#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:45:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181192 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227106.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_2227106_Fobs loop_ _publ_author_name 'Ehrhardt, Claus' 'Gjikaj, Mimoza' _publ_section_title ; Strontium disodium hexathiodiphosphate(IV) octahydrate ; _journal_coeditor_code WM2365 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i55 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.918 _cell_angle_gamma 90.000 _cell_length_a 14.9010 _cell_length_b 9.3282 _cell_length_c 14.1338 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.7145 _cod_data_source_file wm2365Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SrNa2P2S6*6H2O C2/c (No. 15)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.35 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 227.77 320.74 65.16 o 4 0 0 62861.23 50864.99 794.90 o 6 0 0 2948.50 2839.73 52.73 o 8 0 0 1258.87 1000.42 45.22 o 10 0 0 56451.97 51633.53 408.50 o 12 0 0 5332.49 5324.68 45.99 o 14 0 0 11257.85 11608.59 118.54 o 16 0 0 5127.19 5514.24 66.28 o 18 0 0 47.53 58.79 38.96 o 1 1 0 216.43 190.23 50.37 o 3 1 0 5172.45 5345.68 73.96 o 5 1 0 84468.70 70873.79 740.00 o 7 1 0 159.56 162.29 38.10 o 9 1 0 710.02 698.11 57.18 o 11 1 0 253.80 315.46 30.44 o 13 1 0 1917.79 2061.26 47.58 o 15 1 0 597.79 596.31 28.37 o 17 1 0 161.76 187.84 47.91 o 0 2 0 57605.93 60252.51 345.75 o 2 2 0 283.92 405.75 50.24 o 4 2 0 39617.80 36807.25 593.07 o 6 2 0 121.50 149.45 39.30 o 8 2 0 3721.81 3753.80 33.89 o 10 2 0 3747.74 3655.13 35.30 o 12 2 0 1636.52 1672.93 53.57 o 14 2 0 12430.93 12755.85 93.41 o 16 2 0 686.50 720.49 28.04 o 18 2 0 966.71 1005.32 29.56 o 1 3 0 11010.23 12695.95 234.79 o 3 3 0 6719.38 6939.26 79.72 o 5 3 0 7027.35 6672.87 71.19 o 7 3 0 215.62 184.05 30.52 o 9 3 0 8110.13 7595.77 112.53 o 11 3 0 5046.91 4968.70 58.64 o 13 3 0 200.78 232.19 27.75 o 15 3 0 1713.50 1817.34 31.52 o 17 3 0 105.98 142.05 28.45 o 0 4 0 54915.00 58886.17 1637.19 o 2 4 0 672.88 864.66 42.21 o 4 4 0 21994.94 22740.07 326.74 o 6 4 0 21727.48 20825.43 225.86 o 8 4 0 3070.72 3246.77 38.12 o 10 4 0 16118.41 15390.52 158.70 o 12 4 0 649.81 692.32 41.32 o 14 4 0 564.71 584.30 29.76 o 16 4 0 4039.15 4503.31 88.06 o 1 5 0 5.64 45.81 43.33 o 3 5 0 6338.89 6835.14 103.84 o 5 5 0 30622.68 29101.60 464.95 o 7 5 0 120.76 252.30 33.46 o 9 5 0 1448.52 1413.49 32.08 o 11 5 0 66.17 99.63 28.87 o 13 5 0 2609.18 2573.37 43.54 o 15 5 0 287.77 337.41 50.42 o 17 5 0 59.86 108.25 32.46 o 0 6 0 7333.00 7666.29 333.22 o 2 6 0 1858.84 1987.95 59.49 o 4 6 0 8143.70 8554.42 178.82 o 6 6 0 10030.59 9986.87 156.73 o 8 6 0 15075.74 15018.43 168.11 o 10 6 0 412.15 449.70 36.34 o 12 6 0 138.86 307.37 55.08 o 14 6 0 180.83 176.78 38.67 o 16 6 0 653.83 668.66 41.20 o 1 7 0 51.01 19.10 37.14 o 3 7 0 40.08 42.17 44.63 o 5 7 0 2247.62 2452.17 75.03 o 7 7 0 452.57 495.67 32.15 o 9 7 0 55.14 19.98 27.39 o 11 7 0 16.43 92.53 27.26 o 13 7 0 14.75 39.77 27.09 o 15 7 0 50.62 37.49 40.23 o 0 8 0 2374.02 2596.99 164.67 o 2 8 0 86.37 108.72 35.57 o 4 8 0 5834.53 6017.67 242.62 o 6 8 0 6329.90 6363.62 147.97 o 8 8 0 3192.19 3193.09 79.87 o 10 8 0 2961.14 2942.38 53.58 o 12 8 0 259.04 250.84 26.37 o 14 8 0 120.14 153.25 35.42 o 1 9 0 937.61 954.22 33.03 o 3 9 0 66.57 140.91 33.60 o 5 9 0 2769.26 2990.44 92.70 o 7 9 0 2116.68 2280.25 72.65 o 9 9 0 1201.39 1244.56 31.88 o 11 9 0 502.44 520.47 33.15 o 13 9 0 13.92 37.21 30.36 o 0 10 0 12238.05 12384.31 391.60 o 2 10 0 165.75 205.23 27.99 o 4 10 0 4165.09 4213.96 107.78 o 6 10 0 381.99 429.35 31.77 o 8 10 0 1043.37 1066.01 44.73 o 10 10 0 2600.04 2581.06 68.35 o 12 10 0 768.60 569.13 51.00 o 1 11 0 241.65 197.61 35.58 o 3 11 0 93.33 122.63 30.28 o 5 11 0 184.81 200.90 28.10 o 7 11 0 1198.34 1199.24 32.99 o 9 11 0 331.36 289.43 31.41 o 0 12 0 10010.06 9760.06 258.91 o 2 12 0 101.79 155.34 28.03 o 4 12 0 2173.50 2199.85 94.05 o 6 12 0 70.84 85.91 28.12 o 1 13 0 129.11 23.48 49.15 o -19 1 1 278.55 228.36 28.46 o -17 1 1 274.10 300.51 25.36 o -15 1 1 139.17 174.47 27.13 o -13 1 1 7021.65 6909.09 44.82 o -11 1 1 4716.65 4377.03 52.90 o -9 1 1 17926.86 15950.30 142.93 o -7 1 1 2200.57 2048.10 40.48 o -5 1 1 2948.43 2730.02 42.76 o -3 1 1 6279.16 6132.86 132.56 o -1 1 1 298.64 296.06 85.99 o 1 1 1 51980.08 44938.75 2376.30 o 3 1 1 3288.82 2984.84 67.99 o 5 1 1 14225.29 12467.50 146.97 o 7 1 1 24651.52 21117.52 196.10 o 9 1 1 2331.50 2127.84 37.90 o 11 1 1 16783.35 16055.06 78.32 o 13 1 1 2988.40 3194.86 30.06 o 15 1 1 6223.53 6799.14 75.78 o 17 1 1 1875.96 2001.55 53.58 o -18 2 1 1.04 -7.34 32.63 o -16 2 1 1540.14 1754.65 36.88 o -14 2 1 449.85 519.67 26.47 o -12 2 1 291.84 339.32 43.82 o -10 2 1 4026.85 3528.56 37.82 o -8 2 1 1237.77 1076.35 32.93 o -6 2 1 656.21 653.44 38.08 o -4 2 1 1044.03 1102.42 39.44 o -2 2 1 189.30 387.17 51.70 o 0 2 1 2388.06 2406.05 64.66 o 2 2 1 340.12 396.85 43.98 o 4 2 1 11740.12 10338.04 215.92 o 6 2 1 2698.11 2916.69 48.90 o 8 2 1 4719.23 4299.35 43.30 o 10 2 1 763.50 801.33 28.63 o 12 2 1 1370.34 1352.11 28.00 o 14 2 1 381.63 391.39 25.75 o 16 2 1 314.61 407.84 37.86 o 18 2 1 1328.39 1194.60 80.96 o -17 3 1 1562.08 1661.92 52.93 o -15 3 1 377.63 372.17 24.95 o -13 3 1 10075.40 10078.46 120.15 o -11 3 1 98.49 160.54 29.20 o -9 3 1 12673.22 11663.40 198.82 o -7 3 1 1749.15 1689.18 37.25 o -5 3 1 12684.44 11056.67 194.80 o -3 3 1 7219.12 7530.81 157.04 o -1 3 1 2121.84 2275.25 51.80 o 1 3 1 4478.70 4055.47 87.33 o 3 3 1 7130.99 6479.54 127.24 o 5 3 1 8262.41 7447.40 118.37 o 7 3 1 7435.25 6554.07 120.86 o 9 3 1 367.32 398.01 31.77 o 11 3 1 5688.32 5550.67 53.36 o 13 3 1 71.75 164.28 44.21 o 15 3 1 4513.66 4735.50 80.58 o 17 3 1 350.04 320.13 40.41 o -18 4 1 457.72 442.97 42.61 o -16 4 1 380.31 394.93 28.04 o -14 4 1 1836.32 1807.19 32.42 o -12 4 1 72.85 108.99 28.87 o -10 4 1 8931.67 8299.17 105.32 o -8 4 1 378.60 352.31 33.41 o -6 4 1 293.45 313.33 32.77 o -4 4 1 6097.39 6314.07 98.56 o -2 4 1 1754.48 2015.42 63.58 o 0 4 1 4062.47 4230.77 68.87 o 2 4 1 1572.29 1620.65 53.13 o 4 4 1 15718.60 13867.79 207.77 o 6 4 1 3532.80 3081.15 45.77 o 8 4 1 3907.19 3606.81 36.18 o 10 4 1 1150.98 1142.95 30.25 o 12 4 1 20.13 73.78 28.15 o 14 4 1 235.82 286.46 33.35 o 16 4 1 43.91 -8.45 33.34 o -17 5 1 562.02 511.00 52.87 o -15 5 1 3722.40 3921.88 90.68 o -13 5 1 4569.38 4507.97 84.64 o -11 5 1 1374.62 1344.87 41.91 o -9 5 1 34496.04 32422.05 486.15 o -7 5 1 2573.44 2533.01 38.04 o -5 5 1 39573.59 37216.77 651.12 o -3 5 1 11628.30 12021.21 349.58 o -1 5 1 11695.68 11290.37 258.50 o 1 5 1 44700.19 46211.60 1049.50 o 3 5 1 1399.83 1387.33 45.41 o 5 5 1 4599.99 4556.42 65.19 o 7 5 1 9254.76 8943.16 143.97 o 9 5 1 3250.31 3031.73 48.50 o 11 5 1 16310.68 15899.99 201.80 o 13 5 1 3130.22 3193.58 52.84 o 15 5 1 1103.00 1139.82 45.58 o -16 6 1 41.35 -24.50 33.48 o -14 6 1 493.38 507.35 29.30 o -12 6 1 2479.04 2575.23 54.24 o -10 6 1 6.25 19.18 27.92 o -8 6 1 251.57 311.90 32.32 o -6 6 1 1429.47 1457.13 63.31 o -4 6 1 8193.54 8199.39 241.42 o -2 6 1 4761.15 4801.78 96.67 o 0 6 1 71.19 80.25 35.79 o 2 6 1 15.65 51.16 40.23 o 4 6 1 3179.45 2995.36 80.56 o 6 6 1 3978.15 4045.51 66.79 o 8 6 1 1487.24 1449.59 37.17 o 10 6 1 75.05 114.70 37.18 o 12 6 1 771.60 710.10 60.48 o 14 6 1 618.33 548.32 36.78 o 16 6 1 608.86 481.50 31.58 o -15 7 1 1119.11 1132.69 37.93 o -13 7 1 6021.48 6166.49 126.58 o -11 7 1 1653.57 1619.14 63.44 o -9 7 1 4417.75 4458.38 90.22 o -7 7 1 825.74 882.15 32.36 o -5 7 1 15681.11 15603.76 562.64 o -3 7 1 8088.87 8580.38 205.01 o -1 7 1 9897.58 9954.92 232.97 o 1 7 1 397.02 552.94 35.50 o 3 7 1 3078.32 3225.56 120.75 o 5 7 1 2356.35 2527.80 33.79 o 7 7 1 427.72 477.19 29.04 o 9 7 1 6738.82 6765.00 123.32 o 11 7 1 1713.76 1830.13 55.03 o 13 7 1 2527.56 2659.06 49.06 o 15 7 1 2333.62 2078.86 129.80 o -14 8 1 55.49 88.37 26.57 o -12 8 1 2.50 1.77 27.21 o -10 8 1 11.28 37.34 35.04 o -8 8 1 502.44 590.47 30.43 o -6 8 1 2506.08 2360.40 71.17 o -4 8 1 1861.08 1949.67 64.98 o -2 8 1 1571.08 1471.85 49.54 o 0 8 1 4.55 36.97 36.33 o 2 8 1 1537.08 1491.76 57.99 o 4 8 1 1096.89 1297.62 43.77 o 6 8 1 3120.09 3142.74 77.79 o 8 8 1 2.73 6.55 33.23 o 10 8 1 211.96 266.31 33.67 o 12 8 1 2138.41 2110.98 52.87 o 14 8 1 11.13 52.34 32.26 o -13 9 1 780.85 751.05 30.16 o -11 9 1 184.89 248.15 27.28 o -9 9 1 10186.01 10430.94 225.31 o -7 9 1 191.05 263.66 36.35 o -5 9 1 9571.59 9845.11 242.43 o -3 9 1 5863.48 5985.83 175.48 o -1 9 1 1319.65 1277.66 53.75 o 1 9 1 20250.64 21392.89 429.54 o 3 9 1 123.61 144.54 31.56 o 5 9 1 2541.55 2739.25 60.08 o 7 9 1 6077.66 6110.66 218.95 o 9 9 1 99.38 117.10 25.97 o 11 9 1 10054.89 10144.49 295.53 o 13 9 1 346.57 293.70 28.64 o -12 10 1 1939.57 1639.16 106.36 o -10 10 1 2521.09 2577.51 59.56 o -8 10 1 34.03 95.86 31.47 o -6 10 1 2531.39 2543.80 66.08 o -4 10 1 3134.57 3445.04 120.88 o -2 10 1 9912.95 9215.96 245.27 o 0 10 1 624.24 752.36 35.17 o 2 10 1 133.58 176.35 34.43 o 4 10 1 26.60 20.18 29.87 o 6 10 1 3669.75 3764.12 134.06 o 8 10 1 560.78 498.88 39.62 o 10 10 1 483.37 405.90 34.16 o -9 11 1 299.40 226.61 29.59 o -7 11 1 4822.40 4486.99 93.01 o -5 11 1 49.15 42.74 34.13 o -3 11 1 1589.33 1431.04 57.21 o -1 11 1 980.96 880.74 33.39 o 1 11 1 356.64 329.73 30.73 o 3 11 1 3404.08 3313.23 77.31 o 5 11 1 1913.62 1875.78 60.58 o 7 11 1 1283.62 1255.76 42.58 o 9 11 1 241.45 162.83 42.53 o -6 12 1 415.35 268.94 31.42 o -4 12 1 660.84 587.90 43.77 o -2 12 1 85.67 75.23 45.03 o 0 12 1 228.41 213.72 31.03 o 2 12 1 48.27 34.20 39.05 o 4 12 1 4.29 88.34 30.84 o 6 12 1 66.92 38.94 34.55 o -1 13 1 67.79 181.45 100.38 o -18 0 2 9970.21 11235.33 235.30 o -16 0 2 190.30 216.16 42.32 o -14 0 2 6571.87 6778.54 107.00 o -12 0 2 473.02 588.87 53.14 o -10 0 2 4986.50 4548.25 70.65 o -8 0 2 29508.80 24962.15 249.40 o -6 0 2 38338.82 34418.96 249.42 o -4 0 2 52184.08 48267.44 247.34 o -2 0 2 52646.05 51784.84 411.41 o 0 0 2 181.43 350.59 75.73 o 2 0 2 17129.85 17157.02 146.16 o 4 0 2 3939.41 4251.67 77.62 o 6 0 2 27975.82 26071.67 407.60 o 8 0 2 55415.88 49165.27 548.97 o 10 0 2 5718.10 5851.94 69.00 o 12 0 2 12344.48 12564.82 49.94 o 14 0 2 68.48 141.47 83.83 o 16 0 2 143.20 214.95 46.03 o -19 1 2 25.56 89.73 29.75 o -17 1 2 1225.56 1296.28 27.68 o -15 1 2 246.29 313.30 33.13 o -13 1 2 1770.54 1757.90 34.26 o -11 1 2 1066.30 963.16 29.43 o -9 1 2 1783.52 1597.03 31.09 o -7 1 2 4362.52 3848.02 45.24 o -5 1 2 47.14 50.02 40.05 o -3 1 2 1156.18 1153.14 49.02 o -1 1 2 155.27 273.58 63.55 o 1 1 2 2638.59 2539.95 82.24 o 3 1 2 13258.09 12118.80 262.72 o 5 1 2 15.86 51.93 39.24 o 7 1 2 926.44 895.42 30.43 o 9 1 2 730.38 717.66 29.78 o 11 1 2 472.58 550.41 41.28 o 13 1 2 3780.41 3855.81 37.94 o 15 1 2 11.78 36.29 25.26 o 17 1 2 1019.02 1141.21 52.85 o -18 2 2 5513.82 6220.13 100.49 o -16 2 2 3547.97 3728.28 40.65 o -14 2 2 1353.92 1387.00 29.15 o -12 2 2 4944.29 4964.92 75.79 o -10 2 2 2401.01 2350.78 32.41 o -8 2 2 3970.62 3738.09 61.83 o -6 2 2 84873.72 75437.32 2301.53 o -4 2 2 19138.32 17866.28 542.96 o -2 2 2 37073.10 38744.43 2828.83 o 0 2 2 583.36 922.29 58.20 o 2 2 2 237.88 344.77 43.87 o 4 2 2 20179.26 18907.52 530.18 o 6 2 2 25375.18 23852.06 387.83 o 8 2 2 7051.93 6448.66 104.65 o 10 2 2 9117.41 9407.87 68.51 o 12 2 2 631.40 832.29 29.13 o 14 2 2 506.49 516.98 25.13 o 16 2 2 1871.13 2053.40 39.96 o -19 3 2 540.03 457.70 40.86 o -17 3 2 1.59 29.11 37.01 o -15 3 2 0.94 -12.81 38.15 o -13 3 2 570.50 643.21 45.56 o -11 3 2 13008.62 12172.49 165.73 o -9 3 2 31.10 50.68 33.26 o -7 3 2 3074.87 2773.36 77.63 o -5 3 2 795.41 903.35 40.68 o -3 3 2 56594.83 59351.65 2697.03 o -1 3 2 86482.30 83874.38 6839.13 o 1 3 2 6275.24 5792.99 245.16 o 3 3 2 4567.98 3873.83 113.73 o 5 3 2 897.24 737.56 34.02 o 7 3 2 28397.48 26578.54 426.82 o 9 3 2 122.05 75.15 29.19 o 11 3 2 126.47 186.83 28.55 o 13 3 2 411.61 555.21 27.25 o 15 3 2 781.46 894.55 30.56 o 17 3 2 0.99 40.25 34.17 o -18 4 2 1898.29 1761.46 39.08 o -16 4 2 85.92 131.70 33.91 o -14 4 2 4830.72 4879.44 86.94 o -12 4 2 6585.44 6673.83 86.74 o -10 4 2 1951.84 1970.75 59.21 o -8 4 2 28013.33 26692.22 509.04 o -6 4 2 3129.75 2877.36 64.10 o -4 4 2 4909.13 4999.86 179.55 o -2 4 2 29706.13 31715.69 1048.25 o 0 4 2 279.55 383.53 48.52 o 2 4 2 126984.95 100279.92 3398.24 o 4 4 2 4366.22 3943.23 75.20 o 6 4 2 14271.92 14016.47 251.70 o 8 4 2 2721.09 2597.00 58.88 o 10 4 2 634.22 744.96 45.66 o 12 4 2 13309.29 13647.42 125.80 o 14 4 2 1114.81 1200.21 28.42 o 16 4 2 1559.73 1642.94 115.93 o -17 5 2 433.73 472.10 47.61 o -15 5 2 41.14 76.30 42.67 o -13 5 2 1652.65 1769.06 51.74 o -11 5 2 185.62 231.79 28.88 o -9 5 2 653.50 679.91 33.77 o -7 5 2 1563.03 1500.66 54.95 o -5 5 2 1246.18 1199.11 44.67 o -3 5 2 368.46 293.32 37.43 o -1 5 2 37.43 51.89 46.60 o 1 5 2 2760.52 2668.44 58.53 o 3 5 2 5038.92 4557.46 118.98 o 5 5 2 360.29 360.24 32.08 o 7 5 2 87.14 168.99 32.79 o 9 5 2 1145.98 1264.38 37.33 o 11 5 2 302.29 359.31 30.43 o 13 5 2 1637.37 1650.16 36.10 o 15 5 2 12.23 34.34 28.78 o -16 6 2 1261.43 1288.38 52.50 o -14 6 2 1231.44 1179.60 33.87 o -12 6 2 16393.19 15932.26 304.35 o -10 6 2 690.53 751.65 28.72 o -8 6 2 6715.62 6570.70 124.61 o -6 6 2 355.22 382.70 37.09 o -4 6 2 105.14 154.63 34.75 o -2 6 2 15201.31 16480.98 471.68 o 0 6 2 1245.96 1438.74 66.84 o 2 6 2 54872.68 54292.01 1196.45 o 4 6 2 326.83 336.42 34.42 o 6 6 2 7947.28 7906.67 175.59 o 8 6 2 1883.17 1812.81 57.83 o 10 6 2 974.77 1041.12 30.52 o 12 6 2 3224.66 3182.56 31.92 o 14 6 2 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