#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209637.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_2209637_Fobs loop_ _publ_author_name 'Liu, Dong-Sheng' 'Huang, Gan-Sheng' 'Luo, Qiu-Yan' 'Xu, Ya-Ping' 'Li, Xin-Fa' _publ_section_title ; Poly[tetramethylammonium [nitratouranyl-\m~3~-selenito]] ; _journal_coeditor_code RZ2040 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1584 _journal_page_last m1585 _journal_volume 62 _journal_year 2006 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.618 _cell_angle_gamma 90.000 _cell_length_a 21.8881 _cell_length_b 6.9501 _cell_length_c 8.3495 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7502 _[local]_cod_data_source_file rz2040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2M in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.95 _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' '-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 4 0 0 41171.18 41002.89 1732.46 o 6 0 0 67063.31 67374.61 2196.31 o 8 0 0 83.45 79.52 24.55 o 10 0 0 65016.99 64020.48 2419.84 o 12 0 0 2177.74 2253.94 91.68 o 14 0 0 18199.96 18063.46 586.22 o 16 0 0 33493.21 34998.26 1108.95 o 18 0 0 2022.97 2092.77 101.39 o 20 0 0 5191.33 5071.34 543.59 o 22 0 0 3548.53 3649.13 195.53 o 24 0 0 169.16 247.24 236.33 o 26 0 0 1285.25 1568.08 306.49 o 1 1 0 29646.09 32473.69 769.25 o 3 1 0 22698.43 24410.49 697.39 o 5 1 0 244.81 308.44 21.49 o 7 1 0 129023.09 127160.63 2866.64 o 9 1 0 66247.49 66146.91 1513.48 o 11 1 0 3062.49 3409.18 128.48 o 13 1 0 13054.15 12582.77 271.26 o 15 1 0 2294.89 2527.30 73.58 o 17 1 0 7209.30 7227.52 268.79 o 19 1 0 2589.93 2609.55 149.75 o 21 1 0 3370.77 3043.13 149.66 o 23 1 0 8006.48 8456.17 380.44 o 25 1 0 1332.98 1439.07 159.59 o 27 1 0 385.87 362.77 157.15 o 0 2 0 232272.56 217845.55 6258.04 o 2 2 0 24844.58 26413.72 625.96 o 4 2 0 12969.51 13678.53 330.35 o 6 2 0 20222.01 20442.85 496.40 o 8 2 0 4239.07 4706.32 108.70 o 10 2 0 21110.70 20598.63 431.83 o 12 2 0 896.83 751.50 69.10 o 14 2 0 19347.21 19204.92 470.77 o 16 2 0 25887.45 25868.74 715.73 o 18 2 0 295.16 248.35 64.14 o 20 2 0 3351.95 3310.04 238.10 o 22 2 0 3233.00 3271.82 145.58 o 24 2 0 299.23 163.11 95.43 o 26 2 0 1234.30 868.74 164.76 o 28 2 0 90.46 66.30 180.37 o 1 3 0 18865.83 19613.55 408.80 o 3 3 0 61939.34 64991.40 1340.08 o 5 3 0 235.47 277.94 27.06 o 7 3 0 115685.12 112744.28 3208.46 o 9 3 0 52068.76 55062.93 1816.28 o 11 3 0 85.82 117.83 52.64 o 13 3 0 20312.12 20028.85 561.19 o 15 3 0 3732.04 3722.06 139.82 o 17 3 0 7293.19 7085.72 385.67 o 19 3 0 2197.33 2427.27 134.10 o 21 3 0 1250.98 1018.50 99.55 o 23 3 0 7268.18 7703.24 377.27 o 25 3 0 1282.12 1805.95 147.98 o 27 3 0 412.61 353.32 183.87 o 0 4 0 102256.85 101070.86 2934.88 o 2 4 0 19140.98 19597.39 411.69 o 4 4 0 11547.61 12114.33 297.97 o 6 4 0 19090.87 18884.76 459.73 o 8 4 0 2426.49 3015.00 156.61 o 10 4 0 13431.34 13697.68 487.42 o 12 4 0 1444.67 1593.84 116.20 o 14 4 0 12808.21 12946.68 622.03 o 16 4 0 17815.78 18248.27 563.37 o 18 4 0 159.93 213.29 77.22 o 20 4 0 2569.94 2372.23 249.16 o 22 4 0 2398.85 2690.61 147.35 o 24 4 0 301.85 197.41 122.54 o 26 4 0 1022.63 1065.46 219.48 o 1 5 0 7806.49 7651.03 236.22 o 3 5 0 11162.58 11320.70 284.26 o 5 5 0 427.02 526.42 43.96 o 7 5 0 36673.78 37205.58 1011.43 o 9 5 0 19830.79 19279.01 539.55 o 11 5 0 1094.30 1193.71 82.33 o 13 5 0 8712.07 8686.23 380.59 o 15 5 0 830.55 886.52 88.75 o 17 5 0 4183.15 4284.76 288.77 o 19 5 0 1691.48 1668.12 193.20 o 21 5 0 1234.67 1198.51 162.09 o 23 5 0 4147.71 4487.20 233.96 o 0 6 0 64128.98 63182.13 3227.71 o 2 6 0 7115.81 7213.61 239.79 o 4 6 0 8288.12 8070.92 215.83 o 6 6 0 14796.15 13836.72 398.50 o 8 6 0 98.97 141.69 63.05 o 10 6 0 14248.14 13846.07 406.64 o 12 6 0 1265.95 1335.50 97.37 o 14 6 0 5945.20 6194.18 219.73 o 16 6 0 10472.17 10546.95 622.35 o 18 6 0 477.85 394.86 109.83 o 20 6 0 2531.39 2626.28 181.45 o 1 7 0 5423.57 5379.90 203.26 o 3 7 0 8118.69 7549.47 319.64 o 5 7 0 35.67 -44.87 95.60 o 7 7 0 15755.45 15933.43 609.89 o 9 7 0 11051.15 11329.66 347.48 o 11 7 0 794.56 697.87 94.21 o 13 7 0 5245.87 5210.51 236.24 o 15 7 0 499.88 462.74 110.11 o 17 7 0 2124.99 2302.01 270.47 o 0 8 0 15221.50 13085.02 1099.88 o 2 8 0 2142.18 1762.41 165.25 o 4 8 0 3144.27 3337.10 212.02 o 6 8 0 4494.04 4449.14 455.05 o 8 8 0 328.35 403.09 144.33 o 10 8 0 4646.50 4503.53 257.28 o 12 8 0 404.97 446.71 160.00 o 14 8 0 2850.36 3406.35 630.57 o 1 9 0 2033.19 2005.48 599.72 o 3 9 0 6017.75 5377.18 517.54 o 5 9 0 3.37 -56.55 165.47 o -24 0 1 90.66 35.42 146.12 o -22 0 1 3142.90 3448.55 314.62 o -20 0 1 459.73 493.88 82.88 o -18 0 1 18478.19 19571.75 597.26 o -16 0 1 14125.01 14940.11 462.41 o -14 0 1 328.46 324.87 56.10 o -12 0 1 33932.87 36470.95 1404.24 o -10 0 1 8193.49 8429.03 264.67 o -8 0 1 13500.88 14294.13 556.22 o -6 0 1 2575.76 2442.23 217.38 o -4 0 1 32291.21 32307.84 1659.85 o 0 0 1 53037.25 58937.78 1954.87 o 2 0 1 9440.14 10687.28 351.66 o 4 0 1 95682.95 98343.16 3195.48 o 6 0 1 12150.30 12852.46 386.83 o 8 0 1 50338.17 49842.46 1461.43 o 10 0 1 11093.18 11252.35 342.86 o 12 0 1 21025.67 19841.20 596.44 o 14 0 1 44000.16 41107.13 1218.44 o 16 0 1 3095.96 2965.77 119.10 o 18 0 1 10740.35 10990.78 741.61 o 20 0 1 10989.14 11145.00 726.24 o 22 0 1 19.86 -9.98 99.86 o 24 0 1 597.00 762.66 282.21 o 26 0 1 4.40 -78.40 273.97 o 28 0 1 1734.68 1798.17 373.98 o -27 1 1 881.90 1368.29 230.09 o -25 1 1 5239.30 6473.02 376.65 o -23 1 1 2331.85 2411.72 269.74 o -21 1 1 3206.88 3379.81 183.92 o -19 1 1 6656.26 6982.68 170.57 o -17 1 1 128.81 108.21 42.88 o -15 1 1 4820.07 4657.46 128.75 o -13 1 1 944.16 991.15 45.97 o -11 1 1 37048.52 36196.88 756.17 o -9 1 1 71524.16 69075.45 1424.90 o -7 1 1 6462.92 6896.72 152.64 o -5 1 1 22217.22 22919.68 476.46 o -3 1 1 94921.63 97573.48 2321.70 o -1 1 1 10937.81 11249.88 235.41 o 1 1 1 62466.50 69592.36 3400.56 o 3 1 1 3807.24 3999.52 114.21 o 5 1 1 117204.44 118181.44 2644.93 o 7 1 1 84495.06 81987.68 1688.59 o 9 1 1 2069.26 2125.61 57.63 o 11 1 1 49056.23 46873.61 1025.26 o 13 1 1 12288.42 11634.92 323.07 o 15 1 1 4174.92 3938.71 112.75 o 17 1 1 4039.60 4099.35 154.50 o 19 1 1 1243.20 1281.65 83.69 o 21 1 1 13702.44 13976.75 811.00 o 23 1 1 2699.75 3212.37 338.68 o 25 1 1 764.51 764.56 130.65 o 27 1 1 3018.47 3027.89 301.92 o -28 2 1 831.80 949.09 244.34 o -26 2 1 754.88 671.78 205.14 o -24 2 1 282.86 314.95 113.20 o -22 2 1 2901.64 2738.20 198.66 o -20 2 1 168.26 370.26 81.92 o -18 2 1 15593.85 15787.55 642.34 o -16 2 1 19047.61 19815.85 555.37 o -14 2 1 1003.89 925.33 54.55 o -12 2 1 24950.70 25540.29 809.58 o -10 2 1 10910.65 11445.88 249.23 o -8 2 1 7300.05 7092.52 157.14 o -6 2 1 11856.36 11875.15 253.05 o -4 2 1 37033.56 37545.31 776.57 o -2 2 1 128460.42 131013.51 2704.63 o 0 2 1 40140.60 42479.18 880.46 o 2 2 1 6785.85 6830.88 146.13 o 4 2 1 90583.11 95351.13 3163.81 o 6 2 1 296.79 188.54 27.15 o 8 2 1 29958.07 32033.49 667.88 o 10 2 1 5319.61 5269.93 122.60 o 12 2 1 20022.63 19200.82 447.67 o 14 2 1 45772.96 42989.88 1719.06 o 16 2 1 410.68 422.54 67.03 o 18 2 1 10023.30 9060.94 278.09 o 20 2 1 9765.84 9810.80 370.13 o 22 2 1 44.53 38.91 85.90 o 24 2 1 1267.68 1030.84 136.56 o 26 2 1 10.95 -73.52 136.19 o -27 3 1 478.22 650.58 167.15 o -25 3 1 4398.04 4994.14 259.53 o -23 3 1 1177.42 1057.44 128.14 o -21 3 1 1961.27 2091.16 180.54 o -19 3 1 4540.98 4692.14 187.21 o -17 3 1 251.02 271.88 72.06 o -15 3 1 7285.37 7603.32 485.17 o -13 3 1 94.95 83.29 49.22 o -11 3 1 22806.77 22900.03 558.49 o -9 3 1 49117.29 49301.02 1025.10 o -7 3 1 8271.67 8224.56 179.73 o -5 3 1 40672.45 41413.48 859.34 o -3 3 1 35453.62 36053.11 748.48 o -1 3 1 3338.59 3263.68 118.24 o 1 3 1 37012.12 36747.43 763.63 o 3 3 1 437.24 413.36 52.47 o 5 3 1 101633.89 103445.70 2455.47 o 7 3 1 44822.38 43885.21 1188.12 o 9 3 1 86.95 128.53 38.34 o 11 3 1 30901.41 28003.42 768.61 o 13 3 1 15698.73 14779.09 423.05 o 15 3 1 4325.18 3887.97 145.26 o 17 3 1 2210.65 2263.55 108.51 o 19 3 1 345.68 406.64 92.66 o 21 3 1 8859.19 9282.74 299.01 o 23 3 1 2707.92 2876.90 167.18 o 25 3 1 783.42 846.38 152.12 o -26 4 1 578.23 532.66 210.75 o -24 4 1 303.03 428.74 132.58 o -22 4 1 1992.47 2089.39 149.39 o -20 4 1 94.66 171.18 97.92 o -18 4 1 10312.23 10116.92 555.27 o -16 4 1 12694.73 13371.70 725.13 o -14 4 1 1277.03 1420.52 99.83 o -12 4 1 16471.82 16752.50 418.53 o -10 4 1 5534.09 5682.62 189.07 o -8 4 1 6886.76 6639.74 177.33 o -6 4 1 9998.47 10224.35 257.62 o -4 4 1 18594.43 19296.51 407.31 o -2 4 1 66404.03 67238.84 1389.81 o 0 4 1 22194.05 21880.63 458.14 o 2 4 1 5729.92 5318.67 120.75 o 4 4 1 50337.19 49710.99 1185.10 o 6 4 1 414.78 446.51 43.47 o 8 4 1 14960.69 14991.85 423.63 o 10 4 1 4343.39 4048.23 141.96 o 12 4 1 10086.21 10001.30 299.02 o 14 4 1 29081.39 28080.83 778.15 o 16 4 1 390.00 363.96 74.62 o 18 4 1 6027.26 5642.84 205.21 o 20 4 1 6364.20 6275.14 291.34 o 22 4 1 21.01 -39.81 95.82 o 24 4 1 1127.23 1056.73 129.36 o -23 5 1 1037.66 1012.25 188.30 o -21 5 1 1659.37 1779.94 263.75 o -19 5 1 4051.03 4294.44 290.21 o -17 5 1 51.94 3.48 84.83 o -15 5 1 4751.75 4886.93 370.59 o -13 5 1 1055.55 980.85 85.99 o -11 5 1 11961.66 11964.06 471.89 o -9 5 1 30015.07 29459.10 861.42 o -7 5 1 2571.76 2841.71 136.64 o -5 5 1 15158.05 15257.74 457.96 o -3 5 1 21380.24 21882.71 529.14 o -1 5 1 2255.47 2236.91 66.63 o 1 5 1 16903.83 16642.90 406.46 o 3 5 1 205.02 238.95 41.05 o 5 5 1 36483.37 36568.79 994.68 o 7 5 1 23822.80 22903.52 736.77 o 9 5 1 1063.41 1224.12 110.76 o 11 5 1 18420.75 17722.04 503.65 o 13 5 1 4685.99 4398.41 192.22 o 15 5 1 3007.70 3179.76 140.50 o 17 5 1 2769.58 2839.39 179.20 o 19 5 1 531.39 515.33 102.56 o 21 5 1 6606.36 6284.62 242.69 o 23 5 1 1489.81 1487.45 143.28 o -22 6 1 1483.26 1822.23 504.95 o -20 6 1 31.07 34.78 125.31 o -18 6 1 5918.53 6755.80 409.42 o -16 6 1 5312.42 6211.95 577.50 o -14 6 1 351.06 335.52 89.81 o -12 6 1 11540.28 12456.56 531.11 o -10 6 1 2362.01 2640.15 122.71 o -8 6 1 6654.05 6971.35 226.41 o -6 6 1 4725.43 4793.43 145.74 o -4 6 1 3775.92 3909.41 150.97 o -2 6 1 38788.52 38276.61 1230.02 o 0 6 1 10613.94 10516.12 332.73 o 2 6 1 6189.86 5957.49 205.78 o 4 6 1 19945.72 19643.51 550.02 o 6 6 1 1581.66 1480.25 92.11 o 8 6 1 11031.38 10138.15 308.55 o 10 6 1 3264.83 2906.86 127.26 o 12 6 1 5411.44 5283.09 496.14 o 14 6 1 12533.87 12271.36 490.73 o 16 6 1 867.71 656.83 157.53 o 18 6 1 3835.34 3471.82 219.58 o 20 6 1 3408.23 3133.08 192.67 o -19 7 1 2050.34 2469.06 308.94 o -17 7 1 6.47 105.95 122.40 o -15 7 1 2619.69 2754.04 459.40 o -13 7 1 799.84 1055.61 112.44 o -11 7 1 5907.37 6201.68 315.71 o -9 7 1 14275.13 14361.57 576.40 o -7 7 1 421.17 496.28 114.14 o -5 7 1 8108.22 7542.19 325.00 o -3 7 1 11126.71 11201.06 362.51 o -1 7 1 1645.60 1610.23 120.35 o 1 7 1 10750.32 10279.10 417.58 o 3 7 1 13.23 -54.00 102.01 o 5 7 1 13562.31 12631.16 499.49 o 7 7 1 13352.63 12125.75 483.32 o 9 7 1 377.45 433.34 83.27 o 11 7 1 8926.67 8762.97 454.79 o 13 7 1 2234.23 2303.15 135.30 o 15 7 1 1069.26 1177.36 125.23 o 17 7 1 2037.46 2089.52 153.10 o -14 8 1 239.47 262.39 175.30 o -12 8 1 5257.47 4557.85 425.15 o -10 8 1 1335.00 1282.04 160.00 o -8 8 1 2810.93 2845.60 328.83 o -6 8 1 3417.16 3634.58 245.31 o -4 8 1 1277.73 980.64 147.16 o -2 8 1 12842.39 12728.92 879.71 o 0 8 1 3657.90 3433.90 286.72 o 2 8 1 2755.64 2790.76 197.01 o 4 8 1 8260.19 8207.40 370.58 o 6 8 1 89.81 24.13 128.83 o 8 8 1 4973.04 5081.58 280.87 o 10 8 1 1278.87 1221.79 193.45 o 12 8 1 2735.95 2769.39 224.13 o 14 8 1 6112.38 6568.06 350.52 o -5 9 1 5128.95 4452.11 688.26 o -3 9 1 3799.56 3425.52 442.90 o -1 9 1 680.47 602.35 372.48 o 1 9 1 5401.91 5608.17 515.34 o 3 9 1 171.31 122.74 160.14 o 5 9 1 6636.10 6548.08 447.04 o -24 0 2 2149.23 2272.61 207.15 o -22 0 2 79.46 46.55 102.82 o -20 0 2 10591.17 11481.18 420.12 o -18 0 2 11615.66 12897.78 419.49 o -16 0 2 1190.44 1419.82 89.55 o -14 0 2 26934.49 28369.06 1002.52 o -12 0 2 25143.37 27545.28 1056.26 o -10 0 2 4478.87 4288.00 185.10 o -8 0 2 12984.14 13447.25 415.12 o -6 0 2 10543.43 9793.76 460.07 o -4 0 2 113922.48 106062.43 3451.79 o -2 0 2 104398.18 112760.95 3904.61 o 0 0 2 55026.39 59534.79 1733.66 o 2 0 2 109941.21 111075.02 3227.24 o 4 0 2 37064.23 37870.73 1224.05 o 6 0 2 30629.03 31227.27 916.89 o 8 0 2 33344.10 33046.91 977.49 o 10 0 2 17721.83 17672.49 531.75 o 12 0 2 36024.49 33769.34 997.42 o 14 0 2 6449.24 6027.46 371.79 o 16 0 2 15598.06 15153.34 601.17 o 18 0 2 27949.45 26638.89 984.30 o 20 0 2 778.07 725.30 101.26 o 22 0 2 1533.04 1628.44 304.04 o 24 0 2 451.96 488.02 306.27 o 26 0 2 1716.97 1640.25 376.87 o -27 1 2 2024.80 2188.86 249.24 o -25 1 2 1435.82 1299.65 157.55 o -23 1 2 1529.57 2017.15 523.55 o -21 1 2 7723.15 7687.94 217.20 o -19 1 2 2881.70 2653.01 99.55 o -17 1 2 3475.86 3713.19 107.50 o -15 1 2 1198.60 1190.69 58.80 o -13 1 2 13513.81 13772.96 304.21 o -11 1 2 48889.71 48653.26 1066.00 o -9 1 2 2903.46 3081.59 83.47 o -7 1 2 25086.91 23171.36 492.95 o -5 1 2 30583.11 30117.35 743.51 o -3 1 2 6481.83 6944.93 150.41 o -1 1 2 23657.83 23269.67 487.28 o 1 1 2 2524.26 2623.18 72.81 o 3 1 2 30823.17 31497.44 3022.33 o 5 1 2 48430.38 46764.18 1166.55 o 7 1 2 495.52 479.92 28.11 o 9 1 2 74738.08 73654.07 1638.22 o 11 1 2 27739.18 26103.33 548.74 o 13 1 2 893.16 922.28 56.52 o 15 1 2 9470.19 9247.97 343.64 o 17 1 2 712.61 672.73 57.26 o 19 1 2 15140.76 13525.14 521.43 o 21 1 2 3167.17 3391.00 189.73 o 23 1 2 1307.62 1273.73 176.01 o 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