#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229890.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_2229890_Fobs loop_ _publ_author_name 'Kim, Jaemyeong' 'Kim, Kang-Woo' _publ_section_title ; Bis(N,N,N-trimethylethanaminium) bis(1,4-tetraselenido-\k^2^Se^1^,Se^4^)cadmate ; _journal_coeditor_code ZL2349 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m394 _journal_volume 67 _journal_year 2011 _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 95.174 _cell_angle_gamma 90.000 _cell_length_a 12.5125 _cell_length_b 11.3273 _cell_length_c 16.7290 _exptl_crystal_F_000 1688.00 _reflns_d_resolution_high 0.7492 _[local]_cod_data_source_file zl2349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CdSe in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 726.97 _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 17014.29 15323.68 605.60 o 2 0 0 3686.10 3717.91 150.39 o 3 0 0 3507.79 3653.85 143.50 o 4 0 0 193627.05 220175.63 8374.79 o 5 0 0 528489.63 597039.19 21659.70 o 6 0 0 635.99 832.92 68.92 o 7 0 0 1090.94 1344.61 70.23 o 8 0 0 123.97 293.03 53.26 o 9 0 0 62862.64 70949.92 3062.90 o 10 0 0 64616.43 69990.13 3090.84 o 11 0 0 14987.95 16058.72 827.62 o 12 0 0 8907.38 9717.33 509.67 o 13 0 0 238.80 486.49 105.85 o 14 0 0 1405.84 1863.12 183.61 o 15 0 0 10081.21 11484.77 639.18 o 16 0 0 21422.77 19197.53 1979.47 o 1 1 0 871.85 927.17 38.48 o 2 1 0 13230.35 12531.41 362.56 o 3 1 0 10186.72 10624.47 344.02 o 4 1 0 5013.97 5099.80 139.60 o 5 1 0 7574.28 7719.11 206.70 o 6 1 0 23530.83 24602.14 695.06 o 7 1 0 3282.96 3565.16 100.07 o 8 1 0 2003.34 1991.00 60.92 o 9 1 0 2951.77 3173.18 93.89 o 10 1 0 2849.99 3160.06 119.12 o 11 1 0 2847.26 2913.27 123.31 o 12 1 0 12090.21 12433.90 459.42 o 13 1 0 617.75 718.47 53.36 o 14 1 0 271.10 315.20 57.30 o 15 1 0 282.30 377.80 79.68 o 16 1 0 2008.94 1654.93 107.81 o 0 2 0 35321.52 31988.53 2309.06 o 1 2 0 3373.57 3296.18 115.85 o 2 2 0 1465.92 1326.26 52.53 o 3 2 0 462.45 552.68 37.45 o 4 2 0 4947.87 5024.49 158.76 o 5 2 0 26491.00 25933.79 791.36 o 6 2 0 23500.26 24148.61 701.38 o 7 2 0 166.73 195.25 25.53 o 8 2 0 277.83 366.43 33.53 o 9 2 0 456.21 567.88 65.51 o 10 2 0 3850.19 4052.83 138.77 o 11 2 0 23334.58 25267.97 820.94 o 12 2 0 1589.01 1783.51 85.44 o 13 2 0 908.29 931.28 82.23 o 14 2 0 2883.58 2740.87 152.68 o 15 2 0 9.95 -71.45 71.45 o 16 2 0 3464.05 3285.64 196.75 o 1 3 0 95973.21 89185.98 3883.88 o 2 3 0 44.42 98.14 13.38 o 3 3 0 13463.29 12741.34 390.98 o 4 3 0 8061.45 7691.01 236.98 o 5 3 0 19739.04 20328.57 638.16 o 6 3 0 72718.19 76592.80 2391.89 o 7 3 0 9096.01 9355.12 312.93 o 8 3 0 7101.05 7366.54 241.08 o 9 3 0 283.91 345.48 43.78 o 10 3 0 26022.65 26722.13 879.02 o 11 3 0 26353.88 27591.33 988.57 o 12 3 0 295.11 406.66 58.26 o 13 3 0 3294.75 3483.45 201.46 o 14 3 0 42.22 40.34 79.66 o 15 3 0 5019.72 4605.93 297.76 o 16 3 0 1812.61 1507.93 234.26 o 0 4 0 25382.46 21003.06 1535.03 o 1 4 0 7617.09 6692.71 338.62 o 2 4 0 25064.91 22486.91 951.59 o 3 4 0 3121.50 3119.75 116.95 o 4 4 0 134.33 202.51 24.65 o 5 4 0 28553.26 28874.12 844.35 o 6 4 0 660.66 699.17 36.05 o 7 4 0 5871.29 6223.31 205.56 o 8 4 0 13496.28 14232.91 449.90 o 9 4 0 64.35 136.10 34.32 o 10 4 0 4652.67 4835.68 192.27 o 11 4 0 4620.43 4826.32 208.21 o 12 4 0 2974.42 3327.53 180.67 o 13 4 0 16510.42 16574.59 859.73 o 14 4 0 865.42 793.25 102.34 o 15 4 0 123.41 126.82 81.59 o 16 4 0 745.18 697.98 105.78 o 1 5 0 19258.88 17326.07 861.53 o 2 5 0 8834.16 8349.87 314.91 o 3 5 0 13089.43 13047.44 537.03 o 4 5 0 47675.83 47921.86 1853.45 o 5 5 0 10633.64 10495.89 439.46 o 6 5 0 3366.78 3373.18 114.37 o 7 5 0 8192.16 8259.23 269.43 o 8 5 0 30574.97 31501.71 1172.98 o 9 5 0 477.52 604.45 53.97 o 10 5 0 592.94 628.75 76.37 o 11 5 0 12904.56 13814.20 622.49 o 12 5 0 15.36 -3.29 58.50 o 13 5 0 2354.42 2161.33 151.16 o 14 5 0 385.70 461.34 84.00 o 15 5 0 1424.03 1396.22 132.57 o 0 6 0 22064.62 20925.92 1247.55 o 1 6 0 64299.94 57445.26 2187.45 o 2 6 0 579.50 637.07 50.78 o 3 6 0 15808.51 15010.35 619.83 o 4 6 0 13319.12 12942.25 530.25 o 5 6 0 38075.86 36704.53 1477.04 o 6 6 0 3389.44 3601.43 145.92 o 7 6 0 12.81 54.67 40.59 o 8 6 0 6175.41 6314.66 261.08 o 9 6 0 1596.32 1643.23 95.69 o 10 6 0 5583.43 6052.14 294.49 o 11 6 0 318.34 390.49 60.55 o 12 6 0 103.53 203.65 93.14 o 13 6 0 136.99 183.80 72.82 o 14 6 0 446.05 416.24 84.89 o 15 6 0 215.10 281.06 84.75 o 1 7 0 5653.50 5209.31 196.98 o 2 7 0 1165.26 1129.32 56.94 o 3 7 0 13082.27 12567.69 520.43 o 4 7 0 6450.80 6223.95 270.13 o 5 7 0 826.62 939.51 66.21 o 6 7 0 1473.58 1452.75 85.75 o 7 7 0 28651.25 29740.04 1195.64 o 8 7 0 4767.00 5082.62 224.55 o 9 7 0 10576.40 11491.59 534.55 o 10 7 0 366.90 454.58 61.47 o 11 7 0 1918.85 2007.50 110.25 o 12 7 0 8673.01 8866.76 473.01 o 13 7 0 3735.20 3868.69 214.43 o 14 7 0 126.49 276.03 78.89 o 0 8 0 24317.75 23279.35 1728.79 o 1 8 0 554.86 563.27 39.44 o 2 8 0 1571.91 1457.46 76.47 o 3 8 0 2831.06 2700.71 142.53 o 4 8 0 3062.87 3305.43 189.54 o 5 8 0 31804.84 32486.15 1692.41 o 6 8 0 204.35 192.89 44.42 o 7 8 0 213.69 220.23 52.51 o 8 8 0 312.70 323.92 58.95 o 9 8 0 4221.24 4392.31 192.05 o 10 8 0 14239.25 15367.43 637.97 o 11 8 0 5.41 -17.91 61.22 o 12 8 0 255.22 380.48 72.77 o 13 8 0 179.33 157.86 75.78 o 14 8 0 4064.13 3878.41 305.21 o 1 9 0 25026.28 21714.45 1001.87 o 2 9 0 5505.17 4871.54 242.25 o 3 9 0 9818.21 8648.14 440.49 o 4 9 0 18080.02 17384.96 928.76 o 5 9 0 1429.60 1387.27 140.91 o 6 9 0 26553.87 21849.05 1899.62 o 7 9 0 86.08 -2.83 73.42 o 8 9 0 4527.58 4879.58 423.86 o 9 9 0 7655.94 8410.70 395.64 o 10 9 0 5435.91 5721.56 264.59 o 11 9 0 6292.17 6735.02 356.96 o 12 9 0 32.39 -71.02 80.78 o 13 9 0 3848.47 4010.88 358.70 o 0 10 0 262.44 202.42 144.60 o 1 10 0 3467.73 3056.42 163.13 o 2 10 0 388.80 311.32 54.03 o 3 10 0 661.80 576.17 73.74 o 4 10 0 4964.14 4389.46 232.31 o 5 10 0 3784.07 4021.79 332.95 o 6 10 0 7433.67 7012.77 787.91 o 7 10 0 1912.16 1794.77 175.27 o 8 10 0 585.59 801.57 102.92 o 9 10 0 1.98 69.67 90.10 o 10 10 0 3332.50 4147.12 324.00 o 11 10 0 1320.48 1592.43 190.08 o 12 10 0 5081.47 5589.98 343.61 o 1 11 0 78.88 43.17 57.41 o 2 11 0 3.50 -49.09 49.09 o 3 11 0 108.40 60.34 53.88 o 4 11 0 259.72 240.41 64.88 o 5 11 0 1348.69 1304.27 130.34 o 6 11 0 376.11 446.29 88.86 o 7 11 0 964.62 1056.67 147.25 o 8 11 0 1775.79 2283.62 294.26 o 9 11 0 1540.10 1625.27 249.91 o 10 11 0 47.51 171.14 93.81 o 11 11 0 547.35 793.07 122.00 o 0 12 0 5305.31 4213.89 489.15 o 1 12 0 5919.53 4925.80 292.96 o 2 12 0 756.14 671.89 83.41 o 3 12 0 5585.86 4659.90 544.06 o 4 12 0 93.39 139.96 71.02 o 5 12 0 1773.26 1672.40 202.63 o 6 12 0 1713.90 1598.77 165.88 o 7 12 0 409.65 469.33 81.53 o 8 12 0 1314.75 1505.84 202.35 o 9 12 0 103.74 39.12 82.22 o 10 12 0 1244.86 1568.48 146.54 o 1 13 0 1540.93 1336.36 112.08 o 2 13 0 3751.95 3399.41 399.80 o 3 13 0 1585.09 1331.69 161.68 o 4 13 0 7.49 67.62 76.36 o 5 13 0 18.48 64.20 80.33 o 6 13 0 3860.27 3056.05 307.47 o 7 13 0 2756.62 2980.68 400.16 o 8 13 0 239.02 244.29 128.31 o 0 14 0 3163.77 2935.35 324.90 o 1 14 0 1855.41 1694.98 146.13 o 2 14 0 931.64 801.52 98.91 o 3 14 0 30.11 -21.31 78.99 o 4 14 0 1916.42 2088.81 249.02 o 5 14 0 2114.49 2399.16 364.24 o 6 14 0 710.60 729.97 198.48 o 1 15 0 15.92 -36.80 102.22 o -16 1 1 2967.68 2827.33 175.59 o -15 1 1 9009.31 8909.19 417.58 o -14 1 1 1067.27 1061.43 85.88 o -13 1 1 269.77 295.54 50.06 o -12 1 1 4.98 74.11 59.36 o -11 1 1 42709.07 46095.78 1558.95 o -10 1 1 19880.53 21772.22 732.93 o -9 1 1 2394.10 2746.32 93.74 o -8 1 1 475.17 448.09 29.89 o -7 1 1 13582.18 13650.75 405.87 o -6 1 1 105154.31 110772.49 3230.69 o -5 1 1 52563.98 54023.45 1530.67 o -4 1 1 37020.46 38071.14 1114.86 o -3 1 1 71563.88 71351.34 2523.45 o -2 1 1 8642.38 8264.33 318.90 o -1 1 1 169440.47 180591.47 7680.27 o 0 1 1 52.14 122.45 14.37 o 1 1 1 23142.48 23296.56 665.13 o 2 1 1 32250.35 32569.42 877.34 o 3 1 1 8484.27 8500.20 234.84 o 4 1 1 124842.48 130986.37 3562.65 o 5 1 1 52305.04 56537.96 1489.64 o 6 1 1 7284.17 7636.80 210.87 o 7 1 1 4639.44 4805.88 140.48 o 8 1 1 2546.01 2704.57 83.33 o 9 1 1 6840.53 7124.39 213.23 o 10 1 1 17274.91 18768.92 624.54 o 11 1 1 3101.09 3235.52 132.40 o 12 1 1 5857.20 6158.69 237.37 o 13 1 1 147.16 249.27 47.76 o 14 1 1 2208.27 2320.43 119.55 o 15 1 1 10647.42 10849.95 459.99 o 16 1 1 487.33 500.02 104.51 o -16 2 1 4468.37 4277.12 242.55 o -15 2 1 684.46 762.91 101.82 o -14 2 1 7798.91 7338.80 388.50 o -13 2 1 83.01 68.66 53.18 o -12 2 1 17024.93 16977.60 658.06 o -11 2 1 29.87 38.32 39.33 o -10 2 1 31.67 47.92 36.47 o -9 2 1 4169.32 4372.39 138.24 o -8 2 1 3602.70 3849.61 119.87 o -7 2 1 5564.70 5706.54 197.98 o -6 2 1 4.78 103.32 24.08 o -5 2 1 2966.15 3331.22 112.14 o -4 2 1 9123.08 9440.31 300.06 o -3 2 1 1942.45 2059.94 80.61 o -2 2 1 2442.71 2494.13 80.94 o -1 2 1 3471.10 3355.47 128.24 o 0 2 1 27175.46 27297.99 1152.75 o 1 2 1 122479.30 121280.45 4307.98 o 2 2 1 52387.97 50128.45 1455.90 o 3 2 1 4516.06 4513.77 121.34 o 4 2 1 28146.91 28707.30 914.72 o 5 2 1 1699.33 1835.55 58.19 o 6 2 1 7503.99 7855.47 241.42 o 7 2 1 4046.20 4128.63 134.46 o 8 2 1 76.85 127.11 28.10 o 9 2 1 380.98 509.98 37.78 o 10 2 1 3013.62 3410.06 114.78 o 11 2 1 3015.30 3269.22 128.45 o 12 2 1 217.83 149.10 43.10 o 13 2 1 65.87 46.30 43.11 o 14 2 1 3087.70 2916.86 158.90 o 15 2 1 218.97 284.95 74.94 o 16 2 1 4601.87 4285.49 240.68 o -16 3 1 1135.29 1125.40 108.58 o -15 3 1 4914.05 4498.73 295.24 o -14 3 1 1733.01 1580.88 135.95 o -13 3 1 1476.11 1646.79 119.81 o -12 3 1 412.62 395.93 59.20 o -11 3 1 225.12 287.45 59.71 o -10 3 1 25522.55 26743.40 923.27 o -9 3 1 14567.54 15299.12 510.11 o -8 3 1 6453.20 6784.73 231.40 o -7 3 1 3973.89 4375.27 150.92 o -6 3 1 37593.83 39627.92 1417.66 o -5 3 1 13770.38 14349.87 458.64 o -4 3 1 462.66 537.70 30.62 o -3 3 1 7259.33 6565.82 214.33 o -2 3 1 8453.90 8061.00 275.41 o -1 3 1 25108.36 22430.70 929.99 o 0 3 1 7857.84 7470.08 316.00 o 1 3 1 44737.39 45208.50 1965.37 o 2 3 1 1482.95 1405.82 75.82 o 3 3 1 141.73 178.82 20.00 o 4 3 1 11477.71 11375.19 351.94 o 5 3 1 205.28 266.59 23.79 o 6 3 1 100540.23 103082.59 2975.77 o 7 3 1 639.70 648.73 35.36 o 8 3 1 14649.80 14450.94 434.01 o 9 3 1 10412.60 10580.53 329.76 o 10 3 1 33579.05 35587.65 1109.41 o 11 3 1 8398.25 8752.63 320.79 o 12 3 1 3568.58 3726.93 157.37 o 13 3 1 151.90 284.58 70.03 o 14 3 1 117.42 158.06 76.86 o 15 3 1 6241.96 5977.31 324.53 o 16 3 1 2785.31 2510.20 186.07 o -16 4 1 31.68 103.37 91.37 o -15 4 1 622.91 615.90 102.29 o -14 4 1 646.96 665.65 101.29 o -13 4 1 2560.02 2556.60 167.29 o -12 4 1 46.36 32.99 51.92 o -11 4 1 4138.07 4176.60 190.06 o -10 4 1 998.23 962.29 67.58 o -9 4 1 12804.40 13556.70 480.06 o -8 4 1 292.96 393.64 34.92 o -7 4 1 2261.33 2582.60 95.72 o -6 4 1 538.37 566.48 31.22 o -5 4 1 2981.14 2894.21 108.45 o -4 4 1 21519.79 20726.96 710.40 o -3 4 1 3448.09 3198.84 119.01 o -2 4 1 297.87 370.00 29.28 o -1 4 1 16680.46 15339.08 601.03 o 0 4 1 3885.67 3797.84 152.17 o 1 4 1 297.43 326.89 30.24 o 2 4 1 329.37 385.27 21.94 o 3 4 1 15595.50 15095.89 538.85 o 4 4 1 1500.21 1591.32 57.57 o 5 4 1 409.46 366.74 21.99 o 6 4 1 15133.41 15035.53 478.67 o 7 4 1 11847.08 11886.75 387.25 o 8 4 1 253.19 287.53 40.14 o 9 4 1 716.51 726.37 44.75 o 10 4 1 1848.74 1903.74 96.19 o 11 4 1 4462.87 4546.37 211.19 o 12 4 1 4060.01 3931.74 235.01 o 13 4 1 2219.66 2266.78 150.91 o 14 4 1 9.07 -3.75 70.84 o 15 4 1 5653.16 5521.22 349.34 o -15 5 1 73.34 -9.93 88.66 o 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3456.52 211.65 o -13 6 1 2661.65 2592.61 158.95 o -12 6 1 553.67 623.50 83.42 o -11 6 1 240.05 240.83 60.43 o -10 6 1 4792.10 5108.45 217.49 o -9 6 1 3052.73 3197.66 163.06 o -8 6 1 594.71 593.37 79.24 o -7 6 1 8321.82 8588.18 343.40 o -6 6 1 33.92 120.46 38.95 o -5 6 1 678.07 720.76 53.83 o -4 6 1 3841.55 3905.07 190.30 o -3 6 1 25558.12 23466.33 1009.61 o -2 6 1 37186.30 33409.66 1430.45 o -1 6 1 13667.50 12790.62 504.98 o 0 6 1 1221.45 1131.30 55.68 o 1 6 1 34830.72 32361.88 1296.61 o 2 6 1 44461.24 41260.12 1424.05 o 3 6 1 54089.53 50242.93 1961.97 o 4 6 1 3286.12 3105.54 115.23 o 5 6 1 12270.90 11697.06 450.58 o 6 6 1 22396.59 22065.58 778.63 o 7 6 1 26821.04 27944.98 1134.21 o 8 6 1 7948.96 7992.95 346.30 o 9 6 1 27.82 78.22 46.34 o 10 6 1 1652.05 1637.39 105.77 o 11 6 1 5133.44 5607.09 250.00 o 12 6 1 2410.42 2391.44 161.43 o 13 6 1 1.42 -1.01 67.45 o 14 6 1 860.81 750.97 91.38 o 15 6 1 131.09 107.50 79.20 o -14 7 1 221.51 271.58 81.71 o -13 7 1 260.35 434.71 140.22 o -12 7 1 249.46 325.58 76.19 o -11 7 1 2.28 37.69 58.41 o -10 7 1 1802.33 2052.01 107.69 o -9 7 1 20.71 22.99 50.41 o -8 7 1 240.69 185.18 49.58 o -7 7 1 1845.99 1829.53 93.69 o -6 7 1 2734.22 2983.33 147.19 o -5 7 1 14860.00 13810.38 545.54 o -4 7 1 13051.23 12420.53 615.63 o -3 7 1 2763.65 2469.52 111.17 o -2 7 1 3614.81 3185.06 135.09 o -1 7 1 3652.63 3228.11 137.43 o 0 7 1 4918.16 4322.22 172.94 o 1 7 1 6544.37 5792.55 216.09 o 2 7 1 896.74 839.89 35.72 o 3 7 1 2504.29 2486.56 106.29 o 4 7 1 7672.72 7178.66 320.45 o 5 7 1 572.74 674.44 58.56 o 6 7 1 476.78 500.29 53.42 o 7 7 1 478.67 575.78 59.45 o 8 7 1 745.31 753.99 60.17 o 9 7 1 1147.83 1255.08 83.71 o 10 7 1 1435.49 1553.04 129.60 o 11 7 1 4764.40 4783.04 224.72 o 12 7 1 342.94 474.24 74.28 o 13 7 1 158.85 209.01 72.19 o 14 7 1 2561.61 2498.18 154.69 o -14 8 1 2701.91 2621.11 162.34 o -13 8 1 322.16 570.39 90.67 o -12 8 1 3342.82 3812.06 225.72 o -11 8 1 4142.79 4705.26 219.00 o -10 8 1 12430.00 13523.96 566.73 o -9 8 1 263.30 296.03 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