#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:44:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181876 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/57/2105745.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2105745 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.5601 _cell_length_b 18.1520 _cell_length_c 9.7345 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.7955 _cod_data_source_file bi5007CsDDQx2H2O_120Ksup6.hkl _cod_data_source_block CsDDQx2H2O_120K #BEGIN Tags that were not found in dictionaries: _shelx_title ' cs 120K in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.95 _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, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -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 2 0 0 21150.39 26165.06 875.40 o 6 0 0 832.67 642.09 85.21 o 8 0 0 133.66 113.58 32.24 o 2 1 0 353.14 413.48 60.95 o 3 1 0 1696.38 1784.01 156.16 o 4 1 0 17932.82 18171.41 929.51 o 5 1 0 6637.02 6023.21 154.43 o 6 1 0 675.02 703.12 52.48 o 7 1 0 13.11 28.88 12.21 o 8 1 0 3127.94 1724.44 120.95 o 1 2 0 20933.56 22833.79 980.54 o 2 2 0 15067.98 18638.40 608.53 o 3 2 0 20007.92 21991.47 926.01 o 4 2 0 12999.36 12966.49 762.64 o 5 2 0 1652.94 1429.23 83.74 o 6 2 0 43.61 46.93 33.48 o 7 2 0 1920.11 2083.69 93.29 o 8 2 0 264.74 104.17 32.42 o 1 3 0 9491.74 9317.20 319.64 o 2 3 0 117.97 190.65 64.27 o 3 3 0 1267.57 1437.87 207.17 o 4 3 0 3165.50 3877.91 401.37 o 5 3 0 3632.82 3321.31 135.57 o 6 3 0 1961.94 2063.85 94.71 o 7 3 0 1692.86 1772.43 95.18 o 8 3 0 14.16 4.03 17.43 o 0 4 0 17709.53 16672.09 551.71 o 1 4 0 15640.09 13735.92 412.83 o 2 4 0 2707.59 2927.48 263.75 o 3 4 0 7806.35 7492.77 507.12 o 4 4 0 8093.44 8164.00 604.66 o 5 4 0 636.77 554.69 54.72 o 6 4 0 702.88 678.60 65.76 o 7 4 0 2565.92 2595.29 106.03 o 8 4 0 11.58 46.82 23.87 o 1 5 0 5505.47 4405.70 182.78 o 2 5 0 28720.80 29885.04 1061.82 o 3 5 0 4824.71 4806.72 407.20 o 4 5 0 2318.10 2174.21 307.16 o 5 5 0 138.04 158.95 29.80 o 6 5 0 907.71 907.40 75.95 o 7 5 0 101.86 129.43 31.08 o 0 6 0 24121.94 20958.56 733.84 o 1 6 0 2204.44 1512.22 94.84 o 2 6 0 4071.11 4725.91 355.87 o 3 6 0 1320.93 1342.75 216.62 o 4 6 0 8328.79 7834.05 613.64 o 5 6 0 3191.61 2935.95 209.61 o 6 6 0 3696.15 3651.10 213.18 o 7 6 0 1772.93 1699.68 106.94 o 1 7 0 29687.19 30171.69 979.48 o 2 7 0 3487.05 3933.22 331.46 o 3 7 0 9782.21 8909.69 587.10 o 4 7 0 1721.79 1804.75 285.31 o 6 7 0 166.22 157.93 33.42 o 7 7 0 77.41 71.17 23.11 o 0 8 0 6090.52 4975.82 350.29 o 1 8 0 2592.01 3169.09 259.67 o 2 8 0 651.30 706.86 137.97 o 3 8 0 9025.83 8228.08 268.76 o 4 8 0 60.40 42.33 23.41 o 5 8 0 179.32 149.02 41.24 o 6 8 0 93.60 149.96 31.88 o 7 8 0 1739.75 1900.14 117.88 o 1 9 0 5788.73 5561.76 424.89 o 2 9 0 12140.44 11079.05 813.21 o 3 9 0 341.40 305.33 45.43 o 4 9 0 94.90 104.04 32.11 o 5 9 0 5693.67 5919.83 274.69 o 6 9 0 1034.79 1061.00 76.74 o 7 9 0 18.90 11.53 12.23 o 0 10 0 6898.66 6569.83 458.95 o 1 10 0 439.60 421.51 40.41 o 2 10 0 329.59 332.31 42.92 o 3 10 0 156.10 177.91 37.54 o 4 10 0 952.73 985.09 89.82 o 5 10 0 8.00 -3.65 22.48 o 6 10 0 2565.88 2929.57 328.83 o 7 10 0 235.09 202.45 29.86 o 1 11 0 1302.87 1121.18 183.51 o 2 11 0 20591.11 18636.24 480.82 o 3 11 0 60.53 49.47 22.84 o 4 11 0 915.78 853.87 84.34 o 5 11 0 2353.74 2011.81 145.03 o 6 11 0 3949.05 4010.47 146.82 o 0 12 0 775.35 735.32 171.32 o 1 12 0 3599.66 3930.08 374.49 o 2 12 0 2144.79 1904.45 112.72 o 3 12 0 2941.28 3106.20 155.77 o 4 12 0 50.22 59.78 37.47 o 5 12 0 295.72 278.33 45.13 o 6 12 0 2827.41 2967.10 157.65 o 1 13 0 12925.75 13558.99 772.56 o 2 13 0 3848.15 3527.50 219.93 o 3 13 0 4394.39 3327.75 334.64 o 4 13 0 1064.47 1049.41 102.41 o 5 13 0 2771.18 2992.47 128.61 o 6 13 0 1.43 15.76 11.94 o 1 14 0 442.34 338.13 45.52 o 2 14 0 9.07 21.65 52.28 o 3 14 0 4862.20 5412.13 246.14 o 4 14 0 1145.01 1467.03 118.54 o 5 14 0 405.76 403.43 42.71 o 6 14 0 182.36 217.36 25.40 o 1 15 0 2729.19 2946.19 134.00 o 2 15 0 5928.20 6105.01 222.44 o 3 15 0 1547.24 1664.87 129.73 o 4 15 0 125.43 137.59 38.37 o 5 15 0 441.40 470.65 42.14 o 6 15 0 294.92 271.41 33.49 o 0 16 0 1043.90 1450.41 164.73 o 1 16 0 58.16 156.05 35.56 o 2 16 0 1123.56 1246.33 93.30 o 3 16 0 1401.47 1279.06 111.53 o 4 16 0 1190.93 1257.51 101.31 o 5 16 0 424.15 450.68 36.84 o 1 17 0 949.56 955.38 97.50 o 2 17 0 2563.61 2923.26 143.02 o 3 17 0 104.73 100.95 35.81 o 4 17 0 144.67 150.95 35.83 o 5 17 0 220.11 307.13 39.53 o 0 18 0 7.20 63.48 42.90 o 1 18 0 3809.90 4113.73 191.75 o 2 18 0 36.12 28.00 21.67 o 3 18 0 2452.45 2928.52 160.99 o 4 18 0 48.98 38.70 20.58 o 1 19 0 736.68 742.47 74.14 o 2 19 0 88.55 110.16 32.28 o 3 19 0 204.63 190.56 29.69 o 4 19 0 180.81 130.98 38.80 o 0 20 0 4271.85 4220.52 236.80 o 1 20 0 645.12 568.09 56.87 o 2 20 0 12.23 6.79 25.23 o 3 20 0 674.61 774.75 85.41 o 1 21 0 21.11 -3.80 16.36 o 2 21 0 414.67 398.02 57.90 o 3 21 0 27.77 31.15 18.39 o 0 22 0 1587.89 1509.66 94.77 o 1 22 0 494.91 412.58 49.86 o 2 22 0 48.44 42.66 16.88 o 1 0 1 2055.54 2281.13 170.79 o 2 0 1 13900.62 16588.03 642.28 o 3 0 1 701.93 685.61 135.62 o 4 0 1 5821.10 5856.75 466.90 o 5 0 1 669.15 630.77 55.59 o 6 0 1 7341.18 7505.54 354.79 o 7 0 1 0.51 -2.63 18.13 o 8 0 1 233.46 186.38 42.05 o -8 1 1 785.47 624.16 74.86 o -7 1 1 119.19 136.68 43.63 o -6 1 1 2143.18 2054.45 165.72 o -5 1 1 2713.92 2465.00 105.64 o -4 1 1 1257.56 1046.44 201.97 o -3 1 1 1884.83 1934.28 233.04 o -2 1 1 52435.82 62996.80 1823.76 o -1 1 1 9188.63 10233.57 414.15 o 1 1 1 8670.34 10452.37 434.30 o 2 1 1 52853.11 56052.72 1296.35 o 3 1 1 2113.01 2177.58 231.89 o 4 1 1 1165.63 915.88 176.91 o 5 1 1 2669.43 2358.61 160.12 o 6 1 1 2184.85 2132.53 124.67 o 7 1 1 144.61 213.72 36.24 o 8 1 1 776.16 636.18 70.39 o -8 2 1 89.29 65.09 27.79 o -7 2 1 3282.44 3025.21 186.18 o -6 2 1 1516.11 1494.91 137.21 o -5 2 1 330.80 343.09 32.83 o -4 2 1 241.33 179.96 87.57 o -3 2 1 11167.87 10579.71 597.37 o -2 2 1 5555.79 5668.41 366.74 o -1 2 1 2594.28 3303.45 220.54 o 1 2 1 2415.73 3036.88 194.49 o 2 2 1 5335.12 5426.34 337.59 o 3 2 1 11385.24 11032.16 412.98 o 5 2 1 282.10 265.10 58.49 o 6 2 1 1585.11 1516.36 106.56 o 7 2 1 3415.07 3821.85 291.13 o -8 3 1 180.70 134.26 37.21 o -6 3 1 630.66 633.05 95.11 o -5 3 1 7822.33 7442.25 211.89 o -4 3 1 185.18 240.01 105.65 o -3 3 1 5843.32 5933.92 449.24 o -2 3 1 1915.56 2191.64 217.93 o -1 3 1 23360.76 25754.14 840.88 o 0 3 1 2025.13 2327.87 141.88 o 1 3 1 23304.23 21711.28 1394.70 o 2 3 1 1931.93 2048.52 127.07 o 3 3 1 5902.75 5864.06 287.15 o 5 3 1 7762.95 7221.66 331.50 o 6 3 1 509.94 472.27 63.43 o 7 3 1 24.37 23.88 34.25 o -8 4 1 411.05 317.91 49.15 o -6 4 1 3085.92 3201.59 137.39 o -5 4 1 525.01 445.70 47.83 o -4 4 1 4359.08 4212.00 438.84 o -3 4 1 3150.34 3367.61 340.94 o -2 4 1 3864.64 3338.08 266.72 o -1 4 1 1412.84 1560.99 163.82 o 0 4 1 16021.64 15592.24 520.54 o 1 4 1 1647.36 1853.84 164.38 o 2 4 1 4009.75 3941.34 310.85 o 3 4 1 3108.91 2982.87 319.67 o 5 4 1 576.58 459.33 51.99 o 6 4 1 3152.91 3061.68 147.69 o 7 4 1 1246.74 1257.38 65.54 o -8 5 1 1297.57 939.71 78.96 o -7 5 1 233.02 201.43 33.89 o -6 5 1 2396.66 2471.31 242.18 o -5 5 1 16.92 9.42 17.21 o -4 5 1 4488.09 4253.78 446.16 o -3 5 1 2174.83 2389.85 293.12 o -2 5 1 22074.19 27300.13 928.06 o -1 5 1 1263.46 1297.96 157.29 o 0 5 1 2.05 8.42 18.88 o 1 5 1 1294.69 1514.89 152.89 o 2 5 1 21747.69 23812.42 922.66 o 3 5 1 1891.51 2077.59 267.38 o 5 5 1 29.67 17.90 21.69 o 6 5 1 2414.20 2413.26 131.01 o 7 5 1 223.89 216.32 27.71 o -7 6 1 580.20 516.22 52.58 o -6 6 1 1983.35 2106.85 206.33 o -5 6 1 414.87 398.27 45.21 o -4 6 1 7161.77 6741.71 575.95 o -3 6 1 4938.16 4769.72 425.56 o -2 6 1 2380.55 2596.19 224.99 o -1 6 1 8170.62 8381.48 430.27 o 0 6 1 23907.86 21540.52 616.51 o 1 6 1 8519.18 9019.25 422.70 o 2 6 1 2523.27 2544.07 260.67 o 3 6 1 5044.65 4918.13 427.27 o 4 6 1 7041.98 7107.01 594.33 o 5 6 1 470.92 432.56 67.07 o 6 6 1 1976.34 2089.43 120.97 o 7 6 1 581.68 556.71 51.12 o -7 7 1 864.11 821.67 64.39 o -6 7 1 689.49 714.67 66.50 o -5 7 1 3906.83 3638.80 150.87 o -4 7 1 1977.68 1958.48 200.14 o -3 7 1 474.39 591.91 78.34 o -2 7 1 5857.88 5757.68 339.60 o -1 7 1 9015.86 9756.87 478.08 o 0 7 1 907.17 626.68 78.42 o 1 7 1 8568.88 9797.57 456.35 o 2 7 1 5933.76 6540.46 435.45 o 3 7 1 487.30 803.91 175.52 o 4 7 1 2051.83 1738.15 287.62 o 5 7 1 3914.42 3612.85 206.34 o 6 7 1 661.53 674.12 52.15 o 7 7 1 819.28 614.63 62.75 o -6 8 1 108.25 143.35 31.18 o -5 8 1 226.27 200.67 36.18 o -4 8 1 595.27 551.30 130.29 o -3 8 1 13241.24 12540.70 355.97 o -2 8 1 1301.61 1157.44 75.13 o -1 8 1 8787.21 8312.25 1180.25 o 0 8 1 219.61 290.45 58.53 o 1 8 1 8927.89 9329.33 456.49 o 2 8 1 1184.34 1254.24 183.28 o 3 8 1 13275.81 13909.11 769.29 o 5 8 1 217.32 255.90 54.75 o 6 8 1 147.73 136.38 32.40 o 7 8 1 2416.58 1556.24 103.00 o -6 9 1 677.68 603.35 56.47 o -5 9 1 3704.01 3568.01 151.33 o -4 9 1 1506.08 1497.11 136.31 o -3 9 1 847.15 743.58 71.28 o -2 9 1 1691.70 1620.78 95.10 o -1 9 1 3790.65 3155.47 267.43 o 0 9 1 1510.65 1323.95 133.94 o 1 9 1 3595.99 3546.36 347.47 o 2 9 1 1719.11 1733.28 148.17 o 3 9 1 1074.51 845.84 75.13 o 4 9 1 1480.43 1452.48 118.12 o 5 9 1 3678.42 3342.84 194.87 o 6 9 1 662.71 575.18 57.93 o 7 9 1 255.76 178.62 31.54 o -7 10 1 82.31 87.76 21.89 o -6 10 1 1363.16 1404.80 82.19 o -5 10 1 461.08 452.08 66.87 o -4 10 1 5190.49 5098.33 222.24 o -3 10 1 488.96 459.14 103.88 o -2 10 1 134.34 135.91 27.97 o -1 10 1 987.75 1019.35 158.55 o 0 10 1 28209.23 27408.69 761.78 o 1 10 1 935.04 949.33 160.64 o 2 10 1 273.16 322.17 40.49 o 3 10 1 544.95 464.01 55.64 o 4 10 1 5079.85 4972.95 237.27 o 5 10 1 368.43 331.87 59.76 o 6 10 1 1372.66 1279.65 83.88 o 7 10 1 127.94 103.25 26.73 o -7 11 1 99.53 110.56 21.81 o -6 11 1 281.25 319.40 50.77 o -5 11 1 642.99 644.85 62.31 o -4 11 1 2374.24 2581.71 170.02 o -3 11 1 1042.93 935.85 84.01 o -2 11 1 3523.71 3078.14 131.95 o -1 11 1 2199.00 2000.44 228.58 o 0 11 1 197.04 134.32 54.77 o 1 11 1 2219.04 1971.45 102.14 o 2 11 1 3365.73 2836.43 146.52 o 3 11 1 1027.98 672.67 294.42 o 4 11 1 2406.50 2428.27 157.22 o 5 11 1 711.79 583.52 74.90 o 6 11 1 301.55 330.27 30.86 o -6 12 1 58.59 61.10 28.08 o -5 12 1 275.99 281.38 39.81 o -4 12 1 4374.91 4574.54 235.68 o -3 12 1 7423.43 6803.87 509.27 o -2 12 1 447.84 473.43 51.17 o -1 12 1 2188.57 2459.43 287.97 o 0 12 1 6325.75 6667.39 366.16 o 1 12 1 2276.09 2446.14 293.70 o 2 12 1 550.86 434.60 52.19 o 3 12 1 7185.72 5310.30 1190.69 o 4 12 1 4253.04 3927.02 205.48 o 5 12 1 308.63 241.17 49.27 o 6 12 1 42.31 47.36 13.33 o -6 13 1 25.50 23.17 12.06 o -5 13 1 3857.23 4281.11 206.47 o -4 13 1 867.13 840.19 93.59 o -3 13 1 80.26 194.36 45.18 o -2 13 1 419.96 463.37 133.72 o -1 13 1 4705.34 5484.34 465.85 o 0 13 1 1294.15 1244.71 230.92 o 1 13 1 4852.99 5308.91 469.31 o 2 13 1 470.43 427.68 42.81 o 3 13 1 136.23 137.35 31.83 o 4 13 1 987.32 943.72 93.64 o 5 13 1 3757.08 3762.10 283.48 o 6 13 1 16.45 31.64 10.97 o -6 14 1 245.79 307.26 38.92 o -5 14 1 145.35 177.74 42.99 o -2 14 1 559.72 575.69 149.11 o -1 14 1 7653.44 7038.27 403.09 o 0 14 1 399.42 696.23 107.73 o 1 14 1 7463.96 7742.51 231.70 o 2 14 1 449.53 457.38 52.24 o 3 14 1 2683.80 2864.69 108.65 o 4 14 1 835.40 771.66 58.48 o 5 14 1 151.86 145.27 25.01 o 6 14 1 247.88 246.80 26.76 o -6 15 1 767.98 850.67 59.16 o -5 15 1 454.14 475.41 40.12 o -2 15 1 2832.01 2994.28 176.65 o -1 15 1 1176.55 1252.26 192.44 o 0 15 1 176.25 192.32 67.11 o 1 15 1 994.88 1064.49 82.52 o 2 15 1 2798.50 3261.35 160.19 o 3 15 1 363.29 345.26 51.24 o 4 15 1 1305.88 1389.70 112.30 o 5 15 1 451.22 463.03 42.83 o 6 15 1 793.53 756.31 84.36 o -5 16 1 452.58 489.35 53.06 o -4 16 1 1798.32 1714.81 117.47 o -3 16 1 103.05 66.98 29.32 o -2 16 1 147.06 110.43 35.09 o -1 16 1 383.64 191.03 56.48 o 0 16 1 5676.13 6320.55 387.88 o 1 16 1 459.54 456.77 58.62 o 2 16 1 112.67 133.33 38.92 o 3 16 1 112.62 77.10 35.99 o 4 16 1 1848.64 1874.33 126.64 o 5 16 1 378.02 415.64 37.10 o -5 17 1 1326.67 1126.14 184.91 o -4 17 1 325.00 373.68 49.72 o -3 17 1 688.02 741.29 79.18 o -2 17 1 925.18 1087.42 99.16 o -1 17 1 1927.08 2153.18 175.17 o 0 17 1 44.08 58.61 27.34 o 1 17 1 1877.66 2312.46 207.03 o 2 17 1 964.01 1179.98 91.52 o 3 17 1 617.85 708.14 83.67 o 4 17 1 319.49 363.63 52.42 o 5 17 1 1374.90 1137.05 94.53 o -4 18 1 43.54 84.55 21.08 o -3 18 1 2879.84 3176.74 138.58 o -2 18 1 202.91 236.09 70.86 o -1 18 1 297.65 280.60 48.24 o 0 18 1 177.32 136.75 37.75 o 1 18 1 300.31 296.89 53.02 o 2 18 1 173.68 183.82 35.38 o 3 18 1 2858.94 3179.20 171.33 o 4 18 1 38.14 45.40 13.14 o 5 18 1 9.35 8.61 14.37 o -4 19 1 169.11 161.93 20.91 o -3 19 1 479.46 471.07 42.01 o -2 19 1 609.96 659.48 93.96 o -1 19 1 2097.67 2153.13 214.18 o 0 19 1 276.68 279.03 48.33 o 1 19 1 2209.28 2311.40 130.72 o 2 19 1 646.12 678.24 69.84 o 3 19 1 468.39 425.20 77.80 o 4 19 1 165.59 171.33 44.95 o -3 20 1 342.23 284.54 52.59 o -2 20 1 68.19 127.11 41.79 o -1 20 1 302.55 355.80 65.79 o 0 20 1 1561.19 1490.21 93.36 o 1 20 1 312.49 297.52 42.16 o 2 20 1 38.83 30.91 33.16 o 3 20 1 312.89 266.08 50.32 o -3 21 1 65.49 66.04 21.75 o -2 21 1 1783.22 1958.93 127.78 o -1 21 1 38.40 10.47 23.39 o 0 21 1 20.49 28.71 15.32 o 1 21 1 53.91 41.61 18.44 o 2 21 1 1823.20 1884.55 123.77 o 3 21 1 49.68 17.81 14.67 o -2 22 1 300.82 255.20 34.48 o -1 22 1 225.31 209.06 35.80 o 0 22 1 120.39 72.25 21.78 o 1 22 1 212.53 164.45 29.09 o 0 0 2 13239.54 20724.24 744.28 o 1 0 2 4576.95 5204.25 338.83 o 2 0 2 4066.76 4860.27 386.64 o 3 0 2 1396.85 1176.43 184.51 o 4 0 2 3008.86 2739.72 319.31 o 5 0 2 2022.94 1798.78 147.09 o 6 0 2 6204.92 6180.87 593.30 o 7 0 2 2.65 -35.68 39.54 o 8 0 2 375.74 347.16 52.42 o -8 1 2 987.10 1039.35 90.18 o -7 1 2 641.03 688.15 89.26 o -6 1 2 2147.04 2122.31 181.54 o -5 1 2 2181.07 2013.55 108.85 o -4 1 2 1438.11 1238.76 224.10 o -3 1 2 2446.91 2089.66 259.62 o -2 1 2 31405.99 34116.85 1235.70 o -1 1 2 4851.13 5568.40 370.75 o 0 1 2 2274.20 3034.75 169.28 o 1 1 2 4491.11 5297.05 327.64 o 2 1 2 31447.80 38165.51 1355.57 o 3 1 2 2440.61 2215.09 240.68 o 4 1 2 1424.07 1296.65 207.23 o 5 1 2 2214.58 1942.34 222.48 o 6 1 2 2317.03 2168.93 129.55 o 7 1 2 635.28 667.32 64.71 o -8 2 2 484.93 491.25 61.14 o -7 2 2 1561.53 1972.85 153.03 o -6 2 2 594.49 523.66 84.90 o -5 2 2 378.41 327.57 41.93 o -4 2 2 1346.42 1075.89 218.10 o -3 2 2 12417.06 10867.19 643.82 o -2 2 2 13899.94 14700.79 712.28 o -1 2 2 5432.47 6727.36 438.76 o 0 2 2 1875.77 2503.97 181.84 o 1 2 2 5522.14 6476.99 366.90 o 2 2 2 13998.56 18788.83 869.41 o 3 2 2 12529.14 10933.81 547.77 o 4 2 2 1207.71 1017.99 184.18 o 5 2 2 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