#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:30 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180897 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/37/2103749.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_2103749_Fobs loop_ _publ_author_name 'de Matos Gomes, E.' 'Nogueira, E.' 'Fernandes, I.' 'Belsley, M.' 'Paix\~ao, J. A.' 'Matos Beja, A.' 'Ramos Silva, M.' 'Mart\'in-Gil, J.' 'Mart\'in-Gil, F.' 'Mano, J. F.' _publ_section_title ; Synthesis, structure, thermal and non-linear optical properties of L-argininium hydrogen selenite ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 828 _journal_page_last 832 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.680 _cell_angle_gamma 90.000 _cell_length_a 22.4930 _cell_length_b 5.1624 _cell_length_c 9.7300 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7112 _cod_data_source_file na0124arginsup2.hkl _cod_data_source_block argin #BEGIN Tags that were not found in dictionaries: _shelx_title ' ARGININIUM HYDROGENSELENITE hydrate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.26 _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 0 -6 0 1108.24 1085.11 15.14 o 2 -6 0 1011.50 987.00 12.38 o 4 -6 0 739.11 715.15 12.75 o 1 -5 0 110.33 105.20 11.45 o 3 -5 0 348.47 340.44 7.54 o 5 -5 0 532.26 533.70 19.61 o 7 -5 0 227.27 217.59 7.68 o 9 -5 0 110.01 109.14 7.74 o 11 -5 0 73.16 78.47 8.07 o 13 -5 0 150.06 151.88 8.60 o 15 -5 0 26.34 -9.87 16.67 o 0 -4 0 2346.35 2309.97 20.01 o 2 -4 0 2904.14 2930.17 19.36 o 4 -4 0 5700.61 5714.08 19.95 o 6 -4 0 2568.28 2575.47 41.86 o 8 -4 0 5551.59 5595.49 50.79 o 10 -4 0 3155.95 3182.97 17.89 o 12 -4 0 1553.61 1545.91 11.05 o 14 -4 0 2302.15 2259.51 16.02 o 16 -4 0 1104.05 1076.22 13.27 o 18 -4 0 433.89 416.13 9.19 o 20 -4 0 583.84 546.43 10.42 o 1 -3 0 796.26 816.48 13.22 o 3 -3 0 954.01 1084.33 7.51 o 5 -3 0 483.82 488.00 6.68 o 7 -3 0 343.29 338.96 8.19 o 9 -3 0 213.83 238.48 12.29 o 11 -3 0 3230.73 3126.83 64.05 o 13 -3 0 984.79 989.89 6.95 o 15 -3 0 857.01 831.99 14.24 o 17 -3 0 428.48 413.12 7.18 o 19 -3 0 547.78 537.03 21.88 o 21 -3 0 474.94 461.60 9.43 o 23 -3 0 285.00 268.85 10.35 o 0 -2 0 24916.80 26953.10 36.77 o 2 -2 0 9200.99 8861.87 61.73 o 4 -2 0 7717.30 7988.81 38.60 o 6 -2 0 4845.29 4653.27 55.80 o 8 -2 0 8666.72 9115.56 152.74 o 10 -2 0 3021.84 2938.91 12.56 o 12 -2 0 3885.63 4123.54 24.14 o 14 -2 0 4262.66 4292.50 17.34 o 16 -2 0 4324.98 4348.43 101.77 o 18 -2 0 2841.26 2912.44 30.24 o 20 -2 0 1478.28 1463.05 11.40 o 22 -2 0 1897.42 1883.96 29.41 o 24 -2 0 1340.36 1256.00 36.95 o 1 -1 0 2431.96 2477.75 6.49 o 3 -1 0 3186.87 3175.67 53.52 o 5 -1 0 7053.81 7250.30 131.30 o 7 -1 0 4222.22 4322.67 117.24 o 9 -1 0 166.60 162.79 3.18 o 11 -1 0 616.62 624.25 21.61 o 13 -1 0 1209.09 1233.19 18.48 o 15 -1 0 3848.76 3985.09 59.43 o 17 -1 0 165.01 167.73 19.36 o 19 -1 0 1513.25 1417.89 42.17 o 21 -1 0 325.26 291.39 8.48 o 23 -1 0 445.31 399.78 10.12 o 25 -1 0 350.80 289.14 34.95 o 4 0 0 5606.58 4892.01 55.89 o 6 0 0 15644.84 11884.33 250.38 o 8 0 0 17629.78 15188.94 25.95 o 10 0 0 509.36 563.44 14.27 o 12 0 0 7045.00 6755.39 79.87 o 14 0 0 7110.57 7668.15 91.83 o 16 0 0 6540.17 7166.54 44.20 o 18 0 0 6319.71 6398.83 31.62 o 20 0 0 1243.84 1362.88 17.91 o 22 0 0 1523.33 1661.27 16.96 o 24 0 0 449.60 511.72 10.28 o 26 0 0 161.87 198.87 11.25 o 28 0 0 64.95 44.14 15.74 o 30 0 0 721.13 748.14 14.75 o 1 1 0 2432.61 2414.10 8.65 o 3 1 0 3044.52 2950.91 47.87 o 5 1 0 7256.44 7261.45 63.62 o 7 1 0 3894.27 3976.87 94.00 o 9 1 0 103.10 112.04 2.99 o 11 1 0 439.20 449.66 9.80 o 13 1 0 1074.77 1131.97 39.44 o 15 1 0 3752.58 4092.46 196.08 o 17 1 0 246.03 254.15 6.43 o 19 1 0 1503.06 1504.07 19.54 o 21 1 0 174.86 182.71 12.22 o 23 1 0 490.83 429.67 9.39 o 25 1 0 331.68 304.74 10.11 o 27 1 0 373.76 347.86 11.84 o 29 1 0 152.81 132.51 22.90 o 31 1 0 527.22 525.10 15.19 o 0 2 0 26738.88 28660.57 37.12 o 2 2 0 11190.14 10978.53 20.78 o 4 2 0 7931.39 8092.66 34.06 o 6 2 0 3827.33 3721.98 43.34 o 8 2 0 8107.39 8439.08 81.82 o 10 2 0 2964.34 2890.93 12.13 o 12 2 0 3078.50 3370.94 33.48 o 14 2 0 4549.38 4704.18 38.00 o 16 2 0 4766.57 4978.31 101.47 o 18 2 0 3223.91 3417.73 44.13 o 20 2 0 1325.87 1387.28 9.73 o 22 2 0 1957.52 2093.30 14.63 o 24 2 0 1171.10 1198.75 11.03 o 26 2 0 310.71 325.66 11.42 o 28 2 0 217.74 232.14 12.63 o 30 2 0 347.76 301.87 17.65 o 1 3 0 807.38 816.87 5.83 o 3 3 0 883.59 981.95 7.00 o 5 3 0 484.45 499.03 4.24 o 7 3 0 252.12 248.01 4.21 o 9 3 0 289.08 330.46 4.62 o 11 3 0 3266.35 3285.18 18.66 o 13 3 0 1112.81 1147.95 8.18 o 15 3 0 959.64 993.83 17.98 o 17 3 0 544.20 579.98 7.09 o 19 3 0 542.00 569.18 11.32 o 21 3 0 377.73 380.19 9.86 o 23 3 0 267.86 278.44 9.45 o 25 3 0 149.67 150.90 10.93 o 27 3 0 490.88 476.40 12.78 o 0 4 0 2375.35 2415.88 19.65 o 2 4 0 3078.90 3186.39 15.17 o 4 4 0 5253.27 5414.61 40.35 o 6 4 0 2690.82 2785.07 15.19 o 8 4 0 5095.15 5325.31 25.95 o 10 4 0 3058.16 3189.53 17.19 o 12 4 0 1291.01 1355.41 9.72 o 14 4 0 2468.29 2532.40 39.94 o 16 4 0 1076.80 1118.16 9.46 o 18 4 0 592.42 607.15 8.60 o 20 4 0 587.77 592.02 14.77 o 22 4 0 1181.98 1227.28 11.76 o 24 4 0 281.71 261.34 11.42 o 26 4 0 421.01 431.81 13.27 o 1 5 0 115.06 111.35 6.74 o 3 5 0 316.32 318.83 9.86 o 5 5 0 530.01 551.87 11.37 o 7 5 0 172.75 167.66 16.27 o 9 5 0 133.20 129.37 7.04 o 11 5 0 109.29 103.45 7.33 o 13 5 0 229.17 233.81 11.07 o 15 5 0 42.09 35.49 14.53 o 17 5 0 73.91 71.60 9.23 o 19 5 0 141.78 154.91 12.35 o 21 5 0 227.65 223.51 21.14 o 0 6 0 1071.43 1203.38 13.92 o 2 6 0 1020.32 1060.85 9.79 o 4 6 0 958.22 989.84 9.83 o 6 6 0 1120.33 1145.24 10.33 o 8 6 0 1184.54 1156.19 10.67 o 10 6 0 976.21 976.62 23.80 o 12 6 0 462.24 474.22 10.39 o 14 6 0 639.70 638.19 11.35 o 16 6 0 411.62 406.23 11.57 o 1 7 0 10.26 23.29 10.56 o 3 7 0 53.16 66.41 14.10 o 5 7 0 182.74 175.46 14.19 o 7 7 0 109.09 113.42 11.06 o -4 -6 1 211.09 197.63 19.73 o -2 -6 1 63.01 70.59 9.96 o 0 -6 1 179.92 175.85 9.35 o 2 -6 1 514.83 488.20 9.91 o 4 -6 1 335.08 305.36 9.70 o -15 -5 1 1024.20 1026.61 11.16 o -13 -5 1 1413.43 1329.39 15.29 o -11 -5 1 1806.86 1751.30 12.26 o -9 -5 1 1276.33 1262.86 12.04 o -7 -5 1 2242.08 2137.74 15.17 o -5 -5 1 2937.55 2849.27 39.08 o -3 -5 1 1464.40 1372.75 29.62 o -1 -5 1 2281.73 2163.19 15.11 o 1 -5 1 2806.75 2762.00 32.93 o 3 -5 1 1803.73 1718.75 15.02 o 5 -5 1 754.09 728.08 13.31 o 7 -5 1 1734.17 1675.19 11.82 o 9 -5 1 664.48 618.01 8.63 o 11 -5 1 823.51 787.12 9.30 o 13 -5 1 627.22 602.14 9.57 o 15 -5 1 451.41 416.72 14.11 o -20 -4 1 49.77 42.12 17.04 o -18 -4 1 23.32 -1.59 15.59 o -16 -4 1 37.42 36.68 7.85 o -14 -4 1 550.47 514.67 10.80 o -12 -4 1 100.29 95.23 8.99 o -10 -4 1 295.72 313.94 6.42 o -8 -4 1 181.23 170.55 7.30 o -6 -4 1 131.90 127.82 5.33 o -4 -4 1 1932.11 1933.27 13.33 o -2 -4 1 174.32 197.27 9.55 o 0 -4 1 300.35 286.96 5.78 o 2 -4 1 1205.46 1234.06 13.42 o 4 -4 1 856.43 840.39 11.61 o 6 -4 1 607.77 626.41 6.04 o 8 -4 1 2681.89 2713.46 16.47 o 10 -4 1 1940.28 1891.95 13.30 o 12 -4 1 667.46 672.96 7.30 o 14 -4 1 1334.00 1320.04 20.14 o 16 -4 1 1103.13 1018.12 9.46 o 18 -4 1 734.21 704.84 9.69 o -23 -3 1 1353.09 1328.41 13.32 o -21 -3 1 1312.64 1234.91 34.05 o -19 -3 1 927.46 931.64 13.99 o -17 -3 1 3392.37 3427.51 27.08 o -15 -3 1 2178.31 2166.26 67.93 o -13 -3 1 3325.56 3464.61 65.23 o -11 -3 1 4543.04 4489.48 36.59 o -9 -3 1 6033.09 6041.20 89.76 o -7 -3 1 2451.94 2476.89 12.87 o -5 -3 1 5624.42 5828.26 43.89 o -3 -3 1 1761.42 1746.27 10.65 o -1 -3 1 1063.45 1066.82 7.53 o 1 -3 1 7561.86 7544.42 23.87 o 3 -3 1 4757.44 4834.05 32.13 o 5 -3 1 4806.98 4938.42 40.51 o 7 -3 1 2217.82 2236.78 34.89 o 9 -3 1 4818.11 4917.98 54.68 o 11 -3 1 1087.02 1144.71 18.58 o 13 -3 1 2333.26 2264.07 19.09 o 15 -3 1 69.11 68.74 6.10 o 17 -3 1 1944.39 1883.45 54.12 o 19 -3 1 1174.72 1162.52 10.64 o 21 -3 1 537.31 528.73 9.61 o -24 -2 1 292.84 254.77 31.37 o -22 -2 1 12.33 8.43 16.13 o -20 -2 1 41.23 34.15 9.68 o -18 -2 1 181.66 188.98 7.17 o -16 -2 1 289.38 274.82 6.03 o -14 -2 1 243.62 238.58 7.92 o -12 -2 1 104.16 107.88 4.47 o -10 -2 1 520.45 510.86 13.87 o -8 -2 1 986.25 1090.23 32.05 o -6 -2 1 465.91 473.76 3.50 o -4 -2 1 3541.78 3796.89 21.08 o -2 -2 1 653.99 655.55 22.49 o 0 -2 1 1982.14 2062.29 13.67 o 2 -2 1 3489.02 3409.18 12.84 o 4 -2 1 4525.26 4563.96 37.06 o 6 -2 1 3170.20 3272.52 26.84 o 8 -2 1 4378.21 4436.34 59.37 o 10 -2 1 6667.44 7209.27 102.65 o 12 -2 1 2666.14 2667.76 56.02 o 14 -2 1 2726.04 2566.60 37.36 o 16 -2 1 2196.11 2236.37 20.96 o 18 -2 1 2874.77 3010.16 58.31 o 20 -2 1 1629.34 1516.02 11.54 o 22 -2 1 1056.84 1044.54 33.51 o 24 -2 1 1463.29 1440.06 13.08 o -25 -1 1 1039.22 984.84 12.18 o -23 -1 1 878.58 779.54 10.81 o -21 -1 1 3193.84 2889.91 44.66 o -19 -1 1 5460.63 5014.58 70.02 o -17 -1 1 3617.65 3491.50 137.21 o -15 -1 1 3449.65 3214.41 193.95 o -13 -1 1 11508.08 11353.58 119.20 o -11 -1 1 4504.08 4557.39 94.99 o -9 -1 1 7336.75 7190.02 122.58 o -7 -1 1 3447.31 3314.34 11.37 o -5 -1 1 29647.34 31915.92 613.33 o -3 -1 1 28607.54 31369.85 227.73 o -1 -1 1 8061.55 9025.78 135.50 o 1 -1 1 6386.19 6582.57 78.49 o 3 -1 1 28716.98 30564.08 520.04 o 5 -1 1 11314.85 11494.81 102.00 o 7 -1 1 376.51 383.91 7.32 o 9 -1 1 13735.01 15169.39 208.31 o 11 -1 1 3746.31 4017.11 72.26 o 13 -1 1 3552.68 3655.21 53.82 o 15 -1 1 964.12 1030.90 24.10 o 17 -1 1 2544.54 2628.80 72.73 o 19 -1 1 67.73 75.17 7.52 o 21 -1 1 1502.63 1426.42 54.19 o 23 -1 1 190.59 196.61 27.49 o 25 -1 1 353.03 321.49 12.65 o -30 0 1 22.51 29.88 26.81 o -28 0 1 515.61 543.14 12.59 o -26 0 1 15.73 45.84 23.29 o -24 0 1 54.04 45.37 9.53 o -22 0 1 15.64 -6.90 19.53 o -20 0 1 407.48 418.20 8.21 o -18 0 1 726.93 663.60 10.72 o -16 0 1 0.23 13.70 19.96 o -14 0 1 764.69 766.83 6.78 o -12 0 1 1956.35 2003.24 13.73 o -10 0 1 41.29 55.38 4.58 o -8 0 1 151.26 166.60 4.36 o -6 0 1 786.78 615.99 4.38 o -4 0 1 3711.50 3397.25 119.95 o 4 0 1 23714.34 19629.19 131.02 o 6 0 1 176.88 145.58 8.71 o 8 0 1 436.95 464.32 5.07 o 10 0 1 1648.36 1490.31 11.02 o 12 0 1 3074.34 2889.69 21.84 o 14 0 1 56.12 43.96 8.05 o 16 0 1 3873.85 3756.67 75.95 o 18 0 1 4091.20 4525.23 50.85 o 20 0 1 1885.25 2031.21 30.05 o 22 0 1 1813.34 1888.72 23.23 o 24 0 1 1644.76 1815.63 13.00 o 26 0 1 74.01 97.86 11.50 o 28 0 1 883.87 949.48 37.34 o 30 0 1 525.02 545.44 17.23 o -31 1 1 377.79 368.05 14.00 o -29 1 1 222.96 247.96 26.75 o -27 1 1 853.74 857.05 17.30 o -25 1 1 784.69 805.95 17.56 o -23 1 1 971.12 931.01 9.99 o -21 1 1 3158.39 3103.77 62.21 o -19 1 1 5783.48 5501.18 24.53 o -17 1 1 3581.11 3569.20 19.62 o -15 1 1 3756.78 3647.10 110.70 o -13 1 1 11135.66 10975.13 270.20 o -11 1 1 4721.72 4816.30 220.21 o -9 1 1 7344.52 7306.92 204.10 o -7 1 1 3048.86 2919.12 74.07 o -5 1 1 31061.17 33195.74 455.43 o -3 1 1 30980.95 33341.81 32.87 o -1 1 1 9463.15 10446.45 156.24 o 1 1 1 5599.91 5672.61 94.80 o 3 1 1 29679.92 31594.48 705.64 o 5 1 1 11547.12 11614.64 51.09 o 7 1 1 325.42 280.82 2.77 o 9 1 1 13111.73 14439.14 108.07 o 11 1 1 4408.60 4618.43 14.23 o 13 1 1 3625.99 3779.96 155.71 o 15 1 1 906.54 978.44 21.22 o 17 1 1 2400.04 2516.17 131.57 o 19 1 1 73.34 75.03 7.64 o 21 1 1 1274.25 1271.02 9.97 o 23 1 1 148.12 150.80 14.43 o 25 1 1 380.10 370.50 10.66 o 27 1 1 442.92 436.77 19.90 o 29 1 1 46.23 34.20 16.20 o -30 2 1 97.88 53.92 25.23 o -28 2 1 71.85 79.73 12.07 o -26 2 1 4.66 2.82 13.61 o -24 2 1 270.44 259.20 13.57 o -22 2 1 4.24 -14.72 14.72 o -20 2 1 54.16 52.35 7.33 o -18 2 1 181.13 219.38 11.63 o -16 2 1 293.33 299.24 5.80 o -14 2 1 271.94 281.43 5.97 o -12 2 1 128.58 112.17 7.04 o -10 2 1 455.50 474.61 5.15 o -8 2 1 1071.53 1135.62 11.79 o -6 2 1 335.75 329.37 3.23 o -4 2 1 3481.70 3625.80 12.43 o -2 2 1 606.82 630.91 4.37 o 0 2 1 2246.16 2351.13 34.19 o 2 2 1 3474.47 3364.56 11.20 o 4 2 1 4697.05 4802.86 43.35 o 6 2 1 3263.65 3326.06 11.09 o 8 2 1 3712.81 3699.78 71.35 o 10 2 1 6140.07 6635.10 64.66 o 12 2 1 2389.87 2390.95 63.40 o 14 2 1 2896.91 2821.59 42.52 o 16 2 1 1896.51 2064.51 19.69 o 18 2 1 2958.08 3268.32 77.76 o 20 2 1 1890.09 1884.17 17.18 o 22 2 1 1185.17 1252.83 9.93 o 24 2 1 1249.08 1348.03 47.30 o 26 2 1 636.48 630.51 11.72 o 28 2 1 568.68 568.55 13.30 o -27 3 1 682.49 695.89 13.17 o -25 3 1 646.19 663.10 15.21 o -23 3 1 1299.06 1377.11 18.43 o -21 3 1 1353.47 1389.28 17.36 o -19 3 1 1259.82 1356.38 9.42 o -17 3 1 3346.94 3578.84 20.00 o -15 3 1 2060.99 2139.53 17.38 o -13 3 1 3521.71 3699.93 17.26 o -11 3 1 4280.38 4385.31 21.40 o -9 3 1 5747.07 5881.57 18.02 o -7 3 1 1980.30 1915.92 11.43 o -5 3 1 5749.97 5988.32 62.88 o -3 3 1 1722.74 1701.90 21.39 o -1 3 1 1188.99 1169.91 8.53 o 1 3 1 6916.64 6938.12 31.46 o 3 3 1 4762.03 4942.27 14.90 o 5 3 1 4985.76 5062.05 30.75 o 7 3 1 2083.77 2115.10 34.99 o 9 3 1 4811.74 4935.18 75.64 o 11 3 1 1137.83 1213.07 23.56 o 13 3 1 2442.31 2404.39 14.96 o 15 3 1 5.83 5.62 10.53 o 17 3 1 1878.13 1965.14 23.36 o 19 3 1 1182.32 1253.12 12.66 o 21 3 1 525.01 547.73 8.75 o 23 3 1 189.16 201.77 9.58 o 25 3 1 624.88 631.37 11.37 o 27 3 1 215.00 235.15 15.94 o -26 4 1 14.04 -7.65 23.62 o -24 4 1 439.86 432.63 11.91 o -22 4 1 60.66 68.70 9.91 o -20 4 1 49.88 53.40 8.97 o -18 4 1 23.23 26.06 7.68 o -16 4 1 35.57 27.59 10.63 o -14 4 1 516.87 509.50 7.45 o -12 4 1 123.80 116.98 6.19 o -10 4 1 247.66 264.96 6.01 o -8 4 1 182.88 184.63 5.60 o -6 4 1 158.38 161.90 5.16 o -4 4 1 1986.86 2059.93 36.58 o -2 4 1 138.52 160.77 8.27 o 0 4 1 362.88 360.31 5.07 o 2 4 1 1298.76 1375.26 10.04 o 4 4 1 687.36 679.31 12.05 o 6 4 1 945.93 947.38 6.72 o 8 4 1 2564.96 2673.94 18.30 o 10 4 1 2229.05 2290.07 23.26 o 12 4 1 471.93 501.71 7.78 o 14 4 1 1546.10 1563.81 11.01 o 16 4 1 969.15 979.41 10.46 o 18 4 1 929.17 944.27 9.16 o 20 4 1 583.90 554.50 16.66 o 22 4 1 499.42 513.16 10.46 o 24 4 1 514.16 488.64 12.16 o -21 5 1 301.01 301.60 11.66 o -19 5 1 881.96 859.16 11.28 o -17 5 1 588.61 584.61 10.18 o -15 5 1 1068.51 1173.20 10.31 o -13 5 1 1505.41 1570.44 20.85 o -11 5 1 1664.06 1774.70 12.36 o -9 5 1 1376.58 1461.45 10.23 o -7 5 1 2303.82 2312.70 28.27 o -5 5 1 2850.50 2916.59 72.55 o -3 5 1 1093.85 1109.72 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