#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/12/2221217.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_2221217_Fobs loop_ _publ_author_name 'Wells, Daniel M.' 'Skanthakumar, S.' 'Soderholm, L.' 'Ibers, James A.' _publ_section_title ; Neptunium(III) copper(I) diselenide ; _journal_coeditor_code WM2219 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i14 _journal_volume 65 _journal_year 2009 _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 97.156 _cell_angle_gamma 90.000 _cell_length_a 6.6796 _cell_length_b 7.4384 _cell_length_c 7.1066 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.6372 _[local]_cod_data_source_file wm2219Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 353.08 _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 0 227.02 452.89 42.95 o 2 0 0 2790.03 3625.71 99.38 o 3 0 0 43769.88 46002.48 1047.48 o 4 0 0 9173.21 10777.77 253.55 o 5 0 0 58471.14 63209.07 1855.15 o 6 0 0 6043.66 6932.72 222.22 o 7 0 0 6660.47 7695.62 311.29 o 8 0 0 31547.53 33686.27 1038.86 o 9 0 0 672.04 816.57 93.66 o 10 0 0 18803.82 18330.40 623.13 o 1 1 0 946.00 1163.92 30.65 o 2 1 0 1943.91 2488.35 65.31 o 3 1 0 21174.19 22895.81 450.10 o 4 1 0 12662.13 14731.91 234.49 o 5 1 0 9414.02 10821.77 200.08 o 6 1 0 7365.80 8200.42 250.04 o 7 1 0 578.99 619.99 58.38 o 8 1 0 2429.88 2710.74 113.73 o 9 1 0 126.32 115.36 34.10 o 10 1 0 3.41 3.80 25.89 o 0 2 0 10586.88 11325.93 372.33 o 1 2 0 68.13 168.55 35.71 o 2 2 0 54909.20 52916.00 791.30 o 3 2 0 25366.47 27759.52 433.27 o 4 2 0 2898.60 3285.20 69.72 o 5 2 0 44891.66 46221.48 794.70 o 6 2 0 21640.87 23636.98 431.95 o 7 2 0 1520.80 1823.72 80.37 o 8 2 0 3402.91 3672.27 169.91 o 9 2 0 391.73 370.46 53.65 o 10 2 0 5131.26 5678.60 379.28 o 1 3 0 81507.48 71188.42 1893.79 o 2 3 0 15285.62 15961.42 237.95 o 3 3 0 3895.89 4158.85 85.57 o 4 3 0 17117.27 17732.35 325.17 o 5 3 0 1.83 33.36 18.39 o 6 3 0 21323.78 22321.05 501.50 o 7 3 0 539.50 554.22 52.41 o 8 3 0 628.77 665.80 55.43 o 9 3 0 20777.50 21936.10 817.93 o 10 3 0 3937.12 3929.28 302.08 o 0 4 0 487.84 569.64 28.17 o 1 4 0 42876.00 41848.97 671.03 o 2 4 0 5854.66 6376.22 126.00 o 3 4 0 5673.14 6291.91 120.07 o 4 4 0 1949.90 2139.30 71.01 o 5 4 0 4650.51 4803.15 135.21 o 6 4 0 2645.91 2785.70 91.42 o 7 4 0 11097.48 10977.88 236.86 o 8 4 0 3227.62 3150.94 133.83 o 9 4 0 121.54 61.77 39.10 o 1 5 0 33588.85 34150.70 495.19 o 2 5 0 3501.41 3943.05 78.12 o 3 5 0 11899.59 12983.86 259.41 o 4 5 0 65042.38 63548.85 1380.15 o 5 5 0 532.27 630.22 47.89 o 6 5 0 8689.14 8587.43 209.63 o 7 5 0 18085.62 17359.07 371.79 o 8 5 0 82.69 165.47 41.32 o 9 5 0 7897.61 8048.35 243.11 o 0 6 0 5594.16 6022.29 190.38 o 1 6 0 5028.32 5256.45 121.15 o 2 6 0 1284.06 1399.01 51.01 o 3 6 0 115.09 145.45 26.93 o 4 6 0 943.44 934.47 58.96 o 5 6 0 318.57 370.03 40.73 o 6 6 0 21.70 64.12 32.85 o 7 6 0 4415.64 4478.96 141.06 o 8 6 0 34.94 17.05 29.89 o 1 7 0 9245.30 9697.84 201.98 o 2 7 0 42786.83 42249.23 779.59 o 3 7 0 16942.90 17480.11 406.00 o 4 7 0 1672.93 1846.39 99.54 o 5 7 0 1329.19 1384.75 107.74 o 6 7 0 5962.48 5795.55 186.73 o 7 7 0 12122.43 12040.28 321.27 o 8 7 0 6237.21 6895.98 455.59 o 0 8 0 5133.77 5445.45 196.39 o 1 8 0 2539.76 2695.64 92.93 o 2 8 0 10104.13 10618.91 241.71 o 3 8 0 12422.69 12640.06 404.62 o 4 8 0 2434.70 2672.80 115.09 o 5 8 0 5815.61 6055.18 195.59 o 6 8 0 5934.30 5960.85 197.87 o 7 8 0 1730.63 1904.84 128.99 o 1 9 0 1733.07 1818.03 79.43 o 2 9 0 2141.15 2341.32 106.49 o 3 9 0 2056.34 2124.07 102.44 o 4 9 0 1832.23 1958.51 103.70 o 5 9 0 400.03 375.66 54.98 o 6 9 0 1215.91 1314.83 94.58 o 0 10 0 11672.54 12492.20 524.02 o 1 10 0 2806.62 2910.96 114.36 o 2 10 0 8438.06 8841.00 321.85 o 3 10 0 14558.06 15197.22 392.55 o 4 10 0 1731.32 1968.41 110.56 o 1 11 0 94.95 157.15 54.27 o 2 11 0 6035.93 6177.44 226.88 o 3 11 0 3843.10 4362.53 451.61 o -10 1 1 6197.06 5985.44 190.30 o -9 1 1 4143.22 4080.30 145.21 o -8 1 1 3320.87 3291.16 155.45 o -7 1 1 36665.60 34776.00 751.69 o -6 1 1 2482.14 2479.87 79.11 o -5 1 1 11735.25 12072.76 219.19 o -4 1 1 25038.91 26190.28 534.99 o -3 1 1 19516.98 20993.64 521.53 o -2 1 1 124665.74 102276.75 1945.96 o -1 1 1 19502.77 19971.35 392.10 o 0 1 1 1369.63 1640.35 59.99 o 1 1 1 54358.50 48267.41 774.58 o 2 1 1 23078.87 22868.37 357.77 o 3 1 1 56823.77 51035.93 783.05 o 4 1 1 16686.31 16824.53 295.79 o 5 1 1 249.65 323.65 28.15 o 6 1 1 24344.22 24201.28 488.62 o 7 1 1 12330.91 12752.05 288.85 o 8 1 1 7491.36 7482.22 279.76 o 9 1 1 9562.92 9286.85 262.32 o -10 2 1 249.86 252.83 51.52 o -9 2 1 607.91 640.27 61.80 o -8 2 1 8325.38 8182.18 234.73 o -7 2 1 2373.14 2632.85 113.15 o -6 2 1 10389.86 10704.65 226.47 o -5 2 1 7280.11 7842.72 195.26 o -4 2 1 38.52 51.00 14.71 o -3 2 1 2625.03 3139.81 71.20 o -2 2 1 19680.12 19828.55 322.17 o -1 2 1 52353.86 46325.80 966.92 o 0 2 1 4750.99 4865.29 83.66 o 1 2 1 4.12 52.05 9.61 o 2 2 1 10120.39 10718.52 180.28 o 3 2 1 54649.88 49831.35 763.95 o 4 2 1 25136.83 24022.10 392.00 o 5 2 1 99.69 155.87 25.78 o 6 2 1 5336.66 5603.61 159.53 o 7 2 1 3438.07 3258.42 156.51 o 8 2 1 7981.11 8282.11 368.57 o 9 2 1 8279.77 8290.80 260.69 o -10 3 1 952.00 1017.72 154.89 o -9 3 1 10405.99 10062.62 279.03 o -8 3 1 5441.84 5507.42 183.26 o -7 3 1 2287.60 2325.27 83.58 o -6 3 1 18732.49 18925.18 361.07 o -5 3 1 1656.71 1767.75 67.48 o -4 3 1 19633.35 20154.50 332.95 o -3 3 1 3251.04 3201.82 78.86 o -2 3 1 17.87 60.59 18.24 o -1 3 1 34978.95 32955.79 511.42 o 0 3 1 31203.64 28268.55 461.61 o 1 3 1 27627.29 26736.52 385.25 o 2 3 1 4176.47 4257.15 77.29 o 3 3 1 3342.93 3383.63 75.89 o 4 3 1 29788.55 28084.40 488.70 o 5 3 1 498.14 520.65 41.03 o 6 3 1 1639.59 1690.77 69.88 o 7 3 1 1610.28 1576.55 97.24 o 8 3 1 3948.42 3690.77 125.94 o 9 3 1 3979.62 3793.21 147.13 o -9 4 1 37.63 124.07 44.09 o -8 4 1 9180.43 8718.73 253.29 o -7 4 1 2252.45 2246.70 84.27 o -6 4 1 25459.96 24032.20 444.68 o -5 4 1 2512.93 2526.04 82.90 o -4 4 1 30.38 73.36 15.78 o -3 4 1 84166.25 76394.55 1146.17 o -2 4 1 18238.77 19187.21 355.36 o -1 4 1 18125.57 18286.13 317.69 o 0 4 1 23233.99 22776.25 500.21 o 1 4 1 9969.49 9924.43 159.16 o 2 4 1 40936.59 38015.59 547.51 o 3 4 1 1797.71 1980.91 55.22 o 4 4 1 10938.73 11043.23 219.13 o 5 4 1 31519.68 29370.84 518.81 o 6 4 1 1967.59 2094.48 92.71 o 7 4 1 16507.19 15442.42 350.34 o 8 4 1 11623.45 10997.76 270.73 o 9 4 1 13.46 56.38 33.78 o -9 5 1 642.46 689.70 106.31 o -8 5 1 196.33 252.45 48.46 o -7 5 1 3048.32 3043.04 126.89 o -6 5 1 573.46 660.15 57.05 o -5 5 1 740.40 829.22 54.81 o -4 5 1 6360.72 6450.59 161.04 o -3 5 1 3736.31 3899.47 107.86 o -2 5 1 66.13 121.63 16.25 o -1 5 1 5099.54 5296.19 123.45 o 0 5 1 9351.73 9349.63 180.66 o 1 5 1 1275.18 1270.07 37.83 o 2 5 1 12124.64 11931.46 193.71 o 3 5 1 2926.02 3024.09 81.59 o 4 5 1 31.90 56.69 35.35 o 5 5 1 203.93 240.16 29.72 o 6 5 1 10046.39 9655.14 211.36 o 7 5 1 467.59 509.31 52.13 o 8 5 1 3526.74 3325.69 137.50 o 9 5 1 555.40 557.91 84.47 o -8 6 1 17715.14 16604.81 410.10 o -7 6 1 1319.36 1397.68 93.81 o -6 6 1 5296.00 5349.39 157.06 o -5 6 1 36084.06 34821.79 675.75 o -4 6 1 86.26 102.87 34.96 o -3 6 1 12597.60 12932.65 248.71 o -2 6 1 14.39 64.92 16.98 o -1 6 1 7990.08 8028.98 196.66 o 0 6 1 54159.86 49658.11 762.67 o 1 6 1 3518.69 3488.26 91.23 o 2 6 1 47225.27 43548.54 791.89 o 3 6 1 17616.64 17187.24 392.34 o 4 6 1 868.58 927.76 54.69 o 5 6 1 27990.60 26032.83 515.66 o 6 6 1 1.76 37.85 25.77 o 7 6 1 6055.77 5645.51 163.37 o 8 6 1 1570.13 1431.48 96.44 o -8 7 1 7.39 128.07 59.45 o -7 7 1 4.97 32.53 27.61 o -6 7 1 263.39 265.10 43.50 o -5 7 1 7111.07 7063.38 192.26 o -4 7 1 11742.22 12060.12 278.12 o -3 7 1 67.05 115.20 30.22 o -2 7 1 5430.40 5487.88 141.85 o -1 7 1 25133.10 24446.12 471.87 o 0 7 1 4.46 14.92 15.25 o 1 7 1 253.45 357.83 50.28 o 2 7 1 69.14 74.21 28.93 o 3 7 1 3133.04 3029.55 113.09 o 4 7 1 3664.35 3737.56 133.32 o 5 7 1 4828.26 4925.52 163.36 o 6 7 1 7585.66 7078.35 213.30 o 7 7 1 6771.47 6574.72 210.42 o -7 8 1 348.92 280.12 52.25 o -6 8 1 96.59 85.26 35.05 o -5 8 1 12304.69 12402.67 328.56 o -4 8 1 14896.28 15753.22 392.56 o -3 8 1 12198.98 12095.69 330.93 o -2 8 1 9713.33 10092.70 274.26 o -1 8 1 11.82 48.10 21.52 o 0 8 1 23486.02 22596.89 418.43 o 1 8 1 689.59 701.69 47.72 o 2 8 1 7.64 35.41 24.03 o 3 8 1 881.39 1042.34 70.78 o 4 8 1 6323.64 6087.46 192.58 o 5 8 1 14962.39 15060.71 379.19 o 6 8 1 34.58 71.10 33.61 o 7 8 1 4004.53 4250.27 317.55 o -6 9 1 9901.38 10592.26 304.76 o -5 9 1 10.80 113.41 57.78 o -4 9 1 14761.59 14400.65 375.29 o -3 9 1 89.85 87.66 33.69 o -2 9 1 4319.40 4194.83 227.88 o -1 9 1 1674.99 1655.79 75.52 o 0 9 1 2561.43 2453.72 97.83 o 1 9 1 56395.27 51618.87 956.63 o 2 9 1 84.39 64.39 36.77 o 3 9 1 2121.31 2117.27 104.09 o 4 9 1 16230.01 15922.01 401.47 o 5 9 1 2743.54 2859.74 128.84 o 6 9 1 11905.24 12556.03 691.75 o -4 10 1 4330.95 4589.01 176.68 o -3 10 1 131.18 123.92 39.99 o -2 10 1 959.33 1080.17 80.40 o -1 10 1 2660.42 2654.42 104.50 o 0 10 1 308.47 339.52 44.85 o 1 10 1 82.11 70.33 34.44 o 2 10 1 5256.31 5380.89 185.24 o 3 10 1 1978.83 2075.64 110.56 o 4 10 1 784.09 830.73 77.71 o -3 11 1 3.80 94.16 150.41 o -2 11 1 9905.21 9905.56 447.02 o -1 11 1 17170.83 16570.73 460.26 o 0 11 1 8.76 52.24 34.27 o 1 11 1 6825.53 6527.91 233.20 o 2 11 1 114.35 86.20 41.87 o 3 11 1 4663.32 5036.23 479.89 o -10 0 2 7640.60 7609.26 315.66 o -9 0 2 16196.35 15261.42 529.73 o -8 0 2 3997.40 3898.25 253.70 o -7 0 2 3549.51 3538.17 180.74 o -6 0 2 34764.09 32319.16 789.20 o -5 0 2 66809.05 57595.87 1370.10 o -4 0 2 20403.49 20019.48 615.87 o -3 0 2 34000.79 33727.88 1403.89 o -2 0 2 16736.56 17127.20 609.35 o -1 0 2 15976.67 15469.71 371.45 o 0 0 2 17893.88 19132.54 452.94 o 1 0 2 36276.10 36364.36 723.20 o 2 0 2 102949.85 87336.98 1780.71 o 3 0 2 4172.92 4454.36 123.62 o 4 0 2 24526.93 24021.06 517.60 o 5 0 2 58248.37 53716.50 1318.11 o 6 0 2 4207.22 4210.89 165.76 o 7 0 2 16112.73 16393.38 568.43 o 8 0 2 11.43 106.90 70.91 o 9 0 2 473.62 753.82 96.46 o -10 1 2 1443.32 1469.56 86.57 o -9 1 2 9436.84 8957.41 248.56 o -8 1 2 8.53 -2.46 34.24 o -7 1 2 250.02 278.96 60.54 o -6 1 2 83.04 91.11 22.42 o -5 1 2 4676.68 4836.10 108.04 o -4 1 2 6809.40 6981.41 125.19 o -3 1 2 44140.20 43126.48 988.48 o -2 1 2 8822.70 9471.38 145.70 o -1 1 2 9859.48 10394.46 162.82 o 0 1 2 629.29 659.13 19.16 o 1 1 2 67731.80 59116.99 822.82 o 2 1 2 2376.95 2390.97 56.59 o 3 1 2 17993.45 16906.49 282.12 o 4 1 2 530.99 696.52 37.61 o 5 1 2 3750.62 3861.26 109.64 o 6 1 2 8223.44 8617.13 215.90 o 7 1 2 4423.26 4651.88 161.42 o 8 1 2 504.44 548.36 59.69 o 9 1 2 9900.01 9847.34 362.08 o -10 2 2 2443.79 2496.73 127.34 o -9 2 2 3389.66 3529.73 135.86 o -8 2 2 20387.79 19521.54 460.53 o -7 2 2 612.96 595.20 43.93 o -6 2 2 2008.99 1985.01 73.50 o -5 2 2 2831.20 2999.04 78.66 o -4 2 2 13578.70 13982.11 239.61 o -3 2 2 44481.70 44391.02 676.17 o -2 2 2 3479.22 3544.74 63.97 o -1 2 2 43727.21 41577.55 592.40 o 0 2 2 107326.57 87047.61 1885.89 o 1 2 2 71.04 111.83 15.13 o 2 2 2 22118.43 22698.38 331.20 o 3 2 2 2283.34 2467.20 62.82 o 4 2 2 2111.94 2302.51 66.68 o 5 2 2 12522.06 12540.08 305.43 o 6 2 2 9555.24 9729.18 239.78 o 7 2 2 20787.94 20186.04 428.17 o 8 2 2 7798.77 7559.27 229.91 o 9 2 2 1621.79 1659.39 96.63 o -9 3 2 3753.96 3594.51 140.27 o -8 3 2 12616.74 11989.84 316.28 o -7 3 2 9914.80 9401.70 210.35 o -6 3 2 2283.99 2272.41 80.00 o -5 3 2 12752.13 12926.97 230.45 o -4 3 2 68852.20 64167.25 1180.63 o -3 3 2 973.96 1078.48 36.84 o -2 3 2 2074.28 2202.52 47.52 o -1 3 2 6034.07 6269.31 111.19 o 0 3 2 6448.00 6584.91 116.87 o 1 3 2 47454.28 44102.46 622.12 o 2 3 2 21423.07 20670.88 306.26 o 3 3 2 26364.76 25938.60 415.54 o 4 3 2 33619.20 32039.27 514.05 o 5 3 2 20.80 71.71 23.19 o 6 3 2 26919.52 24916.66 510.78 o 7 3 2 1.10 50.52 28.61 o 8 3 2 115.48 128.38 34.51 o 9 3 2 2148.71 2116.12 109.00 o -9 4 2 152.30 217.71 55.15 o -8 4 2 1182.75 1208.74 85.51 o -7 4 2 676.28 764.11 58.97 o -6 4 2 19463.24 19329.89 481.45 o -5 4 2 679.28 800.86 51.05 o -4 4 2 1988.60 2090.87 63.86 o -3 4 2 9355.60 9767.87 213.36 o -2 4 2 3498.13 3525.63 81.92 o -1 4 2 1563.42 1750.73 46.10 o 0 4 2 2354.69 2347.35 54.81 o 1 4 2 3797.77 3795.26 71.80 o 2 4 2 10089.44 10146.52 164.82 o 3 4 2 3783.92 3819.88 87.29 o 4 4 2 12053.02 12140.32 239.34 o 5 4 2 4678.86 4734.69 122.82 o 6 4 2 2065.75 2080.55 78.34 o 7 4 2 160.33 194.35 37.65 o 8 4 2 1574.23 1526.02 85.13 o 9 4 2 3232.20 3201.51 138.05 o -9 5 2 7851.41 7440.47 274.63 o -8 5 2 178.57 210.55 43.99 o -7 5 2 11017.39 10460.53 323.71 o -6 5 2 6723.15 6910.96 184.73 o -5 5 2 22129.40 23219.94 685.27 o -4 5 2 2315.16 2459.46 73.62 o -3 5 2 623.96 732.26 36.64 o -2 5 2 72432.12 67532.72 1095.45 o -1 5 2 19559.50 18877.82 306.31 o 0 5 2 28813.14 27988.58 440.26 o 1 5 2 21598.70 20742.63 334.35 o 2 5 2 17856.95 17363.69 267.78 o 3 5 2 32388.19 31305.24 540.49 o 4 5 2 1585.62 1805.31 100.40 o 5 5 2 6714.62 6655.29 157.76 o 6 5 2 15411.43 14656.62 447.07 o 7 5 2 2406.93 2270.38 99.58 o 8 5 2 21161.80 19423.89 473.95 o -8 6 2 1658.30 1764.89 105.89 o -7 6 2 4081.99 3990.91 136.21 o -6 6 2 252.82 242.86 39.19 o -5 6 2 6574.13 6781.19 178.45 o -4 6 2 6.84 74.75 31.04 o -3 6 2 7000.16 6941.18 151.33 o -2 6 2 2298.91 2284.77 72.19 o -1 6 2 8520.78 8622.62 160.40 o 0 6 2 6240.59 6395.30 127.25 o 1 6 2 9587.46 9201.24 170.47 o 2 6 2 3910.11 3894.57 101.88 o 3 6 2 602.85 688.03 42.72 o 4 6 2 440.68 522.32 72.44 o 5 6 2 15134.66 14475.08 461.54 o 6 6 2 627.40 659.72 59.78 o 7 6 2 316.41 344.57 60.66 o 8 6 2 4.28 61.12 43.55 o -8 7 2 16.21 43.77 32.51 o -7 7 2 22697.97 21882.83 466.02 o -6 7 2 1.42 70.43 31.97 o -5 7 2 9038.28 8367.03 213.79 o -4 7 2 11952.08 12005.16 273.90 o -3 7 2 1897.40 1926.32 67.79 o -2 7 2 23496.88 22831.68 420.53 o -1 7 2 1622.30 1618.86 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