#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/24/2202408.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_2202408_Fobs loop_ _publ_author_name 'Hosaini Sadr, Moayad' 'Razmi, Habib' 'Brooks, Neil R.' 'Clegg, William' _publ_section_title ; Bis(tetraethylammonium) \m-tetrathiomolybdato(VI)-bis[chlorocopper(I)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1134 _journal_page_last m1136 _journal_volume 59 _journal_year 2003 _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 93.175 _cell_angle_gamma 90.000 _cell_length_a 7.5052 _cell_length_b 13.2537 _cell_length_c 27.9439 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file bt6381Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mhs2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.82 _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 2 0 0 427.77 586.41 60.26 o 4 0 0 7105.11 7188.94 228.13 o 6 0 0 13399.08 12111.12 654.04 o 8 0 0 304.01 451.54 196.70 o 1 1 0 28747.26 29243.12 431.29 o 2 1 0 15880.09 16803.59 314.85 o 3 1 0 2729.18 2776.67 99.58 o 4 1 0 331.32 358.85 63.27 o 5 1 0 551.95 494.12 142.77 o 6 1 0 13561.95 13452.23 274.55 o 7 1 0 935.34 1100.63 116.48 o 8 1 0 1804.10 1844.11 279.45 o 0 2 0 6532.37 6331.72 122.12 o 1 2 0 444.59 533.95 29.88 o 2 2 0 31485.43 31856.82 482.11 o 3 2 0 1150.25 1493.90 164.83 o 4 2 0 27632.27 26365.12 488.19 o 5 2 0 9355.73 8838.37 197.26 o 6 2 0 408.60 374.90 76.96 o 7 2 0 1111.53 1130.59 120.69 o 8 2 0 672.18 496.06 212.69 o 1 3 0 976.33 1030.33 40.99 o 2 3 0 481.26 746.95 60.04 o 3 3 0 1032.83 1070.56 63.13 o 4 3 0 3704.29 3587.37 112.30 o 5 3 0 2638.57 2663.74 172.25 o 6 3 0 13.41 -61.79 73.32 o 7 3 0 89.05 -18.56 109.76 o 8 3 0 1152.99 1259.18 292.78 o 0 4 0 2051.32 2058.65 69.86 o 1 4 0 1224.68 1210.20 38.75 o 2 4 0 17899.85 17635.31 295.69 o 3 4 0 72.77 19.93 43.01 o 4 4 0 10133.97 10139.07 209.88 o 5 4 0 3881.18 3933.74 135.67 o 6 4 0 23.87 38.98 88.32 o 7 4 0 1908.79 2119.85 209.40 o 8 4 0 362.32 92.47 291.36 o 1 5 0 7077.43 6648.78 110.58 o 2 5 0 733.04 811.20 49.63 o 3 5 0 1212.50 1399.39 76.92 o 4 5 0 278.60 332.31 62.16 o 5 5 0 57.93 -23.44 71.95 o 6 5 0 6492.34 6369.29 238.31 o 7 5 0 1371.22 1416.90 202.09 o 8 5 0 720.01 332.90 326.32 o 0 6 0 143066.44 140393.48 2373.01 o 1 6 0 1795.54 1691.96 54.42 o 2 6 0 1482.63 1492.76 62.79 o 3 6 0 5055.21 5085.29 137.86 o 4 6 0 1025.43 1055.81 81.69 o 5 6 0 248.76 191.84 94.48 o 6 6 0 6726.80 6714.56 253.69 o 7 6 0 906.79 1035.56 212.27 o 8 6 0 595.27 633.55 156.07 o 1 7 0 41630.30 40287.29 514.61 o 2 7 0 1247.61 1285.23 65.70 o 3 7 0 8218.57 8275.00 166.11 o 4 7 0 476.30 536.64 64.29 o 5 7 0 1790.73 1838.04 146.68 o 6 7 0 1793.36 2062.65 178.11 o 7 7 0 74.55 102.75 108.70 o 0 8 0 4305.97 4314.57 143.72 o 1 8 0 2219.21 2291.69 76.07 o 2 8 0 35397.17 34249.41 498.00 o 3 8 0 1895.41 1993.69 103.25 o 4 8 0 5118.07 5023.95 168.05 o 5 8 0 65.62 153.85 78.70 o 6 8 0 34.83 39.97 90.44 o 7 8 0 2582.04 2583.51 328.39 o 1 9 0 2813.53 2928.64 90.46 o 2 9 0 39.56 -20.39 51.43 o 3 9 0 2532.67 2660.50 124.79 o 4 9 0 10397.27 10102.06 252.49 o 5 9 0 3870.13 3866.70 177.25 o 6 9 0 10.42 103.96 109.83 o 7 9 0 556.80 551.45 185.54 o 0 10 0 468.29 588.51 112.68 o 1 10 0 3.29 -50.17 50.17 o 2 10 0 10887.19 10520.67 244.57 o 3 10 0 259.79 149.75 77.71 o 4 10 0 2104.64 2382.67 170.94 o 5 10 0 1649.60 1996.96 172.40 o 6 10 0 756.87 690.52 144.47 o 1 11 0 703.44 741.14 76.97 o 2 11 0 211.58 179.12 109.95 o 3 11 0 369.08 230.02 139.62 o 4 11 0 906.51 1060.92 112.99 o 5 11 0 66.62 -7.33 103.27 o 6 11 0 3594.70 3780.60 226.52 o 0 12 0 6632.83 6621.12 265.02 o 1 12 0 944.96 937.86 100.98 o 2 12 0 98.40 10.19 102.59 o 3 12 0 439.21 456.70 107.48 o 4 12 0 12.65 -82.47 86.03 o 5 12 0 141.93 -45.78 96.76 o 1 13 0 5401.86 5407.51 216.31 o 2 13 0 2032.67 1984.30 149.24 o 3 13 0 1100.94 1231.00 139.60 o 4 13 0 789.89 556.00 139.28 o 5 13 0 935.99 736.55 138.63 o 0 14 0 4862.40 5000.38 409.70 o 1 14 0 1907.53 2173.05 228.00 o 2 14 0 6071.23 5680.49 255.35 o 3 14 0 853.82 1107.76 155.26 o 4 14 0 7.21 134.42 137.70 o 1 15 0 4407.37 4395.43 483.67 o 2 15 0 13.75 60.33 153.60 o -7 0 1 1625.64 2288.13 226.48 o -5 0 1 3083.67 2942.66 222.40 o -3 0 1 16315.10 16239.92 391.50 o -1 0 1 18474.85 19637.39 418.30 o 1 0 1 58289.76 58739.09 1206.61 o 3 0 1 814.88 966.79 80.20 o 5 0 1 7281.43 7099.36 246.15 o 7 0 1 19968.39 19490.25 724.42 o -8 1 1 1460.63 1253.39 199.99 o -7 1 1 7725.56 8048.96 230.07 o -6 1 1 989.10 1057.57 98.78 o -5 1 1 11416.67 10577.77 260.96 o -4 1 1 577.03 562.00 73.57 o -3 1 1 20.41 22.84 36.57 o -2 1 1 1811.90 1938.06 61.74 o -1 1 1 11873.17 12704.65 196.90 o 0 1 1 228.23 220.02 27.96 o 1 1 1 11171.78 11549.45 180.21 o 2 1 1 401.57 488.60 58.80 o 3 1 1 373.36 385.73 44.40 o 4 1 1 9968.01 9655.75 191.55 o 5 1 1 2188.44 1968.81 96.46 o 6 1 1 1507.18 1460.63 95.65 o 7 1 1 1612.38 2005.66 162.08 o 8 1 1 3373.46 3786.31 225.84 o -8 2 1 2578.90 2857.85 325.85 o -7 2 1 1554.87 1714.21 142.40 o -6 2 1 1173.59 1230.62 95.88 o -5 2 1 846.40 910.21 82.03 o -4 2 1 26782.36 26566.46 434.72 o -3 2 1 81.83 102.19 40.15 o -2 2 1 17231.03 16883.42 270.67 o -1 2 1 6820.25 6954.67 119.55 o 0 2 1 5107.15 5048.18 78.55 o 1 2 1 11639.83 12288.99 265.90 o 2 2 1 2450.16 2329.51 66.89 o 3 2 1 26021.18 26748.88 488.15 o 4 2 1 200.65 194.57 51.21 o 5 2 1 8624.45 8288.68 189.44 o 6 2 1 2568.44 2535.73 117.69 o 7 2 1 250.29 226.37 104.14 o 8 2 1 470.17 454.12 218.33 o -8 3 1 378.66 -13.95 256.73 o -7 3 1 1316.11 1411.95 378.59 o -6 3 1 1273.71 1467.46 105.78 o -5 3 1 281.41 375.13 69.33 o -4 3 1 244.02 225.34 100.00 o -3 3 1 78990.00 77590.70 1144.60 o -2 3 1 872.20 950.72 51.59 o -1 3 1 458.51 577.94 30.23 o 0 3 1 128.13 160.82 18.62 o 1 3 1 1057.90 1223.61 44.79 o 2 3 1 55.43 32.43 36.44 o 3 3 1 16491.72 16585.42 282.03 o 4 3 1 504.52 655.35 83.13 o 5 3 1 17.11 10.60 64.01 o 6 3 1 178.51 136.38 80.43 o 7 3 1 4599.08 4695.91 196.72 o 8 3 1 125.58 266.44 210.49 o -8 4 1 199.39 61.91 306.72 o -7 4 1 997.33 1255.26 192.18 o -6 4 1 1701.34 1807.38 123.35 o -5 4 1 1.50 -69.94 69.94 o -4 4 1 27866.40 26780.56 445.92 o -3 4 1 2693.07 2620.85 93.63 o -2 4 1 30059.80 30474.48 471.72 o -1 4 1 2698.58 2638.52 58.81 o 0 4 1 3715.59 3829.82 73.75 o 1 4 1 59.58 58.28 24.23 o 2 4 1 86.53 90.99 39.11 o 3 4 1 15747.14 15567.18 272.88 o 4 4 1 623.27 690.28 88.64 o 5 4 1 3905.01 3879.76 136.18 o 6 4 1 46.84 31.66 84.15 o 7 4 1 468.03 534.09 173.26 o 8 4 1 70.20 -242.15 242.15 o -8 5 1 3.00 74.67 123.30 o -7 5 1 1202.08 955.67 202.00 o -6 5 1 237.61 255.04 117.34 o -5 5 1 8962.20 8504.38 231.92 o -4 5 1 5242.35 4999.80 140.59 o -3 5 1 2977.83 3025.46 98.93 o -2 5 1 1298.44 1371.37 59.56 o -1 5 1 2777.46 2503.46 83.41 o 0 5 1 949.06 968.25 43.26 o 1 5 1 11810.87 10998.87 173.71 o 2 5 1 63.73 54.41 32.64 o 3 5 1 5345.69 5232.18 149.17 o 4 5 1 4107.89 4136.86 126.68 o 5 5 1 218.06 271.34 81.00 o 6 5 1 92.97 17.35 94.13 o 7 5 1 783.49 747.29 191.99 o 8 5 1 1775.40 1220.79 374.75 o -8 6 1 23.37 234.91 132.58 o -7 6 1 307.63 420.77 115.98 o -6 6 1 1216.20 1320.76 148.20 o -5 6 1 8.59 -79.64 93.75 o -4 6 1 1121.45 1157.46 81.70 o -3 6 1 536.03 595.24 46.09 o -2 6 1 8985.52 9023.69 161.29 o -1 6 1 12496.63 12103.92 196.03 o 0 6 1 1680.25 1710.42 80.03 o 1 6 1 20207.64 19344.40 282.92 o 2 6 1 2439.82 2661.01 121.31 o 3 6 1 38.13 -28.26 44.46 o 4 6 1 2262.75 2335.88 108.19 o 5 6 1 185.66 180.82 95.74 o 6 6 1 1005.25 912.94 147.53 o 7 6 1 7701.17 7639.43 531.24 o 8 6 1 877.61 995.09 384.93 o -7 7 1 2558.76 2579.01 177.59 o -6 7 1 38.85 19.46 75.09 o -5 7 1 5001.81 4980.81 171.18 o -4 7 1 7545.11 7480.75 197.21 o -3 7 1 5371.70 5130.84 123.81 o -2 7 1 31.67 6.37 37.72 o -1 7 1 14286.22 13646.04 203.28 o 0 7 1 9790.40 9254.90 205.79 o 1 7 1 1390.78 1339.18 54.92 o 2 7 1 7463.72 7369.18 166.15 o 3 7 1 84.73 106.44 52.46 o 4 7 1 4415.78 4592.02 140.39 o 5 7 1 10.67 -5.68 91.04 o 6 7 1 1346.99 1401.44 207.93 o 7 7 1 3.59 156.38 188.51 o -7 8 1 19.02 136.49 181.68 o -6 8 1 0.35 -83.47 83.47 o -5 8 1 7.74 -67.97 67.97 o -4 8 1 4235.61 4381.07 159.98 o -3 8 1 240.78 205.80 56.05 o -2 8 1 3448.42 3559.01 103.17 o -1 8 1 33.15 28.27 41.38 o 0 8 1 89.92 119.45 43.99 o 1 8 1 4539.53 4845.47 104.91 o 2 8 1 211.55 217.56 48.80 o 3 8 1 19735.83 20175.92 326.84 o 4 8 1 3264.79 3076.24 192.05 o 5 8 1 6090.99 5895.04 266.64 o 6 8 1 286.51 392.11 179.62 o 7 8 1 43.68 279.47 116.24 o -7 9 1 1617.77 1369.99 229.12 o -6 9 1 409.12 167.51 105.55 o -5 9 1 1205.09 1298.44 168.94 o -4 9 1 1099.89 1068.63 112.65 o -3 9 1 45579.93 42746.04 715.17 o -2 9 1 1097.40 1172.05 89.96 o -1 9 1 88.76 38.77 46.89 o 0 9 1 1222.67 1294.22 70.25 o 1 9 1 2741.86 2696.40 112.29 o 2 9 1 302.90 374.88 91.91 o 3 9 1 11915.11 11666.32 224.07 o 4 9 1 183.83 142.27 79.54 o 5 9 1 165.28 47.26 78.31 o 6 9 1 653.68 425.26 118.75 o 7 9 1 96.69 -116.08 116.08 o -6 10 1 1020.70 1185.17 144.25 o -5 10 1 2482.07 2551.60 156.07 o -4 10 1 6184.87 6479.43 234.62 o -3 10 1 3552.95 3746.68 150.71 o -2 10 1 7698.13 7295.80 193.99 o -1 10 1 3029.97 3158.37 112.96 o 0 10 1 1181.91 1267.33 73.89 o 1 10 1 146.06 143.58 61.41 o 2 10 1 2120.75 2047.01 101.30 o 3 10 1 7420.25 7840.43 242.63 o 4 10 1 169.84 142.57 81.09 o 5 10 1 2794.36 2756.52 171.64 o 6 10 1 95.58 158.06 157.10 o -6 11 1 525.86 567.77 185.65 o -5 11 1 8071.78 8211.50 253.84 o -4 11 1 5.90 -95.92 95.92 o -3 11 1 534.23 580.14 90.02 o -2 11 1 851.10 971.59 140.99 o -1 11 1 4394.95 4523.85 136.62 o 0 11 1 331.80 366.19 65.99 o 1 11 1 6475.23 6185.64 160.21 o 2 11 1 4214.26 3954.90 154.69 o 3 11 1 8.44 -74.65 79.38 o 4 11 1 964.05 1115.31 116.05 o 5 11 1 458.59 296.76 99.05 o 6 11 1 1169.36 1315.08 161.85 o -5 12 1 2.58 -85.65 102.04 o -4 12 1 1019.56 1022.84 218.64 o -3 12 1 374.48 446.32 104.24 o -2 12 1 2464.20 2500.83 141.63 o -1 12 1 414.77 485.22 86.08 o 0 12 1 1459.20 1585.16 105.19 o 1 12 1 1975.89 2215.11 128.83 o 2 12 1 3827.40 3821.56 163.17 o 3 12 1 34.61 113.26 97.53 o 4 12 1 664.21 650.58 113.72 o 5 12 1 1094.61 981.37 127.40 o -5 13 1 128.38 91.36 117.71 o -4 13 1 225.50 153.75 114.10 o -3 13 1 366.28 425.95 116.37 o -2 13 1 662.79 615.35 111.27 o -1 13 1 3401.09 3644.98 212.68 o 0 13 1 424.04 486.68 107.21 o 1 13 1 58.26 -74.06 103.71 o 2 13 1 1705.59 1819.62 145.43 o 3 13 1 111.37 71.95 110.71 o 4 13 1 337.12 256.33 125.27 o 5 13 1 17.67 84.34 118.99 o -4 14 1 79.64 201.53 138.19 o -3 14 1 612.54 690.41 234.89 o -2 14 1 278.48 120.98 135.61 o -1 14 1 287.08 177.36 115.97 o 0 14 1 3.60 2.10 152.77 o 1 14 1 1910.96 2150.42 224.12 o 2 14 1 1287.79 1580.91 230.16 o 3 14 1 1477.64 1775.37 166.01 o 4 14 1 901.04 952.10 163.59 o -2 15 1 3560.55 3541.92 402.43 o -1 15 1 62.99 44.42 165.92 o 0 15 1 1039.22 1011.29 209.51 o 1 15 1 655.68 478.41 189.61 o 2 15 1 22.04 -84.27 180.02 o -8 0 2 4204.91 4196.18 330.70 o -6 0 2 27807.60 26261.30 654.74 o -4 0 2 2815.42 3195.99 188.86 o -2 0 2 22837.65 23097.16 568.31 o 2 0 2 486.59 612.95 52.47 o 4 0 2 437.50 460.43 69.51 o 6 0 2 8074.33 8227.52 416.75 o 8 0 2 12.40 -107.83 199.21 o -8 1 2 57.33 13.79 163.47 o -7 1 2 4783.30 4942.82 165.70 o -6 1 2 1875.18 2135.16 114.33 o -5 1 2 3952.21 3891.34 130.87 o -4 1 2 4372.19 4604.09 127.89 o -3 1 2 209.23 120.18 71.51 o -2 1 2 5670.45 5634.22 113.51 o -1 1 2 5662.32 5825.39 81.83 o 0 1 2 65129.62 62806.27 927.50 o 1 1 2 574.11 501.76 31.03 o 2 1 2 6702.07 6531.59 120.99 o 3 1 2 3656.62 3879.99 99.77 o 4 1 2 8932.06 8428.78 174.54 o 5 1 2 10126.41 9956.24 207.42 o 6 1 2 5037.46 5196.79 147.74 o 7 1 2 4834.98 4965.58 324.59 o 8 1 2 3230.06 3224.57 226.50 o -8 2 2 3439.28 3434.94 364.09 o -7 2 2 1927.79 2111.81 159.94 o -6 2 2 1324.65 1432.38 100.29 o -5 2 2 1824.78 1951.71 98.23 o -4 2 2 4501.37 4954.15 128.23 o -3 2 2 6308.77 6710.89 139.56 o -2 2 2 13586.95 13578.63 224.22 o -1 2 2 16096.19 15703.73 221.40 o 0 2 2 6214.63 6097.81 93.01 o 1 2 2 16767.91 16256.35 252.46 o 2 2 2 8110.71 8082.13 146.45 o 3 2 2 5942.00 6169.00 132.23 o 4 2 2 3962.65 4291.90 126.75 o 5 2 2 1823.06 1842.58 96.46 o 6 2 2 362.87 376.29 80.65 o 7 2 2 1652.29 1658.68 399.67 o 8 2 2 3542.19 3575.68 331.49 o -8 3 2 193.32 262.68 289.64 o -7 3 2 3.79 -106.28 106.28 o -6 3 2 2561.77 2523.16 122.74 o -5 3 2 224.91 177.23 63.84 o -4 3 2 37231.35 34940.71 556.91 o -3 3 2 4858.88 4768.12 115.17 o -2 3 2 1056.50 797.21 39.79 o -1 3 2 8180.28 8398.04 131.25 o 0 3 2 106.53 229.81 25.64 o 1 3 2 645.91 693.22 39.79 o 2 3 2 1840.56 1710.52 65.59 o 3 3 2 169.88 335.51 112.14 o 4 3 2 40955.00 40082.70 628.05 o 5 3 2 2987.18 3106.07 119.12 o 6 3 2 1204.89 1293.91 107.85 o 7 3 2 78.60 43.05 250.69 o 8 3 2 11.04 62.07 186.20 o -8 4 2 1168.07 1258.55 164.35 o -7 4 2 163.43 130.33 135.98 o -6 4 2 3226.10 3175.34 181.58 o -5 4 2 2581.77 2645.04 119.38 o -4 4 2 3700.85 3564.35 116.35 o -3 4 2 4379.26 4316.35 111.76 o -2 4 2 1174.84 1399.67 65.03 o -1 4 2 5153.84 5673.96 92.17 o 0 4 2 8228.01 8504.73 136.41 o 1 4 2 268.67 482.80 34.07 o 2 4 2 332.20 386.48 46.79 o 3 4 2 12417.16 12288.03 309.97 o 4 4 2 3931.24 4091.12 125.16 o 5 4 2 8300.28 8206.86 197.90 o 6 4 2 469.97 422.55 108.04 o 7 4 2 2569.44 2710.37 334.31 o 8 4 2 1506.24 1143.20 293.87 o -8 5 2 338.42 258.45 119.63 o -7 5 2 3241.34 3329.24 168.84 o -6 5 2 2307.30 2444.49 174.73 o -5 5 2 2841.79 2890.57 128.74 o -4 5 2 4.98 -54.22 54.22 o -3 5 2 7656.17 7319.11 205.78 o -2 5 2 4725.82 4854.83 100.64 o -1 5 2 8439.45 8901.78 135.65 o 0 5 2 25817.06 24639.26 318.15 o 1 5 2 1697.29 1937.08 58.22 o 2 5 2 1042.07 1074.98 57.76 o 3 5 2 809.15 860.25 74.63 o 4 5 2 378.43 411.30 61.51 o 5 5 2 2480.83 2569.99 126.13 o 6 5 2 1865.62 1928.93 145.88 o 7 5 2 530.01 394.49 290.11 o 8 5 2 94.18 236.20 293.09 o -8 6 2 387.86 541.00 145.45 o -7 6 2 1239.10 1198.44 202.57 o -6 6 2 6747.27 6874.01 302.64 o -5 6 2 5552.26 5138.34 168.86 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