#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228057.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228057_Fobs loop_ _publ_author_name 'Kim, Kyounghee' 'Na, Jooran' 'Yun, Hoseop' _publ_section_title ; The two-dimensional thiophosphate CsCrP~2~S~7~ ; _journal_coeditor_code WM2382 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i65 _journal_volume 66 _journal_year 2010 _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 97.572 _cell_angle_gamma 90.000 _cell_length_a 8.5867 _cell_length_b 9.5461 _cell_length_c 6.7504 _exptl_crystal_F_000 441.96 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file wm2382Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Q-43 KKH (P-04 AGAIN)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.18 _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 -12 0 1153.67 1258.64 236.78 o 2 -12 0 36.02 43.92 83.89 o 1 -11 0 247.87 238.15 48.04 o 3 -11 0 950.43 824.60 92.57 o 5 -11 0 152.70 181.31 101.69 o 0 -10 0 712.61 636.09 104.69 o 2 -10 0 2166.63 2374.91 150.98 o 4 -10 0 482.33 494.64 89.83 o 6 -10 0 404.51 318.07 235.39 o 1 -9 0 294.70 313.50 30.90 o 3 -9 0 1316.58 1338.68 87.61 o 5 -9 0 1295.29 1400.07 119.15 o 7 -9 0 242.66 -3.41 99.83 o 0 -8 0 6132.20 6349.07 223.08 o 2 -8 0 804.96 905.98 70.70 o 4 -8 0 2246.48 2728.14 160.83 o 6 -8 0 1995.12 2349.69 173.83 o 8 -8 0 128.63 0.63 67.38 o 1 -7 0 2003.70 1969.10 72.30 o 3 -7 0 3164.32 3103.44 130.63 o 5 -7 0 265.88 196.58 70.72 o 7 -7 0 1626.66 1781.13 138.12 o 9 -7 0 1363.26 1387.65 170.16 o 0 -6 0 9600.95 9754.68 313.85 o 2 -6 0 2966.28 2902.63 70.96 o 4 -6 0 606.43 655.13 80.08 o 6 -6 0 2647.23 2833.38 179.44 o 8 -6 0 400.66 367.94 83.81 o 1 -5 0 11357.30 11211.35 156.36 o 3 -5 0 1826.73 1709.45 74.90 o 5 -5 0 3278.71 3379.64 276.94 o 7 -5 0 3282.75 3480.01 148.35 o 9 -5 0 136.89 141.42 67.55 o 0 -4 0 1683.37 1568.20 69.87 o 2 -4 0 1010.75 1079.44 59.32 o 4 -4 0 5536.25 5631.80 156.12 o 6 -4 0 404.99 557.67 84.49 o 8 -4 0 886.41 995.73 138.00 o 10 -4 0 2021.08 1985.41 308.28 o 1 -3 0 6808.83 6877.51 100.99 o 3 -3 0 3300.82 3058.81 113.99 o 5 -3 0 3029.47 2846.15 122.82 o 7 -3 0 2533.30 2455.22 156.00 o 9 -3 0 371.88 378.56 95.64 o 0 -2 0 6108.16 6276.02 125.70 o 2 -2 0 29874.61 30279.73 521.98 o 4 -2 0 6154.83 6316.89 235.85 o 6 -2 0 4114.79 4080.95 345.88 o 8 -2 0 7811.26 7426.03 349.13 o 10 -2 0 194.17 184.18 103.76 o 1 -1 0 1308.78 1314.35 68.71 o 3 -1 0 16530.49 16779.26 438.74 o 5 -1 0 3397.33 3433.29 181.99 o 7 -1 0 504.21 497.70 134.17 o 9 -1 0 2089.63 2129.62 220.99 o 11 -1 0 854.66 1062.25 247.46 o 2 0 0 3281.04 3160.76 93.88 o 4 0 0 5481.06 5485.43 141.35 o 6 0 0 27545.64 26894.82 775.80 o 8 0 0 1747.48 1667.67 185.71 o 10 0 0 2550.79 2290.25 246.53 o 1 1 0 1222.91 1247.96 40.80 o 3 1 0 16849.49 17239.85 307.60 o 5 1 0 3414.38 3225.66 140.43 o 7 1 0 376.10 373.27 121.64 o 9 1 0 2280.58 2172.33 218.21 o 11 1 0 851.22 1000.04 219.60 o 0 2 0 6977.09 6922.03 115.14 o 2 2 0 29992.62 30152.13 402.62 o 4 2 0 6643.93 6608.48 180.14 o 6 2 0 4542.23 4421.56 186.70 o 8 2 0 7684.44 7993.37 345.88 o 10 2 0 306.84 344.95 132.78 o 1 3 0 7044.70 7239.42 109.99 o 3 3 0 3223.68 2984.94 68.02 o 5 3 0 2794.76 2653.63 89.42 o 7 3 0 2796.14 2623.54 87.43 o 9 3 0 383.82 396.06 49.67 o 0 4 0 1664.30 1549.91 98.89 o 2 4 0 1290.10 1402.65 45.18 o 4 4 0 5699.81 5669.53 101.58 o 6 4 0 481.30 545.59 47.08 o 8 4 0 957.35 927.36 69.28 o 10 4 0 1996.99 2146.73 162.76 o 1 5 0 11505.20 11206.11 159.48 o 3 5 0 1389.22 1325.69 58.24 o 5 5 0 3313.59 3270.57 82.05 o 7 5 0 3297.77 3205.92 93.07 o 9 5 0 107.62 74.32 52.85 o 0 6 0 9279.25 9156.02 203.42 o 2 6 0 2990.91 3023.54 84.28 o 4 6 0 628.30 583.06 47.24 o 6 6 0 2497.03 2612.50 83.20 o 8 6 0 403.75 376.19 49.06 o 1 7 0 1956.72 1908.33 63.93 o 3 7 0 3018.20 3052.08 107.54 o 5 7 0 296.19 286.49 37.14 o 7 7 0 1643.31 1481.87 67.97 o 9 7 0 1207.14 1069.02 108.63 o 0 8 0 6304.44 6217.11 156.36 o 2 8 0 673.32 716.29 47.95 o 4 8 0 2161.86 2387.84 65.88 o 6 8 0 2054.06 2027.48 83.55 o 8 8 0 91.89 50.27 45.58 o 1 9 0 251.77 286.47 38.56 o 3 9 0 1357.23 1242.39 59.55 o 5 9 0 1275.84 1149.26 58.26 o 7 9 0 222.81 128.23 46.02 o 0 10 0 843.09 692.76 210.55 o 2 10 0 2177.20 2068.14 171.19 o 4 10 0 416.75 399.23 269.74 o 6 10 0 468.82 532.06 102.14 o 1 11 0 249.74 243.74 135.10 o 3 11 0 937.85 774.41 124.42 o 5 11 0 155.88 145.78 73.36 o -2 -12 1 386.37 583.69 209.44 o 0 -12 1 393.31 430.25 176.19 o 2 -12 1 1310.95 1357.46 297.13 o -5 -11 1 90.66 25.53 51.18 o -3 -11 1 239.43 132.64 191.05 o -1 -11 1 2420.07 2558.69 318.53 o 1 -11 1 3.94 5.42 30.89 o 3 -11 1 148.67 224.38 80.64 o -6 -10 1 358.11 140.98 149.26 o -4 -10 1 475.87 524.80 65.40 o -2 -10 1 311.22 246.68 33.23 o 0 -10 1 114.07 54.48 43.68 o 2 -10 1 746.14 781.07 97.97 o 4 -10 1 380.10 291.98 88.36 o 6 -10 1 319.07 214.11 223.31 o -7 -9 1 112.15 -8.53 81.18 o -5 -9 1 1356.70 1789.95 116.57 o -3 -9 1 974.62 904.89 84.76 o -1 -9 1 401.74 422.05 31.09 o 1 -9 1 1691.06 1972.34 125.56 o 3 -9 1 638.52 752.89 114.14 o 5 -9 1 509.93 616.12 99.63 o 7 -9 1 844.64 618.57 418.08 o -8 -8 1 1963.18 2277.48 144.24 o -6 -8 1 1024.20 1022.16 125.05 o -4 -8 1 1852.22 1904.87 85.41 o -2 -8 1 2102.30 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79.31 o 9 -5 1 318.11 290.84 88.09 o -10 -4 1 1761.82 2046.51 260.46 o -8 -4 1 3734.86 3732.54 135.96 o -6 -4 1 1846.35 1760.46 94.79 o -4 -4 1 18885.83 18886.66 405.11 o -2 -4 1 8162.29 8390.43 119.73 o 0 -4 1 3543.58 3353.82 46.36 o 2 -4 1 34065.75 32912.75 602.08 o 4 -4 1 782.90 818.98 116.53 o 6 -4 1 4957.64 4837.72 280.42 o 8 -4 1 7091.45 6389.06 472.40 o 10 -4 1 354.26 379.70 122.24 o -9 -3 1 861.22 805.43 69.74 o -7 -3 1 4623.59 4406.11 133.21 o -5 -3 1 8673.63 8730.88 194.26 o -3 -3 1 3455.68 3393.34 71.35 o -1 -3 1 19425.61 19598.06 229.30 o 1 -3 1 10293.75 10790.61 389.99 o 3 -3 1 4503.64 4583.76 195.46 o 5 -3 1 7671.52 7208.75 413.20 o 7 -3 1 577.75 594.73 150.89 o 9 -3 1 1526.07 1918.37 364.45 o -10 -2 1 1422.71 1345.46 336.60 o -8 -2 1 108.96 100.79 59.01 o -6 -2 1 11546.63 11374.27 253.37 o -4 -2 1 9811.37 9586.80 181.27 o -2 -2 1 1924.68 2084.93 49.66 o 0 -2 1 19439.91 18787.92 326.47 o 2 -2 1 20158.21 19943.60 395.10 o 4 -2 1 9528.18 9229.42 202.96 o 6 -2 1 315.80 282.74 195.46 o 8 -2 1 3110.12 3320.01 252.56 o 10 -2 1 2801.03 3022.88 309.67 o -11 -1 1 1083.88 1155.11 234.92 o -9 -1 1 2955.66 2880.06 128.60 o -7 -1 1 1759.88 1767.47 71.34 o -5 -1 1 4932.78 4779.72 105.14 o -3 -1 1 12200.80 12093.19 195.01 o -1 -1 1 13895.36 14309.70 181.08 o 1 -1 1 13791.41 14070.04 253.03 o 3 -1 1 6955.55 6660.68 174.11 o 5 -1 1 5528.89 5152.45 153.95 o 7 -1 1 5053.81 4792.22 273.92 o 9 -1 1 777.25 955.94 309.67 o -10 0 1 547.97 352.85 254.89 o -8 0 1 2275.04 2108.09 84.71 o -6 0 1 322.35 372.81 110.50 o -4 0 1 2328.03 2449.96 135.57 o -2 0 1 899.05 1118.43 97.03 o 0 0 1 3405.42 3588.27 80.27 o 2 0 1 14634.80 14812.43 269.15 o 4 0 1 120.48 124.40 45.47 o 6 0 1 41.95 43.98 51.37 o 8 0 1 300.31 262.31 123.50 o 10 0 1 41.65 144.39 145.32 o -11 1 1 1103.93 1165.28 167.46 o -9 1 1 2654.50 2733.93 176.55 o -7 1 1 1924.10 2253.11 188.49 o -5 1 1 4969.67 4964.00 212.64 o -3 1 1 12107.97 12238.06 186.71 o -1 1 1 13120.88 13227.41 228.98 o 1 1 1 14026.11 14254.34 274.05 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1181.15 1033.89 64.59 o -4 8 1 2017.71 1990.95 92.11 o -2 8 1 1960.51 1965.08 76.34 o 0 8 1 603.76 415.02 45.64 o 2 8 1 3389.76 3316.10 150.71 o 4 8 1 203.12 137.60 27.23 o 6 8 1 725.22 723.80 52.36 o 8 8 1 592.19 17.64 72.43 o -7 9 1 88.73 110.09 58.90 o -5 9 1 1257.70 1421.15 71.58 o -3 9 1 1048.52 1022.52 72.82 o -1 9 1 343.93 309.48 26.65 o 1 9 1 1655.20 1658.45 103.38 o 3 9 1 623.14 704.20 85.63 o 5 9 1 431.47 214.05 195.92 o 7 9 1 912.78 1048.33 155.07 o -6 10 1 336.67 225.78 54.86 o -4 10 1 498.33 305.40 211.94 o -2 10 1 334.57 193.66 53.94 o 0 10 1 99.90 151.51 63.23 o 2 10 1 777.10 751.13 106.58 o 4 10 1 360.72 180.65 141.84 o 6 10 1 339.20 2.32 153.21 o -1 11 1 2382.18 2226.22 248.39 o 1 11 1 15.93 6.41 20.92 o 3 11 1 105.33 160.64 77.53 o 0 12 1 375.61 454.06 184.32 o 0 -12 2 132.85 109.80 70.72 o -3 -11 2 24.09 2.10 48.10 o -1 -11 2 187.49 176.60 64.72 o 1 -11 2 610.52 623.77 134.36 o 3 -11 2 100.65 48.27 106.76 o -6 -10 2 295.91 218.18 154.14 o -4 -10 2 2585.45 2841.45 181.74 o -2 -10 2 479.10 564.62 72.53 o 0 -10 2 474.08 634.81 82.52 o 2 -10 2 1713.79 1939.33 167.08 o 4 -10 2 399.08 251.86 216.82 o -7 -9 2 1050.01 634.65 515.11 o -5 -9 2 1205.45 1303.19 80.18 o -3 -9 2 906.85 1059.94 68.42 o -1 -9 2 2526.24 2498.55 140.24 o 1 -9 2 1499.29 1387.80 141.18 o 3 -9 2 245.62 358.81 113.28 o 5 -9 2 453.91 301.63 227.26 o -8 -8 2 361.81 285.66 227.96 o -6 -8 2 1605.04 1857.43 132.00 o -4 -8 2 303.90 374.04 41.42 o -2 -8 2 2095.24 2199.50 42.35 o 0 -8 2 2397.06 2686.18 124.33 o 2 -8 2 896.85 1240.55 110.28 o 4 -8 2 2924.24 3253.44 210.85 o 6 -8 2 398.82 241.67 215.42 o -9 -7 2 913.47 957.96 103.32 o -7 -7 2 362.41 384.43 74.10 o -5 -7 2 2985.63 3132.38 93.31 o -3 -7 2 3844.76 3723.66 132.48 o -1 -7 2 800.23 814.27 70.46 o 1 -7 2 2544.20 2660.75 138.41 o 3 -7 2 1754.42 1810.85 127.21 o 5 -7 2 1623.93 1884.79 139.56 o 7 -7 2 1092.60 1183.65 138.20 o -8 -6 2 1045.65 1193.49 95.83 o -6 -6 2 133.50 167.49 87.78 o -4 -6 2 769.03 811.12 54.41 o -2 -6 2 3209.98 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