.48 o 5 18 0 210.95 289.96 180.99 o 6 18 0 1357.15 1277.94 201.14 o 1 19 0 24.69 78.49 126.15 o 2 19 0 735.48 992.54 149.45 o 3 19 0 473.18 262.63 150.50 o 4 19 0 203.57 -30.14 191.50 o -15 0 1 4219.84 4109.43 231.80 o -13 0 1 15.21 -75.69 134.21 o -11 0 1 1728.37 1506.06 131.05 o -9 0 1 18582.27 18388.45 527.19 o -8 0 0 2567.68 2459.88 129.48 o -6 0 0 223.59 -106.35 71.66 o -5 0 1 81.47 98.99 56.42 o -3 0 1 94.95 308.71 81.30 o 3 0 1 6885.36 5009.28 173.45 o 5 0 1 120.59 -2.63 59.22 o 6 0 -2 83.27 122.47 117.21 o 7 0 1 44642.10 45884.74 1418.11 o 8 0 -2 17829.34 15425.73 530.35 o 9 0 1 26878.76 26379.19 692.41 o 11 0 1 164.04 101.79 96.54 o 13 0 1 2517.00 2799.42 151.20 o 15 0 1 2232.88 2805.38 179.41 o -15 1 1 255.59 230.22 119.84 o -14 1 1 136.45 201.31 109.85 o -13 1 1 783.37 878.65 105.82 o -12 1 1 4.17 -86.90 86.90 o -11 1 1 10.91 61.32 90.06 o -10 1 1 9025.22 9392.38 207.27 o -9 1 1 28957.38 28728.69 532.10 o -8 1 1 38233.67 39149.70 785.79 o -7 1 1 44473.74 45817.64 818.56 o -6 1 1 45949.80 48310.28 857.63 o -5 1 1 3117.13 2965.17 80.77 o -4 1 1 2094.84 2395.75 71.66 o 4 1 1 8470.11 8687.01 206.74 o 5 1 1 200.64 241.61 53.79 o 6 1 1 1295.74 1355.56 91.11 o 7 1 1 8880.40 8921.43 236.18 o 8 1 1 2472.84 2444.98 121.77 o 9 1 1 13938.53 13592.92 298.90 o 10 1 1 1.34 -69.21 69.21 o 11 1 1 2201.58 2326.02 86.20 o 12 1 1 1067.55 1201.03 83.22 o 13 1 1 258.48 293.64 85.85 o 14 1 1 1696.18 2033.78 108.80 o 15 1 1 2634.97 2766.13 129.13 o -15 2 1 2235.15 2728.11 139.46 o -14 2 1 8210.47 8938.60 226.36 o -13 2 1 487.01 531.40 99.87 o -12 2 1 1534.14 1624.15 103.37 o -11 2 1 5773.68 5934.01 156.28 o -10 2 1 7193.44 6992.77 166.80 o -9 2 1 23775.26 23502.50 441.34 o -8 2 1 4007.54 3402.30 119.66 o -7 2 1 12267.59 11395.32 225.66 o -6 2 1 952.76 43.63 77.27 o -5 2 1 9518.99 9136.76 173.63 o -4 2 1 1397.38 1587.18 53.44 o -3 2 1 2293.29 1385.34 80.24 o 3 2 1 2573.72 2614.58 82.87 o 4 2 1 5960.90 5913.69 156.98 o 5 2 1 37.27 -0.18 39.07 o 6 2 1 36045.93 33765.47 681.55 o 7 2 1 15931.02 14636.61 308.89 o 8 2 1 3528.25 3590.82 124.92 o 9 2 1 21252.88 20131.04 384.75 o 10 2 1 5042.07 4813.58 131.05 o 11 2 1 194.66 17.70 68.86 o 12 2 1 924.26 991.48 90.23 o 13 2 1 802.83 1023.55 93.73 o 14 2 1 988.11 1218.90 97.76 o 15 2 1 111.68 43.10 105.12 o -15 3 1 1657.22 1838.95 123.87 o -14 3 1 974.41 1020.92 119.66 o -13 3 1 3284.09 3434.54 134.56 o -12 3 1 65.03 -24.53 86.38 o -11 3 1 439.68 441.34 83.92 o -10 3 1 5348.75 5559.60 144.02 o -9 3 1 1992.96 1730.32 100.04 o -8 3 1 5336.63 5103.02 129.30 o -7 3 1 4584.41 4332.82 107.58 o -6 3 1 35375.41 34856.30 690.66 o -5 3 1 12369.27 12831.83 248.79 o -4 3 1 24495.72 23956.81 447.65 o -3 3 1 908.90 1292.14 51.51 o 2 3 1 100.42 22.08 82.52 o 3 3 1 256.73 352.51 33.99 o 4 3 1 49490.66 49356.08 1134.98 o 5 3 1 9.50 -53.61 53.61 o 6 3 1 9650.01 9283.40 254.40 o 7 3 1 2101.33 2058.48 83.22 o 8 3 1 6011.05 5870.06 135.96 o 9 3 1 5210.95 5074.63 126.15 o 10 3 1 3974.44 3834.01 113.53 o 11 3 1 3614.11 3766.55 110.03 o 12 3 1 516.91 457.11 72.01 o 13 3 1 1239.09 1683.02 97.59 o 14 3 1 4294.82 4689.01 144.89 o 15 3 1 327.87 414.89 118.09 o -15 4 1 2023.49 2122.43 149.80 o -14 4 1 6651.95 6662.16 202.54 o -13 4 1 4217.53 4656.24 179.41 o -12 4 1 2840.99 2845.15 118.26 o -11 4 1 130.33 231.62 76.56 o -10 4 1 4817.66 4833.03 131.23 o -9 4 1 1913.88 1641.14 75.16 o -8 4 1 5060.14 4871.40 124.05 o -7 4 1 2314.13 2224.58 79.19 o -6 4 1 95.83 34.52 30.31 o -5 4 1 2248.34 2068.47 65.00 o -4 4 1 2941.54 3146.33 91.81 o -3 4 1 605.10 684.35 43.10 o -2 4 1 5232.62 6041.59 182.39 o -1 4 1 1423.22 563.46 52.91 o 0 4 1 647.37 670.86 82.70 o 1 4 1 5533.94 4672.71 158.74 o 2 4 1 17616.17 17163.42 446.42 o 3 4 1 55.59 323.08 52.56 o 4 4 1 7953.36 7753.51 200.08 o 5 4 1 6088.46 5478.48 153.48 o 6 4 1 7893.53 6951.08 165.39 o 7 4 1 135.02 -6.83 47.13 o 8 4 1 11314.11 10655.61 240.73 o 9 4 1 699.17 696.26 76.21 o 10 4 1 84.62 13.67 66.58 o 11 4 1 84.48 -35.04 82.52 o 12 4 1 6026.46 6365.89 162.77 o 13 4 1 1607.04 1688.62 108.10 o 14 4 1 260.49 298.20 111.43 o 15 4 1 206.87 135.78 119.66 o -15 5 1 255.56 469.90 134.56 o -14 5 1 78.05 132.63 116.16 o -13 5 1 1611.98 1735.40 134.91 o -12 5 1 123.58 122.99 98.11 o -11 5 1 270.03 119.49 100.22 o -10 5 1 401.93 544.01 109.50 o -9 5 1 750.97 508.79 78.84 o -8 5 1 8769.43 8669.66 229.69 o -7 5 1 726.53 887.41 82.87 o -6 5 1 12218.71 11786.03 282.08 o -5 5 1 4707.95 4673.59 112.48 o -4 5 1 68.25 28.38 66.75 o -3 5 1 1004.61 1091.70 67.28 o -2 5 1 8503.05 8784.60 184.84 o -1 5 1 13072.54 8563.49 187.64 o 0 5 1 33069.16 32034.63 566.09 o 1 5 1 19288.31 17668.36 294.52 o 2 5 1 3245.15 3559.99 135.26 o 3 5 1 6466.30 6061.74 157.33 o 4 5 1 484.79 180.81 93.03 o 5 5 1 4658.75 3906.37 116.86 o 6 5 1 1489.52 751.63 66.23 o 7 5 1 6098.84 5386.32 141.04 o 8 5 1 2654.21 2729.17 114.23 o 9 5 1 165.11 100.04 77.44 o 10 5 1 1864.35 1874.17 89.70 o 11 5 1 314.31 302.93 86.20 o 12 5 1 49.96 152.95 102.67 o 13 5 1 1172.97 1386.05 143.32 o 14 5 1 1643.08 1485.74 115.28 o 15 5 1 172.36 166.80 118.61 o -15 6 1 193.93 228.29 143.14 o -14 6 1 627.26 463.77 124.57 o -13 6 1 1380.68 1546.18 124.92 o -12 6 1 1642.30 1519.90 120.89 o -11 6 1 1647.55 1619.42 112.48 o -10 6 1 3.62 196.40 91.28 o -9 6 1 6840.21 6880.99 202.89 o -8 6 1 1830.07 1662.34 93.73 o -7 6 1 5670.94 5416.11 159.96 o -6 6 1 357.10 208.84 55.19 o -5 6 1 8941.83 8648.81 191.15 o -4 6 1 69.29 286.28 59.22 o -3 6 1 18331.34 17811.67 356.19 o -2 6 1 139.48 15.24 39.77 o -1 6 1 6090.06 6335.76 148.22 o 0 6 1 4614.11 4605.78 102.14 o 1 6 1 2977.11 1933.21 67.10 o 2 6 1 735.39 754.26 39.60 o 3 6 1 2992.89 2928.20 118.26 o 4 6 1 5100.12 5360.74 158.21 o 5 6 1 217.30 261.76 90.58 o 6 6 1 1963.80 1540.40 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