#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104972.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_2104972_Fobs loop_ _publ_author_name 'Fritz, Susanne' 'Schmidt, Horst' 'Paschke, Iris' 'Magdysyuk, Oxana V.' 'Dinnebier, Robert E.' 'Freyer, Daniela' 'Voigt, Wolfgang' _publ_section_title ; CaSeO~4~·0.625H~2~O -- water channel occupation in a bassanite related structure ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 293 _journal_page_last 301 _journal_volume 67 _journal_year 2011 _space_group_IT_number 154 _symmetry_space_group_name_Hall 'P 32 2"' _symmetry_space_group_name_H-M 'P 32 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.1681 _cell_length_b 14.1681 _cell_length_c 13.4241 _exptl_crystal_F_000 2214.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file sn5102296Ksup2.hkl _[local]_cod_data_source_block 296K #BEGIN Tags that were not found in dictionaries: _shelx_title ' p3221_new in P3(2)21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 870.98 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -z+2/3' 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 1 0 21.39 0.00 7.72 o 1 1 0 303.48 994.48 76.08 o -1 2 0 308.59 704.96 70.30 o 0 2 0 135788.17 138307.39 2885.00 o 1 2 0 199.97 228.29 32.12 o 2 2 0 362986.22 354574.09 10296.56 o -1 3 0 203.57 261.18 38.70 o 0 3 0 23.24 1.69 31.08 o 1 3 0 705.26 819.94 119.96 o 2 3 0 167.23 140.94 43.15 o 3 3 0 3925.76 3868.60 196.69 o -2 4 0 362821.78 349653.50 10296.56 o -1 4 0 709.11 1066.58 115.47 o 0 4 0 758598.88 733820.75 15126.59 o 1 4 0 238.66 319.05 50.40 o 2 4 0 79655.77 77654.92 1617.74 o 3 4 0 2086.82 2133.68 100.07 o 4 4 0 222750.27 218418.81 7409.32 o -2 5 0 163.04 64.96 36.87 o -1 5 0 235.36 225.59 46.62 o 0 5 0 1252.01 1329.67 75.05 o 1 5 0 3425.33 3477.96 131.51 o 2 5 0 60.32 83.90 49.50 o 3 5 0 323.58 248.03 67.96 o 4 5 0 140.97 251.21 63.35 o 5 5 0 338.74 401.91 105.16 o -3 6 0 3874.44 3834.07 265.84 o -2 6 0 78908.18 74529.20 1723.77 o -1 6 0 3432.66 3702.08 164.57 o 0 6 0 13185.15 14219.84 346.67 o 1 6 0 122.73 122.71 55.37 o 2 6 0 360737.44 354338.56 7384.92 o 3 6 0 79.57 0.00 55.07 o 4 6 0 6365.60 6378.16 311.75 o 5 6 0 24.13 0.00 67.19 o 6 6 0 365350.38 362388.91 15024.16 o -3 7 0 2063.39 1949.10 97.23 o -2 7 0 61.74 39.95 45.99 o -1 7 0 128.27 78.33 56.30 o 0 7 0 0.58 0.00 55.53 o 1 7 0 191.50 209.74 60.52 o 2 7 0 1237.54 1322.73 101.95 o 3 7 0 460.79 475.63 82.60 o 4 7 0 100.67 88.42 72.98 o 5 7 0 13.46 0.00 74.32 o 6 7 0 820.79 697.96 107.15 o 7 7 0 34.34 152.40 135.41 o -4 8 0 223394.53 217795.25 6430.52 o -3 8 0 324.27 167.39 79.01 o -2 8 0 360749.47 356665.06 6986.96 o -1 8 0 188.42 96.80 57.68 o 0 8 0 58353.55 57437.12 1253.08 o 1 8 0 710.72 733.75 101.33 o 2 8 0 140537.86 138805.83 3146.57 o 3 8 0 1046.61 774.42 104.09 o 4 8 0 34833.77 35223.44 820.40 o 5 8 0 311.77 240.71 91.74 o 6 8 0 19550.49 19930.67 527.15 o 7 8 0 87.30 124.03 99.41 o 8 8 0 33618.50 34305.22 1219.08 o -4 9 0 134.00 80.16 58.47 o -3 9 0 75.75 69.84 64.72 o -2 9 0 1228.73 1255.95 82.21 o -1 9 0 699.41 696.00 83.86 o 0 9 0 463.02 465.78 76.94 o 1 9 0 466.12 441.69 81.35 o 2 9 0 2019.49 1964.20 136.84 o 3 9 0 908.26 854.81 109.82 o 4 9 0 99.64 63.40 93.49 o 5 9 0 435.51 442.84 110.04 o 6 9 0 71.46 0.00 114.34 o 7 9 0 55.80 0.00 106.43 o 8 9 0 205.81 123.85 120.39 o 9 9 0 376.73 73.09 290.87 o -5 10 0 346.66 282.94 101.32 o -4 10 0 6518.32 6415.83 217.17 o -3 10 0 454.55 443.89 88.58 o -2 10 0 140260.45 138483.83 2932.67 o -1 10 0 489.23 541.43 87.85 o 0 10 0 73910.76 72708.35 1499.37 o 1 10 0 260.87 212.54 78.96 o 2 10 0 207706.31 206942.11 4123.28 o 3 10 0 187.20 184.39 92.93 o 4 10 0 52379.27 51688.34 1199.83 o 5 10 0 102.32 0.00 99.01 o 6 10 0 95033.48 93668.01 2089.58 o 7 10 0 381.58 493.29 159.06 o 8 10 0 13966.34 13946.21 461.11 o -5 11 0 22.30 75.60 68.48 o -4 11 0 99.37 93.64 64.28 o -3 11 0 1049.99 1150.96 93.55 o -2 11 0 2024.17 1878.69 132.22 o -1 11 0 249.68 255.44 87.75 o 0 11 0 348.11 422.90 103.51 o 1 11 0 1434.11 1554.69 128.84 o 2 11 0 858.76 1047.36 143.32 o 3 11 0 97.77 36.49 93.52 o 4 11 0 210.21 255.13 113.10 o 5 11 0 68.55 80.60 115.88 o 6 11 0 438.78 289.26 128.38 o 7 11 0 72.68 265.47 137.35 o -6 12 0 365911.41 359284.47 10627.49 o -5 12 0 12.56 0.00 75.50 o -4 12 0 34836.57 34235.45 817.45 o -3 12 0 926.61 842.09 116.72 o -2 12 0 207914.80 207917.27 4373.41 o -1 12 0 1458.23 1614.89 140.20 o 0 12 0 308.04 391.99 101.00 o 1 12 0 616.75 677.73 118.40 o 2 12 0 31587.19 31408.41 741.95 o 3 12 0 1087.97 1064.16 137.43 o 4 12 0 18144.88 17928.79 490.17 o 5 12 0 14.80 0.00 110.87 o 6 12 0 131.26 69.67 137.24 o -6 13 0 812.28 581.34 103.93 o -5 13 0 312.61 99.00 88.89 o -4 13 0 93.91 124.94 88.51 o -3 13 0 192.47 79.77 97.94 o -2 13 0 850.11 811.43 117.95 o -1 13 0 596.59 460.37 114.85 o 0 13 0 23.13 39.83 100.56 o 1 13 0 194.19 151.70 112.28 o 2 13 0 274.97 307.90 115.43 o 3 13 0 383.50 241.31 125.06 o 4 13 0 202.19 231.92 125.95 o -7 14 0 28.53 56.70 136.21 o -6 14 0 19570.97 19308.57 524.51 o -5 14 0 439.94 366.95 107.00 o -4 14 0 52390.94 52864.76 1203.69 o -3 14 0 100.57 63.23 106.81 o -2 14 0 31835.91 32320.72 846.45 o -1 14 0 191.87 113.88 110.17 o 0 14 0 99387.40 100698.57 2216.90 o 1 14 0 81.79 37.53 122.75 o 2 14 0 33114.93 34923.63 871.08 o 3 14 0 197.47 108.80 136.66 o -7 15 0 80.31 35.01 101.36 o -6 15 0 69.26 127.75 107.22 o -5 15 0 106.11 0.00 97.40 o -4 15 0 217.16 241.26 112.85 o -3 15 0 1113.96 1018.70 154.71 o -2 15 0 274.13 360.68 135.65 o -1 15 0 85.66 126.70 122.01 o 0 15 0 115.34 153.14 127.00 o 1 15 0 88.90 205.97 139.86 o -8 16 0 33676.38 36084.64 1646.65 o -7 16 0 58.85 75.08 138.43 o -6 16 0 94738.14 95069.01 2091.36 o -5 16 0 74.47 0.00 116.13 o -4 16 0 17973.22 17364.77 517.69 o -3 16 0 410.20 396.33 137.76 o -2 16 0 33129.01 33533.46 927.55 o -1 16 0 83.37 39.57 139.80 o -8 17 0 191.48 109.74 128.98 o -7 17 0 377.92 397.66 152.46 o -6 17 0 427.75 373.62 130.91 o -5 17 0 12.71 49.71 125.33 o -4 17 0 192.83 318.31 135.53 o -3 17 0 191.63 175.33 139.42 o -9 18 0 345.99 454.71 210.80 o -8 18 0 13898.67 14062.74 542.03 o -7 18 0 73.90 112.59 139.68 o -6 18 0 129.25 37.88 135.70 o -1 1 1 18.91 60.60 19.85 o 0 1 1 10.59 348.00 39.71 o 1 1 1 74.30 290.66 28.18 o -3 2 1 259.68 349.55 31.97 o -2 2 1 628.70 751.26 58.81 o -1 2 1 73.78 299.47 40.29 o 0 2 1 106.18 183.33 19.74 o 1 2 1 122.34 124.28 28.05 o 2 2 1 232.97 187.00 36.71 o -5 3 1 903.04 895.28 61.27 o -4 3 1 1388.86 1476.02 60.11 o -3 3 1 228.19 215.04 29.26 o -2 3 1 261.68 287.60 30.11 o -1 3 1 121.03 154.39 31.64 o 0 3 1 815.61 952.83 55.59 o 1 3 1 535.07 593.95 47.10 o 2 3 1 132.11 222.20 45.81 o 3 3 1 1628.51 1741.15 83.90 o -7 4 1 1400.95 1574.17 87.24 o -6 4 1 79.19 120.07 43.83 o -5 4 1 1074.82 1120.00 67.20 o -4 4 1 308.52 442.38 41.21 o -3 4 1 1387.51 1569.47 62.23 o -2 4 1 235.42 240.14 34.91 o -1 4 1 544.66 613.65 39.33 o 0 4 1 6.06 36.80 40.51 o 1 4 1 1978.66 2020.93 91.66 o 2 4 1 572.89 565.03 56.47 o 3 4 1 3946.80 4035.29 140.81 o 4 4 1 8.02 78.92 50.31 o -9 5 1 731.91 592.96 78.68 o -8 5 1 853.02 799.00 75.97 o -7 5 1 375.33 547.93 61.77 o -6 5 1 1553.20 1629.57 91.33 o -5 5 1 1385.97 1438.85 66.30 o -4 5 1 1069.16 1275.54 59.66 o -3 5 1 906.61 1154.05 64.73 o -2 5 1 137.61 159.34 45.75 o -1 5 1 1970.47 2034.67 99.96 o 0 5 1 578.74 640.01 53.46 o 1 5 1 2214.09 2376.30 117.94 o 2 5 1 449.28 585.03 63.53 o 3 5 1 3732.33 3585.36 138.57 o 4 5 1 163.48 174.04 60.73 o 5 5 1 247.30 173.85 67.90 o -11 6 1 3970.28 4066.71 174.16 o -10 6 1 137.59 56.81 64.15 o -9 6 1 201.55 199.70 61.48 o -8 6 1 2065.68 1931.29 107.09 o -7 6 1 1166.71 1072.40 81.47 o -6 6 1 150.48 73.62 36.42 o -5 6 1 1534.80 1710.01 86.60 o -4 6 1 79.27 63.31 38.31 o -3 6 1 1583.30 1708.23 82.39 o -2 6 1 560.21 649.29 87.14 o -1 6 1 2216.06 2357.71 157.34 o 0 6 1 382.15 288.66 48.36 o 1 6 1 371.97 448.32 61.74 o 2 6 1 813.32 831.19 77.62 o 3 6 1 412.18 321.21 68.72 o 4 6 1 89.17 94.95 64.70 o 5 6 1 60.44 39.64 68.15 o 6 6 1 1509.14 1257.42 129.60 o -13 7 1 412.29 328.46 93.98 o -12 7 1 3331.19 3056.46 162.76 o -11 7 1 1281.82 1201.43 110.98 o -10 7 1 7282.47 6951.20 227.97 o -9 7 1 251.93 234.17 67.38 o -8 7 1 543.28 702.62 77.17 o -7 7 1 205.01 174.60 41.75 o -6 7 1 1166.38 1417.86 75.37 o -5 7 1 376.10 386.11 57.18 o -4 7 1 1414.81 1572.58 88.78 o -3 7 1 3899.10 3962.83 160.37 o -2 7 1 456.57 527.00 73.71 o -1 7 1 364.08 378.38 62.04 o 0 7 1 1324.27 1352.64 83.60 o 1 7 1 5559.40 5268.15 205.11 o 2 7 1 1006.84 952.56 89.17 o 3 7 1 400.79 339.73 76.80 o 4 7 1 29.87 52.09 70.75 o 5 7 1 10132.79 9818.55 305.25 o 6 7 1 409.42 465.48 99.93 o 7 7 1 1605.49 1567.67 143.27 o -15 8 1 845.86 909.18 130.08 o -14 8 1 100.48 152.45 96.72 o -13 8 1 2079.69 2030.29 148.28 o -12 8 1 483.46 363.87 119.29 o -11 8 1 134.58 155.12 76.93 o -10 8 1 806.55 876.21 145.81 o -9 8 1 318.80 367.57 73.05 o -8 8 1 53.27 67.33 54.35 o -7 8 1 542.56 625.89 61.96 o -6 8 1 2060.42 1951.74 95.85 o -5 8 1 844.82 890.06 72.01 o -4 8 1 6.66 1.90 48.41 o -3 8 1 3720.60 3579.42 195.16 o -2 8 1 818.51 786.47 75.98 o -1 8 1 5577.99 5384.65 181.29 o 0 8 1 74.53 101.09 54.82 o 1 8 1 2415.38 2432.71 123.42 o 2 8 1 806.99 850.96 97.80 o 3 8 1 4033.76 3825.35 183.64 o 4 8 1 259.54 274.13 87.24 o 5 8 1 813.23 635.84 159.29 o 6 8 1 33.94 60.71 90.58 o 7 8 1 948.42 618.41 151.91 o 8 8 1 375.35 425.35 123.36 o -17 9 1 1044.70 1113.94 156.41 o -16 9 1 4593.13 4064.88 228.64 o -15 9 1 1146.28 1153.39 139.93 o -14 9 1 2607.17 2346.94 204.68 o -13 9 1 338.98 325.88 112.19 o -12 9 1 4673.14 4201.01 198.29 o -11 9 1 132.31 77.53 72.53 o -10 9 1 2743.31 2694.76 153.70 o -9 9 1 69.02 39.78 62.79 o -8 9 1 319.80 228.83 90.56 o -7 9 1 259.18 182.56 74.15 o -6 9 1 190.21 204.70 55.27 o -5 9 1 726.43 782.82 121.28 o -4 9 1 169.79 148.08 58.32 o -3 9 1 410.58 486.28 79.12 o -2 9 1 1020.74 915.22 106.07 o -1 9 1 2385.50 2318.41 129.09 o 0 9 1 2064.90 1884.03 113.88 o 1 9 1 3211.55 2991.79 144.46 o 2 9 1 196.52 65.45 77.70 o 3 9 1 4132.50 3911.66 212.83 o 4 9 1 881.38 868.12 116.49 o 5 9 1 159.12 143.56 95.70 o 6 9 1 707.90 642.09 121.43 o 7 9 1 519.78 612.15 130.85 o 8 9 1 357.90 320.03 125.68 o 9 9 1 1017.74 1150.59 204.26 o -18 10 1 322.17 549.65 159.08 o -17 10 1 75.46 180.34 123.83 o -16 10 1 1140.44 1360.06 171.51 o -15 10 1 2301.25 2485.89 184.10 o -14 10 1 687.83 446.32 112.94 o -13 10 1 938.82 801.37 118.04 o -12 10 1 3550.78 3832.79 187.11 o -11 10 1 7450.34 7000.42 372.17 o -10 10 1 1112.99 1242.48 111.29 o -9 10 1 2767.22 3123.36 217.10 o -8 10 1 806.96 738.17 114.21 o -7 10 1 7207.66 6720.93 206.98 o -6 10 1 142.53 138.59 68.87 o -5 10 1 228.03 204.52 70.38 o -4 10 1 90.23 72.39 63.69 o -3 10 1 395.07 396.30 82.67 o -2 10 1 806.49 865.01 92.94 o -1 10 1 3237.73 3149.41 154.08 o 0 10 1 1112.39 1041.76 107.48 o 1 10 1 1583.17 1362.76 113.37 o 2 10 1 333.43 423.12 91.37 o 3 10 1 2714.10 3328.41 222.46 o 4 10 1 983.70 1028.26 154.33 o 5 10 1 1311.73 1381.80 146.61 o 6 10 1 479.10 592.10 204.95 o 7 10 1 831.34 813.88 150.60 o 8 10 1 1131.47 1551.41 197.45 o -18 11 1 685.01 707.69 164.59 o -17 11 1 556.33 411.26 130.87 o -16 11 1 690.25 764.74 175.09 o -15 11 1 1362.45 1588.46 167.56 o -14 11 1 2761.17 2496.21 168.82 o -13 11 1 166.56 79.42 88.52 o -12 11 1 485.62 515.56 97.45 o -11 11 1 997.51 1187.32 122.61 o -10 11 1 7485.44 7109.82 249.68 o -9 11 1 131.66 79.01 100.76 o -8 11 1 137.17 123.25 64.06 o -7 11 1 1258.14 1345.72 137.37 o -6 11 1 3988.04 3659.40 170.77 o -5 11 1 57.63 45.42 70.12 o -4 11 1 31.63 0.00 67.50 o -3 11 1 3972.21 3924.74 209.81 o -2 11 1 195.46 206.94 82.65 o -1 11 1 1584.63 1551.45 125.04 o 0 11 1 268.53 197.64 89.40 o 1 11 1 8402.90 8576.78 273.37 o 2 11 1 220.25 203.43 92.91 o 3 11 1 116.49 8.26 92.51 o 4 11 1 28.68 21.10 104.07 o 5 11 1 2865.71 3245.04 213.19 o 6 11 1 38.40 64.14 122.65 o 7 11 1 91.10 0.00 137.68 o -18 12 1 675.35 913.11 176.79 o -17 12 1 721.19 782.24 154.04 o -16 12 1 336.17 199.98 116.91 o -15 12 1 973.46 664.49 122.59 o -14 12 1 309.81 444.90 108.45 o -13 12 1 136.61 16.01 90.46 o -12 12 1 71.21 103.14 90.30 o -11 12 1 497.20 405.39 126.93 o -10 12 1 3548.17 3243.69 179.86 o -9 12 1 4650.01 4955.55 204.85 o -8 12 1 504.28 436.16 82.70 o -7 12 1 3333.21 3128.85 153.04 o -6 12 1 1523.26 1388.86 120.90 o -5 12 1 10146.45 9783.51 325.77 o -4 12 1 269.18 340.43 110.39 o -3 12 1 4158.67 4356.73 243.03 o -2 12 1 338.57 299.85 91.63 o -1 12 1 8460.49 7873.92 352.38 o 0 12 1 26.26 68.89 92.78 o 1 12 1 1322.18 1535.44 144.49 o 2 12 1 350.86 539.15 113.16 o 3 12 1 1249.93 1556.19 151.15 o 4 12 1 984.29 1099.04 176.57 o 5 12 1 110.53 114.57 128.79 o 6 12 1 74.97 206.18 156.99 o -17 13 1 396.39 252.18 134.59 o -16 13 1 1811.99 1839.91 166.20 o -15 13 1 198.03 125.07 109.23 o -14 13 1 2926.88 3018.88 199.27 o -13 13 1 444.29 563.09 124.04 o -12 13 1 143.12 215.08 105.67 o -11 13 1 162.78 181.21 100.54 o -10 13 1 945.20 977.75 129.16 o -9 13 1 335.44 318.75 101.84 o -8 13 1 2122.83 2282.61 153.39 o -7 13 1 401.31 401.41 108.90 o -6 13 1 408.47 321.81 94.02 o -5 13 1 804.74 803.15 111.29 o -4 13 1 903.90 806.85 124.40 o -3 13 1 2715.39 2728.11 263.38 o -2 13 1 224.01 65.49 102.86 o -1 13 1 1295.97 1065.27 131.27 o 0 13 1 683.44 521.68 154.58 o 1 13 1 480.56 368.91 122.34 o 2 13 1 119.71 10.92 111.87 o 3 13 1 1567.86 1666.88 214.07 o 4 13 1 114.77 236.55 134.14 o -17 14 1 618.67 574.36 154.02 o -16 14 1 287.95 148.41 140.95 o -15 14 1 1969.42 1981.33 180.01 o -14 14 1 1484.17 1439.49 162.06 o -13 14 1 2947.62 2837.37 193.32 o -12 14 1 319.67 194.14 108.45 o -11 14 1 2759.04 2543.41 188.70 o -10 14 1 681.80 681.84 119.99 o -9 14 1 2635.26 2573.71 171.99 o -8 14 1 96.78 104.07 93.69 o -7 14 1 1550.23 1762.95 136.31 o -6 14 1 31.38 0.00 87.51 o -5 14 1 166.67 132.02 96.90 o -4 14 1 974.99 808.87 121.60 o -3 14 1 114.02 187.25 111.34 o -2 14 1 339.01 421.61 136.44 o -1 14 1 485.04 415.53 122.59 o 0 14 1 2473.12 2556.33 207.55 o 1 14 1 1185.27 1214.06 159.36 o 2 14 1 69.59 126.68 126.14 o 3 14 1 883.41 770.15 172.30 o 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