#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227105.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_2227105_Fobs loop_ _publ_author_name 'Ehrhardt, Claus' 'Gjikaj, Mimoza' _publ_section_title ; Calcium disodium hexathiodiphosphate(IV) octahydrate ; _journal_coeditor_code WM2364 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i54 _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 115.383 _cell_angle_gamma 90.000 _cell_length_a 14.7016 _cell_length_b 9.3081 _cell_length_c 14.0519 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.6994 _[local]_cod_data_source_file wm2364Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CaNa2P2S6*8H2O C2/c (No. 15)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.97 _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 3078.27 3164.92 91.38 o 4 0 0 40409.86 39466.69 827.02 o 6 0 0 125.97 149.50 48.46 o 8 0 0 8947.80 7502.03 505.34 o 10 0 0 30487.64 28832.05 1330.19 o 12 0 0 2478.84 2405.26 84.32 o 14 0 0 6771.36 7244.42 51.49 o 16 0 0 4529.47 4771.21 67.43 o 18 0 0 9.09 48.93 33.35 o 1 1 0 399.98 367.74 35.00 o 3 1 0 6566.12 6593.60 86.52 o 5 1 0 80650.05 74021.93 2515.80 o 7 1 0 832.20 876.97 32.17 o 9 1 0 1391.62 1319.47 38.28 o 11 1 0 644.15 647.29 47.83 o 13 1 0 1605.35 1647.36 54.70 o 15 1 0 225.14 216.25 20.49 o 17 1 0 339.33 314.13 24.58 o 0 2 0 34042.49 31782.50 1549.26 o 2 2 0 1685.14 1469.58 32.53 o 4 2 0 20040.30 18425.70 642.32 o 6 2 0 2013.78 1912.91 57.38 o 8 2 0 250.71 301.21 24.34 o 10 2 0 192.97 210.01 26.38 o 12 2 0 7.14 16.05 23.68 o 14 2 0 7005.61 7044.52 250.55 o 16 2 0 148.88 156.59 25.57 o 18 2 0 424.11 381.16 26.24 o 1 3 0 9178.96 8975.32 88.45 o 3 3 0 5209.23 4962.86 45.87 o 5 3 0 8019.70 7556.65 125.51 o 7 3 0 958.92 819.36 29.85 o 9 3 0 11958.62 11378.48 223.02 o 11 3 0 3333.26 3329.24 124.97 o 13 3 0 13.39 69.23 24.09 o 15 3 0 2844.87 2805.70 125.40 o 17 3 0 262.10 256.72 102.37 o 0 4 0 23093.21 22496.58 295.31 o 2 4 0 1700.15 1623.70 26.50 o 4 4 0 6924.39 6847.04 77.43 o 6 4 0 10071.50 9587.77 74.49 o 8 4 0 2.11 38.82 22.16 o 10 4 0 8596.47 8496.64 118.05 o 12 4 0 12.24 12.23 23.46 o 14 4 0 90.39 124.79 26.07 o 16 4 0 2449.38 2315.02 187.62 o 1 5 0 5.71 1.15 21.95 o 3 5 0 8024.28 7713.68 53.47 o 5 5 0 24093.79 22558.35 360.06 o 7 5 0 6.46 38.89 22.91 o 9 5 0 2050.37 1952.18 65.80 o 11 5 0 537.03 535.34 22.19 o 13 5 0 2178.34 2204.06 50.87 o 15 5 0 39.36 112.16 28.03 o 17 5 0 48.36 0.39 30.77 o 0 6 0 11936.10 10921.43 245.22 o 2 6 0 22.56 68.31 19.37 o 4 6 0 1447.83 1446.01 21.60 o 6 6 0 3449.53 3340.91 27.80 o 8 6 0 8478.52 8384.34 153.66 o 10 6 0 302.87 293.90 20.79 o 12 6 0 157.67 135.63 20.70 o 14 6 0 238.95 279.56 22.02 o 16 6 0 12.91 39.71 29.09 o 1 7 0 42.68 45.01 19.15 o 3 7 0 521.22 536.27 22.18 o 5 7 0 683.32 742.61 19.59 o 7 7 0 29.08 66.39 19.98 o 9 7 0 86.89 119.08 18.31 o 11 7 0 33.74 79.22 19.64 o 13 7 0 11.04 29.67 21.44 o 15 7 0 502.01 465.99 36.07 o 0 8 0 21.27 41.16 25.11 o 2 8 0 2360.28 2278.95 59.98 o 4 8 0 1645.81 1648.29 25.92 o 6 8 0 2867.76 2860.28 57.37 o 8 8 0 620.17 615.59 20.54 o 10 8 0 1079.05 1084.76 25.90 o 12 8 0 126.72 113.13 18.73 o 14 8 0 125.12 139.64 25.65 o 1 9 0 1107.94 1061.27 22.28 o 3 9 0 64.41 109.73 15.98 o 5 9 0 3293.92 3364.68 50.59 o 7 9 0 2721.01 2775.06 47.12 o 9 9 0 1749.86 1736.30 32.51 o 11 9 0 603.14 618.77 20.32 o 13 9 0 80.82 93.63 26.27 o 0 10 0 10195.33 10045.95 179.54 o 2 10 0 58.12 112.10 16.24 o 4 10 0 2287.98 2387.98 59.33 o 6 10 0 3.55 26.61 16.53 o 8 10 0 229.30 242.43 18.98 o 10 10 0 1750.38 1864.47 36.67 o 12 10 0 323.98 289.28 28.15 o 1 11 0 634.22 668.16 16.71 o 3 11 0 0.97 6.32 18.00 o 5 11 0 6.64 30.18 20.88 o 7 11 0 787.38 830.12 18.86 o 9 11 0 240.27 243.75 23.78 o 0 12 0 6506.58 6897.95 167.15 o 2 12 0 77.78 59.33 24.42 o 4 12 0 1141.90 1252.81 27.43 o 6 12 0 248.43 219.54 25.49 o 8 12 0 158.94 114.38 38.32 o 1 13 0 3.07 -0.63 15.50 o 3 13 0 374.14 319.50 18.16 o -19 1 1 17.75 38.17 29.53 o -17 1 1 97.79 93.42 21.71 o -15 1 1 12.83 36.32 23.28 o -13 1 1 3411.06 3298.00 147.12 o -11 1 1 1770.95 1656.42 26.06 o -9 1 1 6423.90 5930.31 141.35 o -7 1 1 16.71 32.69 29.12 o -5 1 1 18.88 37.58 30.28 o -3 1 1 317.80 345.10 32.24 o -1 1 1 1307.73 1550.14 34.83 o 1 1 1 31709.49 33143.95 849.17 o 3 1 1 34.30 12.97 38.33 o 5 1 1 4069.01 4003.06 59.42 o 7 1 1 15756.68 14591.46 234.27 o 9 1 1 8359.68 7843.11 156.77 o 11 1 1 12633.21 12283.28 233.87 o 13 1 1 8443.70 8565.99 110.58 o 15 1 1 1946.63 2060.07 30.62 o 17 1 1 515.78 501.00 25.03 o -18 2 1 13.55 40.71 25.93 o -16 2 1 1671.22 1659.29 82.13 o -14 2 1 1217.15 1233.77 57.84 o -12 2 1 398.10 409.04 26.75 o -10 2 1 4311.42 3972.92 76.23 o -8 2 1 753.68 692.62 28.56 o -6 2 1 2038.94 2079.87 53.97 o -4 2 1 1002.76 1096.16 32.82 o -2 2 1 416.69 535.41 30.02 o 0 2 1 2548.76 2469.34 34.42 o 2 2 1 618.11 687.73 30.06 o 4 2 1 11187.20 10669.31 138.53 o 6 2 1 4865.78 4947.99 126.26 o 8 2 1 5917.66 5655.49 98.35 o 10 2 1 480.85 510.86 26.69 o 12 2 1 1698.40 1717.24 69.23 o 14 2 1 211.63 219.92 23.91 o 16 2 1 1024.00 1079.17 31.11 o 18 2 1 1127.86 1126.70 56.31 o -17 3 1 370.71 348.15 38.75 o -15 3 1 1.97 11.31 27.17 o -13 3 1 4858.31 4935.09 168.09 o -11 3 1 1586.39 1614.20 99.72 o -9 3 1 5861.49 5433.09 100.97 o -7 3 1 6.42 11.29 22.36 o -5 3 1 5410.28 4614.76 150.09 o -3 3 1 763.38 762.75 25.56 o -1 3 1 324.38 296.26 32.78 o 1 3 1 2.07 64.28 25.68 o 3 3 1 990.40 792.48 30.72 o 5 3 1 2298.49 2141.45 31.48 o 7 3 1 2796.08 2506.36 33.94 o 9 3 1 546.10 506.58 25.10 o 11 3 1 1823.28 1750.31 61.50 o 13 3 1 957.98 1076.62 47.30 o 15 3 1 1869.49 1824.11 110.21 o 17 3 1 26.55 -23.21 34.00 o -18 4 1 544.76 465.58 141.09 o -16 4 1 165.17 190.61 27.06 o -14 4 1 2811.90 2675.17 50.54 o -12 4 1 132.87 206.04 29.62 o -10 4 1 8434.97 8101.35 281.67 o -8 4 1 254.06 256.70 22.74 o -6 4 1 172.15 191.01 26.34 o -4 4 1 7643.42 7491.89 70.71 o -2 4 1 2319.74 2319.71 42.13 o 0 4 1 2835.61 2586.70 27.88 o 2 4 1 1168.42 1120.68 28.47 o 4 4 1 16837.59 15629.32 195.95 o 6 4 1 3555.24 3260.34 26.62 o 8 4 1 6065.39 5868.18 97.22 o 10 4 1 1103.09 1038.57 39.66 o 12 4 1 135.63 108.31 26.73 o 14 4 1 77.90 95.69 28.54 o 16 4 1 12.50 84.67 55.18 o -17 5 1 3.51 10.85 26.10 o -15 5 1 1870.23 1909.17 40.04 o -13 5 1 1597.25 1686.09 46.97 o -11 5 1 3426.92 3447.74 28.29 o -9 5 1 28726.53 28252.74 433.44 o -7 5 1 8382.26 7831.34 102.88 o -5 5 1 29586.44 27186.90 403.30 o -3 5 1 5307.69 4843.95 67.84 o -1 5 1 6442.83 5511.52 78.42 o 1 5 1 33504.73 31657.33 291.82 o 3 5 1 109.58 121.48 21.17 o 5 5 1 785.97 759.72 26.63 o 7 5 1 3837.69 3580.21 65.09 o 9 5 1 636.77 615.84 21.55 o 11 5 1 10657.63 10686.62 137.84 o 13 5 1 2468.44 2515.41 50.51 o 15 5 1 365.94 378.95 26.28 o 17 5 1 651.05 360.92 36.19 o -16 6 1 2.18 61.40 34.99 o -14 6 1 612.87 648.92 22.75 o -12 6 1 2539.61 2594.40 26.34 o -10 6 1 123.81 188.29 23.10 o -8 6 1 26.20 22.90 20.75 o -6 6 1 211.36 199.05 19.92 o -4 6 1 11094.02 10135.07 103.29 o -2 6 1 3332.90 2943.31 51.22 o 0 6 1 657.27 583.44 19.57 o 2 6 1 268.15 305.40 24.01 o 4 6 1 1606.41 1481.09 21.85 o 6 6 1 5876.35 5722.60 73.30 o 8 6 1 681.99 718.32 22.63 o 10 6 1 18.69 25.11 20.20 o 12 6 1 1297.31 1292.09 33.24 o 14 6 1 428.05 416.70 44.22 o 16 6 1 1121.29 1108.39 32.33 o -15 7 1 151.14 102.19 24.15 o -13 7 1 2369.36 2425.48 45.66 o -11 7 1 5153.14 5180.74 107.15 o -9 7 1 2787.14 2761.26 83.41 o -7 7 1 0.62 -16.28 19.16 o -5 7 1 9382.28 9020.46 163.57 o -3 7 1 3149.13 2988.51 44.04 o -1 7 1 3729.12 3329.75 58.02 o 1 7 1 232.65 206.87 18.52 o 3 7 1 785.93 788.87 18.31 o 5 7 1 178.65 195.56 19.42 o 7 7 1 96.39 86.33 22.50 o 9 7 1 2917.96 2989.59 37.85 o 11 7 1 230.70 269.16 19.38 o 13 7 1 1298.09 1377.20 24.55 o 15 7 1 1669.37 1612.38 47.83 o -14 8 1 647.63 667.42 29.05 o -12 8 1 69.43 121.46 18.15 o -10 8 1 184.81 163.56 22.14 o -8 8 1 770.35 817.78 35.23 o -6 8 1 1620.27 1505.55 69.54 o -4 8 1 515.70 548.21 24.47 o -2 8 1 592.07 526.73 31.05 o 0 8 1 285.99 306.42 21.18 o 2 8 1 721.75 723.81 18.85 o 4 8 1 2935.55 2983.85 50.15 o 6 8 1 1925.78 1965.11 47.88 o 8 8 1 259.15 314.06 18.34 o 10 8 1 11.26 48.51 18.38 o 12 8 1 1511.01 1588.93 44.72 o 14 8 1 74.22 48.34 26.90 o -13 9 1 71.60 92.18 22.52 o -11 9 1 52.76 34.42 24.55 o -9 9 1 5805.02 5709.22 87.27 o -7 9 1 1285.40 1314.90 30.14 o -5 9 1 5254.90 5116.46 89.92 o -3 9 1 2520.28 2439.81 61.81 o -1 9 1 2.31 1.59 15.69 o 1 9 1 11661.89 11489.34 200.94 o 3 9 1 330.29 347.11 17.90 o 5 9 1 322.26 333.67 17.65 o 7 9 1 3179.47 3154.31 119.89 o 9 9 1 665.05 688.59 19.97 o 11 9 1 6508.79 6487.19 272.95 o 13 9 1 39.67 16.88 45.87 o -12 10 1 1329.01 1230.99 41.55 o -10 10 1 4135.60 4219.70 122.45 o -8 10 1 112.53 107.35 32.06 o -6 10 1 2166.06 2077.38 59.87 o -4 10 1 3844.61 3769.25 110.20 o -2 10 1 7647.68 7715.61 107.85 o 0 10 1 1265.03 1281.97 22.71 o 2 10 1 488.42 544.25 17.45 o 4 10 1 1.83 11.96 15.60 o 6 10 1 3999.31 4053.15 95.05 o 8 10 1 37.62 15.05 20.60 o 10 10 1 196.70 226.94 18.13 o 12 10 1 0.68 53.16 30.31 o -11 11 1 529.54 361.62 29.34 o -9 11 1 1.03 -14.56 24.88 o -7 11 1 2538.90 2516.13 81.81 o -5 11 1 558.08 591.57 17.53 o -3 11 1 393.28 361.71 16.49 o -1 11 1 153.36 189.69 15.82 o 1 11 1 8.67 56.98 15.83 o 3 11 1 1306.66 1284.27 43.66 o 5 11 1 422.89 387.25 24.13 o 7 11 1 529.36 534.81 45.94 o 9 11 1 1.75 29.53 19.74 o -8 12 1 290.51 289.61 26.51 o -6 12 1 121.55 110.18 15.85 o -4 12 1 148.20 108.93 16.58 o -2 12 1 6.74 16.67 18.68 o 0 12 1 148.17 209.05 18.84 o 2 12 1 31.26 53.54 16.24 o 4 12 1 161.26 153.45 27.11 o 6 12 1 64.61 64.56 18.34 o -3 13 1 24.67 32.76 16.76 o -1 13 1 665.25 673.28 51.33 o 1 13 1 1988.15 1801.22 134.70 o 3 13 1 0.99 47.51 24.58 o -18 0 2 7965.93 8676.04 180.04 o -16 0 2 3846.16 3829.36 73.50 o -14 0 2 4115.24 3982.76 119.82 o -12 0 2 3030.01 2742.85 236.04 o -10 0 2 1861.13 1890.35 64.42 o -8 0 2 20584.98 20248.47 713.83 o -6 0 2 18487.82 18559.94 496.66 o -4 0 2 32951.56 35760.05 951.88 o -2 0 2 32108.72 35076.76 228.53 o 0 0 2 1784.08 2105.57 81.29 o 2 0 2 4176.37 4479.12 130.12 o 4 0 2 240.22 165.37 46.46 o 6 0 2 9873.44 9942.65 346.21 o 8 0 2 41253.98 38753.51 1711.10 o 10 0 2 1985.34 2004.51 171.63 o 12 0 2 12838.59 13244.17 136.26 o 14 0 2 360.87 319.00 33.93 o 16 0 2 445.88 451.71 34.34 o -19 1 2 168.35 159.70 26.73 o -17 1 2 903.44 950.33 44.91 o -15 1 2 654.45 661.09 27.35 o -13 1 2 2256.00 2280.73 51.29 o -11 1 2 1565.01 1461.64 56.78 o -9 1 2 2649.70 2491.10 66.06 o -7 1 2 3494.25 3307.60 67.04 o -5 1 2 22.35 13.48 29.16 o -3 1 2 1233.70 1277.31 39.55 o -1 1 2 136.80 189.39 34.32 o 1 1 2 3198.61 3240.13 49.16 o 3 1 2 15920.22 15658.18 264.03 o 5 1 2 90.16 97.93 28.86 o 7 1 2 1739.12 1696.29 27.53 o 9 1 2 808.22 806.72 28.35 o 11 1 2 1005.66 944.07 44.03 o 13 1 2 3693.53 3807.37 66.79 o 15 1 2 50.91 82.07 23.23 o 17 1 2 1972.94 2034.40 127.93 o -18 2 2 4821.52 4832.92 103.44 o -16 2 2 380.54 424.44 26.22 o -14 2 2 42.35 62.79 22.63 o -12 2 2 942.47 1009.38 28.84 o -10 2 2 39.97 83.80 23.03 o -8 2 2 1325.10 1234.91 40.53 o -6 2 2 55730.22 54623.36 1905.68 o -4 2 2 5042.22 4999.17 62.95 o -2 2 2 16437.50 16714.38 384.31 o 0 2 2 1537.25 1282.01 32.38 o 2 2 2 4854.41 5304.86 100.66 o 4 2 2 5306.26 5104.44 113.58 o 6 2 2 10775.32 10280.10 291.65 o 8 2 2 2472.79 2376.99 65.50 o 10 2 2 4383.11 4467.03 80.25 o 12 2 2 122.55 167.67 26.85 o 14 2 2 55.38 74.78 25.12 o 16 2 2 467.33 520.67 26.85 o -19 3 2 356.39 237.06 31.10 o -17 3 2 60.17 59.13 26.55 o -15 3 2 63.31 32.86 25.77 o -13 3 2 2506.15 2542.27 130.14 o -11 3 2 10507.71 10065.25 345.06 o -9 3 2 2.96 28.61 24.13 o -7 3 2 3489.85 3171.77 88.94 o -5 3 2 468.78 569.27 24.94 o -3 3 2 48956.85 48940.98 914.50 o -1 3 2 87270.83 81475.46 1489.97 o 1 3 2 6702.56 6190.65 80.23 o 3 3 2 8049.09 7547.68 126.63 o 5 3 2 4115.39 3587.24 60.44 o 7 3 2 21728.11 20120.11 602.57 o 9 3 2 2.27 34.98 23.92 o 11 3 2 413.98 435.43 23.26 o 13 3 2 364.76 373.12 24.71 o 15 3 2 929.59 917.59 33.67 o 17 3 2 526.33 381.30 74.01 o -18 4 2 625.22 540.91 50.80 o -16 4 2 424.23 505.74 33.72 o -14 4 2 2873.65 2956.35 53.44 o -12 4 2 2213.23 2249.63 70.58 o -10 4 2 6.84 26.67 25.54 o -8 4 2 13020.78 12276.61 499.58 o -6 4 2 10376.67 9433.65 247.64 o -4 4 2 929.06 935.45 27.98 o -2 4 2 13130.92 12714.03 160.19 o 0 4 2 4136.50 3830.76 43.09 o 2 4 2 87798.80 80801.78 1733.80 o 4 4 2 11673.40 10646.29 185.30 o 6 4 2 6024.46 5820.33 88.36 o 8 4 2 158.18 168.90 31.83 o 10 4 2 667.22 706.69 32.15 o 12 4 2 5908.65 6063.15 208.77 o 14 4 2 197.51 197.49 27.98 o 16 4 2 382.85 366.46 53.75 o -17 5 2 212.35 249.52 26.68 o -15 5 2 198.50 172.33 26.28 o -13 5 2 2787.45 2843.51 113.19 o -11 5 2 151.02 144.14 27.26 o -9 5 2 1413.95 1368.04 33.47 o -7 5 2 1477.22 1426.29 50.06 o -5 5 2 1609.80 1563.14 43.96 o -3 5 2 391.35 311.13 21.28 o -1 5 2 209.88 258.31 21.73 o 1 5 2 4779.04 4474.78 42.23 o 3 5 2 6289.31 5869.33 78.45 o 5 5 2 338.99 336.42 20.02 o 7 5 2 186.01 175.92 24.35 o 9 5 2 1382.46 1483.07 47.42 o 11 5 2 490.94 490.47 27.51 o 13 5 2 1611.97 1733.93 44.07 o 15 5 2 76.34 119.18 26.04 o -16 6 2 553.13 548.32 28.89 o -14 6 2 116.63 101.33 25.94 o -12 6 2 9943.91 10191.25 209.04 o -10 6 2 88.86 187.39 23.29 o -8 6 2 1226.58 1216.76 31.47 o -6 6 2 4276.77 4027.81 76.15 o -4 6 2 3139.14 2912.51 74.43 o -2 6 2 6050.32 5738.46 97.04 o 0 6 2 39.54 24.84 20.81 o 2 6 2 40745.82 39533.85 487.95 o 4 6 2 2088.72 2018.69 37.73 o 6 6 2 2943.04 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