#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201262.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_2201262_Fobs loop_ _publ_author_name 'Clegg, William' 'Beheshti, Azizolla' 'Sadr, Moayad Hosaini' _publ_section_title ; Bis(tetraethylammonium) bis[cyanocuprate(I)]tetrathiomolybdate(VI) hydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m349 _journal_page_last m351 _journal_volume 58 _journal_year 2002 _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 99.592 _cell_angle_gamma 90.000 _cell_length_a 14.1202 _cell_length_b 7.1989 _cell_length_c 29.3581 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7420 _[local]_cod_data_source_file bt6150Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab16 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 351.07 _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 9432.29 9723.65 289.83 o 4 0 0 3803.60 3799.16 47.90 o 6 0 0 18161.07 16885.60 126.89 o 8 0 0 5568.11 5431.16 97.27 o 10 0 0 1798.20 1707.64 80.03 o 12 0 0 3720.41 3696.81 72.07 o 14 0 0 1263.64 1195.56 62.41 o 16 0 0 146.36 193.47 33.39 o 18 0 0 1563.53 1646.39 88.22 o 1 1 0 8906.21 9779.21 72.91 o 2 1 0 4036.13 4252.12 63.99 o 3 1 0 93.85 131.72 7.53 o 4 1 0 1461.14 1505.06 23.67 o 5 1 0 18513.36 19124.44 224.05 o 6 1 0 25956.40 25518.83 410.38 o 7 1 0 376.31 296.34 13.06 o 8 1 0 970.38 985.49 19.97 o 9 1 0 29.03 56.07 7.10 o 10 1 0 5647.59 5715.12 50.24 o 11 1 0 211.73 253.40 18.36 o 12 1 0 7076.44 6917.34 85.95 o 13 1 0 848.58 858.33 26.47 o 14 1 0 6.93 24.24 12.01 o 15 1 0 562.71 583.61 26.47 o 17 1 0 93.35 120.77 33.98 o 18 1 0 30.24 26.17 31.26 o 0 2 0 5802.07 5575.30 59.29 o 1 2 0 2658.01 3007.28 38.66 o 2 2 0 34195.12 35816.32 392.71 o 3 2 0 1121.28 1063.98 18.01 o 4 2 0 1634.38 1461.51 25.33 o 5 2 0 1472.68 1364.84 19.32 o 6 2 0 895.83 973.74 19.31 o 7 2 0 9369.35 9173.44 93.55 o 8 2 0 0.78 16.75 7.25 o 9 2 0 8149.72 7722.45 71.41 o 10 2 0 763.11 784.20 25.59 o 11 2 0 8608.88 8498.44 101.05 o 12 2 0 3784.18 3659.24 56.70 o 13 2 0 2355.26 2338.94 92.83 o 14 2 0 2857.17 2757.44 77.04 o 15 2 0 150.32 203.23 25.39 o 16 2 0 811.28 857.45 49.02 o 17 2 0 120.92 110.47 34.34 o 1 3 0 1057.98 1025.95 20.65 o 2 3 0 12727.97 13182.45 147.60 o 3 3 0 876.66 830.13 15.69 o 4 3 0 7061.59 7431.02 94.60 o 5 3 0 325.26 348.03 12.11 o 6 3 0 3950.69 3929.32 39.16 o 7 3 0 119.90 149.23 8.96 o 8 3 0 21521.73 21299.98 216.08 o 9 3 0 3328.41 3440.85 64.19 o 10 3 0 9255.08 9214.09 97.78 o 11 3 0 45.10 40.50 11.13 o 12 3 0 390.84 360.78 21.23 o 13 3 0 577.18 599.92 26.03 o 14 3 0 932.48 887.69 40.89 o 15 3 0 20.68 -3.38 32.03 o 16 3 0 350.09 360.85 31.31 o 17 3 0 36.01 23.92 31.73 o 0 4 0 115.63 181.30 17.39 o 1 4 0 8465.24 8798.96 92.65 o 2 4 0 21093.04 21251.71 353.89 o 3 4 0 10312.89 10101.92 107.77 o 4 4 0 14765.05 14964.75 172.86 o 5 4 0 1332.08 1295.22 26.68 o 6 4 0 1429.21 1514.68 32.30 o 7 4 0 1467.32 1409.86 27.77 o 8 4 0 123.82 109.19 12.63 o 9 4 0 1894.38 1782.16 37.04 o 10 4 0 1599.18 1598.73 49.65 o 11 4 0 1636.84 1564.18 35.40 o 12 4 0 87.38 95.98 12.92 o 13 4 0 967.13 1028.10 35.05 o 14 4 0 794.79 724.45 38.80 o 15 4 0 43.38 36.16 20.04 o 16 4 0 211.26 211.18 28.18 o 1 5 0 6337.59 6081.92 106.81 o 2 5 0 193.33 225.79 13.15 o 3 5 0 539.02 512.52 19.39 o 4 5 0 4273.24 4284.20 57.43 o 5 5 0 1061.96 1064.52 22.93 o 6 5 0 2.78 -2.32 11.48 o 7 5 0 1452.15 1498.46 35.28 o 8 5 0 1865.81 1812.38 37.19 o 9 5 0 189.64 234.34 18.35 o 10 5 0 3392.05 3301.63 65.89 o 11 5 0 1278.78 1343.41 40.95 o 12 5 0 1735.20 1783.88 43.31 o 13 5 0 410.51 457.44 48.60 o 14 5 0 465.51 510.41 67.67 o 15 5 0 461.60 461.48 35.79 o 0 6 0 23446.76 23082.86 172.08 o 1 6 0 1526.43 1446.84 38.27 o 2 6 0 3672.80 3676.38 86.50 o 3 6 0 802.15 824.79 24.93 o 4 6 0 68.48 95.88 16.16 o 5 6 0 17.63 9.14 12.29 o 6 6 0 2668.04 2596.56 64.02 o 7 6 0 606.00 678.45 28.64 o 8 6 0 569.74 617.86 24.26 o 9 6 0 507.68 524.79 28.57 o 10 6 0 2.36 5.55 10.85 o 11 6 0 133.54 181.71 27.00 o 12 6 0 592.90 645.04 37.32 o 13 6 0 2867.23 2838.48 70.74 o 1 7 0 0.90 0.08 14.12 o 2 7 0 1475.14 1448.55 46.29 o 3 7 0 1.93 -0.17 13.97 o 4 7 0 70.10 26.13 19.01 o 5 7 0 1641.84 1572.86 42.62 o 6 7 0 3410.67 3160.60 78.94 o 7 7 0 505.82 544.41 36.22 o 8 7 0 5.18 -6.25 11.80 o 9 7 0 126.64 142.60 16.95 o 10 7 0 486.82 547.98 39.89 o 11 7 0 699.97 676.63 29.23 o 12 7 0 1805.79 1911.01 69.91 o 0 8 0 6030.37 5974.54 98.36 o 1 8 0 2431.67 2382.11 53.98 o 2 8 0 0.52 4.51 19.71 o 3 8 0 521.08 538.42 34.96 o 4 8 0 37.46 38.43 19.18 o 5 8 0 12.90 -0.39 14.22 o 6 8 0 3.07 18.03 19.64 o 7 8 0 1683.95 1631.52 48.36 o 8 8 0 18.12 29.32 16.42 o 9 8 0 8.74 25.40 19.04 o 10 8 0 135.66 181.98 41.08 o 1 9 0 310.82 341.78 43.16 o 2 9 0 356.19 405.31 31.51 o 3 9 0 455.70 478.09 30.41 o 4 9 0 85.22 101.76 32.63 o 5 9 0 304.28 358.57 46.58 o -17 0 1 2931.93 2961.94 121.16 o -15 0 1 89.63 93.77 25.10 o -13 0 1 7622.52 7496.05 131.22 o -11 0 1 15934.63 15811.86 448.00 o -9 0 1 13483.22 13295.58 166.58 o -7 0 1 603.22 752.95 25.90 o -5 0 1 3149.64 3275.30 90.91 o -3 0 1 602.55 606.50 18.86 o 1 0 1 51227.16 45291.73 2148.16 o 3 0 1 2220.40 2123.75 26.29 o 5 0 1 13686.53 13145.09 127.74 o 7 0 1 38151.13 37478.05 716.46 o 9 0 1 1119.74 1213.78 28.48 o 11 0 1 12715.77 12484.59 242.93 o 13 0 1 0.78 -7.01 11.11 o 15 0 1 2.44 19.65 18.47 o 17 0 1 452.02 468.76 48.43 o -18 1 1 0.82 -23.68 23.68 o -17 1 1 584.11 645.32 58.61 o -16 1 1 1717.09 1666.69 83.73 o -15 1 1 24.80 14.21 19.30 o -14 1 1 3639.13 3586.01 79.11 o -13 1 1 1291.33 1297.50 28.91 o -12 1 1 707.36 777.80 26.15 o -11 1 1 1839.48 1861.03 31.88 o -10 1 1 8790.04 8554.37 89.99 o -9 1 1 2122.94 2209.50 50.35 o -8 1 1 6736.91 6930.50 92.91 o -7 1 1 12504.36 12153.54 136.32 o -6 1 1 4039.06 4100.41 45.83 o -5 1 1 5345.91 4667.87 52.75 o -4 1 1 3500.95 3617.46 49.46 o -3 1 1 556.68 606.36 13.21 o -2 1 1 1343.12 1366.90 40.79 o -1 1 1 14839.23 15872.86 123.73 o 0 1 1 260.92 263.22 6.32 o 1 1 1 14873.97 15423.60 199.08 o 2 1 1 19561.64 19087.57 147.93 o 3 1 1 4695.21 5021.70 71.17 o 4 1 1 523.08 434.43 10.44 o 5 1 1 11467.60 12015.81 108.27 o 6 1 1 11135.51 11718.44 136.68 o 7 1 1 4128.90 4275.36 62.28 o 8 1 1 2083.80 2039.37 28.35 o 9 1 1 593.50 579.93 15.56 o 10 1 1 3503.07 3473.98 48.23 o 11 1 1 14897.94 14765.26 188.28 o 12 1 1 427.20 468.29 18.01 o 13 1 1 4760.94 4835.59 92.50 o 14 1 1 725.04 753.81 48.87 o 15 1 1 207.78 235.79 19.21 o 16 1 1 655.07 756.27 56.36 o 18 1 1 323.03 351.30 50.08 o -17 2 1 1164.13 1085.62 69.75 o -16 2 1 261.97 245.92 40.73 o -15 2 1 3787.17 3691.90 96.47 o -14 2 1 26.83 24.57 12.91 o -13 2 1 2814.49 2707.34 59.65 o -12 2 1 433.80 446.22 19.71 o -11 2 1 3818.33 3770.93 50.45 o -10 2 1 8184.78 8001.78 94.37 o -9 2 1 10184.42 10248.05 112.60 o -8 2 1 670.26 690.55 25.03 o -7 2 1 1186.40 1286.77 24.43 o -6 2 1 7177.33 7434.59 52.53 o -5 2 1 670.46 755.30 15.93 o -4 2 1 20666.02 20953.13 161.42 o -3 2 1 2703.02 2841.58 27.55 o -2 2 1 10557.54 10377.08 80.23 o -1 2 1 3.11 8.10 3.73 o 0 2 1 6212.90 6257.39 69.99 o 1 2 1 14902.35 15805.68 249.89 o 2 2 1 1935.11 1965.75 23.87 o 3 2 1 1564.31 1380.24 18.91 o 4 2 1 1942.42 1868.62 26.26 o 5 2 1 1361.33 1238.18 19.08 o 6 2 1 0.30 8.77 4.43 o 7 2 1 1042.78 1111.96 37.43 o 8 2 1 17.11 34.92 6.68 o 9 2 1 13245.44 13087.27 79.51 o 10 2 1 3265.36 3131.58 37.00 o 11 2 1 679.96 713.31 20.78 o 12 2 1 366.25 394.30 17.05 o 13 2 1 280.35 326.68 34.63 o 14 2 1 1062.30 1044.49 43.92 o 15 2 1 627.15 601.75 52.22 o 16 2 1 1999.35 2214.59 96.52 o 17 2 1 21.47 43.57 30.07 o -16 3 1 103.78 115.94 42.62 o -15 3 1 342.67 328.97 29.09 o -14 3 1 47.13 41.84 13.48 o -13 3 1 165.57 202.01 15.91 o -12 3 1 138.43 159.88 14.23 o -11 3 1 179.37 241.25 24.56 o -10 3 1 1709.58 1670.36 39.27 o -9 3 1 20642.57 20038.93 210.13 o -8 3 1 1067.56 1090.51 40.22 o -7 3 1 1015.47 949.78 25.86 o -6 3 1 865.80 921.06 18.23 o -5 3 1 3512.43 3751.83 42.54 o -4 3 1 67.43 43.04 7.16 o -3 3 1 60760.97 62416.43 306.89 o -2 3 1 63.80 74.62 8.14 o -1 3 1 320.00 258.38 11.75 o 0 3 1 4498.94 5074.06 49.63 o 1 3 1 834.79 872.90 16.56 o 2 3 1 340.37 223.68 11.22 o 3 3 1 15419.41 16055.82 157.42 o 4 3 1 636.22 640.58 18.28 o 5 3 1 0.98 8.62 4.77 o 6 3 1 37.60 30.67 5.45 o 7 3 1 411.50 408.82 13.54 o 8 3 1 1005.11 1067.89 24.75 o 9 3 1 15719.36 16092.93 99.25 o 10 3 1 3097.78 3128.16 52.68 o 11 3 1 258.18 255.81 16.04 o 12 3 1 31.37 33.61 10.22 o 13 3 1 186.94 159.45 21.01 o 14 3 1 30.60 52.16 18.02 o 15 3 1 1706.26 1725.38 60.19 o 16 3 1 108.05 159.88 26.18 o -17 4 1 99.56 116.86 35.40 o -16 4 1 74.79 67.44 20.05 o -15 4 1 1058.17 969.22 47.06 o -14 4 1 354.95 349.68 24.38 o -13 4 1 464.76 510.94 26.04 o -12 4 1 34.45 30.32 11.43 o -11 4 1 2232.44 2096.39 85.94 o -10 4 1 2.71 17.48 11.73 o -9 4 1 9992.37 9852.86 158.03 o -8 4 1 1007.24 987.39 34.94 o -7 4 1 261.03 249.63 16.92 o -6 4 1 976.98 1012.03 20.77 o -5 4 1 611.56 601.33 16.98 o -4 4 1 6825.44 6583.03 92.35 o -3 4 1 2490.50 2545.44 52.27 o -2 4 1 5303.08 5237.66 95.17 o -1 4 1 1693.03 1702.03 22.20 o 0 4 1 769.40 757.98 17.02 o 1 4 1 28.44 41.88 6.13 o 2 4 1 11467.99 11402.40 120.96 o 3 4 1 59048.51 59722.56 543.13 o 4 4 1 2663.49 2565.99 40.97 o 5 4 1 6.63 7.62 7.84 o 6 4 1 2.54 5.47 7.25 o 7 4 1 4139.64 4230.38 62.45 o 8 4 1 1503.34 1556.07 33.52 o 9 4 1 8685.77 8348.93 93.77 o 10 4 1 4544.04 4309.52 63.36 o 11 4 1 3.42 -0.27 10.77 o 12 4 1 230.82 250.96 19.53 o 13 4 1 313.13 300.06 30.64 o 14 4 1 452.60 484.05 34.62 o 15 4 1 213.17 218.91 26.37 o 16 4 1 318.06 364.92 49.02 o -15 5 1 35.81 39.75 20.54 o -14 5 1 943.98 996.17 63.21 o -13 5 1 6.84 18.15 14.15 o -12 5 1 694.15 693.70 26.70 o -11 5 1 327.20 346.44 21.06 o -10 5 1 4144.00 4136.96 106.92 o -9 5 1 701.15 690.18 30.89 o -8 5 1 7.96 19.60 10.51 o -7 5 1 4235.71 4152.17 60.15 o -6 5 1 41.03 29.16 10.59 o -5 5 1 263.38 278.81 17.22 o -4 5 1 0.31 2.75 9.01 o -3 5 1 1988.87 1844.17 27.61 o -2 5 1 7335.26 7258.51 70.73 o -1 5 1 965.81 961.23 32.66 o 0 5 1 5177.61 5172.51 56.35 o 1 5 1 1607.38 1519.34 31.01 o 2 5 1 4515.79 4509.95 44.83 o 3 5 1 911.11 932.40 20.51 o 4 5 1 3359.84 3275.65 39.32 o 5 5 1 3229.39 3268.71 47.09 o 6 5 1 1758.66 1786.84 36.18 o 7 5 1 338.85 367.36 20.15 o 8 5 1 1865.10 1859.99 37.80 o 9 5 1 4389.03 4234.50 63.42 o 10 5 1 536.38 572.28 23.63 o 11 5 1 3865.06 3773.91 69.65 o 12 5 1 981.78 989.17 44.20 o 13 5 1 1403.01 1376.47 54.48 o 14 5 1 860.42 889.36 61.57 o 15 5 1 631.35 525.37 55.53 o -13 6 1 1560.57 1497.43 47.91 o -12 6 1 1749.26 1748.33 44.99 o -11 6 1 3173.73 3135.21 63.10 o -10 6 1 139.32 147.22 15.99 o -9 6 1 16.08 4.13 10.33 o -8 6 1 1080.76 1100.34 30.72 o -7 6 1 0.88 6.72 10.92 o -6 6 1 4533.30 4225.17 66.05 o -5 6 1 161.69 159.79 14.74 o -4 6 1 41.46 44.18 10.74 o -3 6 1 221.13 214.42 13.50 o -2 6 1 1386.10 1420.00 34.48 o -1 6 1 2051.32 2191.17 81.24 o 0 6 1 4119.21 4134.95 56.91 o 1 6 1 5434.28 5350.28 71.09 o 2 6 1 546.54 580.57 27.35 o 3 6 1 21.10 18.99 10.63 o 4 6 1 688.54 711.94 22.70 o 5 6 1 5110.45 5041.09 73.87 o 6 6 1 400.87 399.94 20.33 o 7 6 1 2633.14 2530.89 46.94 o 8 6 1 244.64 240.55 17.88 o 9 6 1 506.12 504.86 22.77 o 10 6 1 2285.31 2275.47 46.36 o 11 6 1 1525.66 1556.55 40.56 o 12 6 1 543.83 601.10 30.00 o 13 6 1 148.39 156.15 25.06 o -12 7 1 45.90 84.97 77.55 o -11 7 1 749.71 714.31 30.32 o -10 7 1 135.94 132.27 17.10 o -9 7 1 323.61 302.62 21.36 o -8 7 1 1187.29 1198.38 34.26 o -7 7 1 1775.29 1770.45 62.12 o -6 7 1 2460.76 2518.13 61.53 o -5 7 1 1564.35 1543.29 41.58 o -4 7 1 50.48 34.21 17.57 o -3 7 1 81.88 79.89 19.27 o -2 7 1 722.85 694.94 28.80 o -1 7 1 7444.88 7295.55 93.74 o 0 7 1 6424.81 6259.29 94.66 o 1 7 1 2557.08 2697.64 71.01 o 2 7 1 918.37 923.28 34.66 o 3 7 1 376.51 367.53 34.16 o 4 7 1 408.65 370.23 22.72 o 5 7 1 58.46 84.51 16.50 o 6 7 1 22.59 36.61 20.34 o 7 7 1 6.74 4.13 15.58 o 8 7 1 200.21 216.36 19.41 o 9 7 1 871.12 826.06 34.26 o 10 7 1 103.60 147.01 16.76 o 11 7 1 1952.20 2007.20 56.51 o 12 7 1 1478.76 1474.70 100.42 o -10 8 1 1086.63 1103.96 77.09 o -9 8 1 5.85 37.39 19.09 o -8 8 1 36.13 46.60 17.81 o -7 8 1 1032.12 1064.38 49.97 o -6 8 1 47.49 84.68 21.89 o -5 8 1 1.44 0.28 13.85 o -4 8 1 874.88 930.15 43.91 o -3 8 1 169.84 190.49 21.90 o -2 8 1 1158.02 1166.35 43.37 o -1 8 1 11.44 0.64 13.74 o 0 8 1 882.50 944.84 35.06 o 1 8 1 2261.79 2281.00 54.39 o 2 8 1 90.23 112.96 22.37 o 3 8 1 14.52 27.85 17.01 o 4 8 1 795.64 777.90 32.70 o 5 8 1 29.97 32.16 19.44 o 6 8 1 1916.06 1843.15 51.65 o 7 8 1 189.83 209.03 22.35 o 8 8 1 1293.98 1254.36 42.63 o 9 8 1 311.35 337.78 33.83 o -5 9 1 0.82 -14.21 22.50 o -4 9 1 266.45 305.73 45.65 o -3 9 1 519.41 525.32 37.18 o -2 9 1 116.09 120.45 27.59 o -1 9 1 330.65 330.70 33.27 o 0 9 1 0.24 10.24 22.55 o 1 9 1 21.44 27.03 21.55 o 2 9 1 336.50 376.76 36.29 o 3 9 1 0.95 15.44 17.25 o 4 9 1 461.91 566.47 54.38 o 5 9 1 5.30 -17.59 21.43 o -16 0 2 2.65 0.83 23.80 o -14 0 2 16.45 32.79 14.56 o -12 0 2 1915.61 1943.30 49.32 o -10 0 2 1901.99 1879.76 37.07 o -8 0 2 3386.80 3517.66 82.84 o -6 0 2 83825.44 84142.11 732.45 o -4 0 2 285.43 252.21 11.63 o -2 0 2 32016.42 30502.01 499.34 o 2 0 2 16592.08 15627.58 209.34 o 4 0 2 9154.92 9219.02 88.00 o 6 0 2 34432.33 33421.75 507.40 o 8 0 2 1994.70 1875.03 45.66 o 10 0 2 2682.29 2619.36 45.83 o 12 0 2 14950.07 14758.01 293.91 o 14 0 2 97.11 96.17 17.15 o 16 0 2 23.91 23.32 20.48 o 18 0 2 28.83 15.98 27.71 o -18 1 2 1594.23 1613.12 86.80 o -17 1 2 79.70 59.67 28.89 o -16 1 2 1340.68 1381.23 77.33 o -15 1 2 296.64 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