#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012692.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_2012692_Fobs loop_ _publ_author_name 'Kim, Changkeun' 'Yun, Hoseop' _publ_section_title ; A new quaternary thiophosphate, RbNb~2~(S~2~)~3~(PS~4~) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i53 _journal_page_last i54 _journal_volume 58 _journal_year 2002 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.370 _cell_angle_gamma 90.000 _cell_length_a 12.7733 _cell_length_b 7.5285 _cell_length_c 7.1082 _exptl_crystal_F_000 588.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file br1362Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RbNb2PS10 Pn with abs corr data' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.88 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, 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 0 0 -8 275.69 402.60 66.77 o 2 0 -8 2452.64 2693.10 125.52 o 6 0 -8 2882.96 2889.72 130.21 o 8 0 -8 6921.90 5858.86 186.71 o 0 1 -8 302.18 363.33 68.74 o 1 1 -8 1511.27 1482.68 104.31 o 2 1 -8 261.57 242.21 46.48 o 3 1 -8 68.37 24.21 32.72 o 4 1 -8 702.24 689.85 78.62 o 5 1 -8 163.83 134.83 35.34 o 6 1 -8 230.77 150.55 37.31 o 7 1 -8 317.79 404.59 73.98 o 8 1 -8 5288.34 4928.00 171.00 o 1 2 -8 783.56 877.31 88.45 o 2 2 -8 1846.70 1832.07 113.56 o 3 2 -8 406.12 372.57 72.03 o 4 2 -8 117.95 90.31 34.69 o 5 2 -8 168.25 128.28 36.65 o 6 2 -8 273.55 349.57 64.81 o 1 0 -7 2844.56 2869.50 117.78 o 3 0 -7 8727.15 8416.21 192.38 o 5 0 -7 696.01 816.40 77.32 o 7 0 -7 7877.13 7312.53 184.64 o 9 0 -7 1403.53 1353.98 98.40 o 11 0 -7 467.74 495.72 76.62 o 1 1 -7 857.38 926.76 79.31 o 2 1 -7 270.72 294.60 42.55 o 3 1 -7 4242.53 4178.64 138.56 o 4 1 -7 687.09 712.86 69.45 o 5 1 -7 2060.77 1855.28 99.86 o 6 1 -7 562.03 443.45 68.12 o 7 1 -7 3420.94 3221.13 128.42 o 8 1 -7 1574.88 1391.23 99.75 o 9 1 -7 338.46 427.53 69.40 o 10 1 -7 128.97 72.65 35.34 o 11 1 -7 273.22 354.15 68.74 o 0 2 -7 465.88 495.10 66.80 o 1 2 -7 459.21 518.67 67.45 o 2 2 -7 274.39 309.65 60.88 o 3 2 -7 2292.33 2153.08 110.41 o 4 2 -7 2124.47 1978.26 105.78 o 5 2 -7 674.19 601.44 74.03 o 6 2 -7 262.50 254.65 36.01 o 7 2 -7 2997.37 2968.15 123.70 o 8 2 -7 577.48 539.07 71.40 o 9 2 -7 51.16 56.93 34.68 o 10 2 -7 76.02 94.23 34.68 o 0 3 -7 791.80 823.67 83.22 o 1 3 -7 1358.92 1334.24 97.74 o 2 3 -7 51.36 83.11 31.41 o 3 3 -7 264.73 366.60 60.88 o 4 3 -7 3415.12 3495.31 137.63 o 5 3 -7 502.85 508.88 73.35 o 6 3 -7 1593.20 1619.59 103.03 o 7 3 -7 856.66 751.01 82.57 o 8 3 -7 3012.08 2725.36 127.62 o 9 3 -7 1298.45 1187.65 94.43 o 0 4 -7 1370.53 1551.19 102.98 o 1 4 -7 1030.46 1100.61 92.43 o 2 4 -7 224.74 213.39 37.97 o 3 4 -7 229.65 282.13 47.78 o 4 4 -7 3486.71 3453.36 140.24 o 5 4 -7 548.59 542.30 81.21 o 6 4 -7 344.86 306.41 47.79 o 7 4 -7 129.77 89.66 36.00 o 8 4 -7 322.17 301.15 50.41 o 3 5 -7 784.56 854.37 89.76 o 0 0 -6 6775.16 7092.47 161.39 o 2 0 -6 13341.60 13388.22 217.05 o 4 0 -6 1418.29 1356.18 81.40 o 6 0 -6 267.56 192.48 37.97 o 8 0 -6 825.04 844.20 72.75 o 10 0 -6 5464.77 5303.34 161.99 o 12 0 -6 114.86 77.22 35.99 o 0 1 -6 318.72 273.70 54.35 o 1 1 -6 310.92 297.27 55.66 o 2 1 -6 9439.28 8864.78 126.37 o 3 1 -6 3701.82 3471.20 116.12 o 4 1 -6 57.34 22.71 42.54 o 5 1 -6 202.04 153.18 29.46 o 6 1 -6 488.15 492.57 57.64 o 7 1 -6 920.52 932.25 76.05 o 8 1 -6 1494.08 1346.77 87.29 o 9 1 -6 230.87 314.21 57.61 o 10 1 -6 3103.14 3044.81 125.72 o 12 1 -6 1158.22 1202.48 95.07 o 0 2 -6 3808.83 4093.11 130.61 o 1 2 -6 239.31 244.84 37.97 o 2 2 -6 2472.55 2616.98 107.23 o 3 2 -6 3434.53 3287.67 116.69 o 4 2 -6 1691.97 1668.10 88.00 o 5 2 -6 928.80 803.80 72.77 o 6 2 -6 3211.34 3006.55 115.28 o 7 2 -6 409.86 394.88 57.63 o 8 2 -6 257.03 261.21 34.04 o 9 2 -6 2768.30 2526.06 114.46 o 10 2 -6 1431.40 1270.15 91.85 o 11 2 -6 292.02 319.47 45.83 o 12 2 -6 422.62 341.80 51.73 o 0 3 -6 495.04 580.97 66.15 o 1 3 -6 180.81 198.33 39.27 o 2 3 -6 310.85 318.86 56.96 o 3 3 -6 10092.42 10206.57 201.75 o 4 3 -6 58.49 87.69 30.10 o 5 3 -6 452.12 489.23 60.25 o 6 3 -6 5162.97 4825.01 146.77 o 7 3 -6 2519.68 2297.59 109.16 o 8 3 -6 628.07 643.97 71.41 o 9 3 -6 1331.75 1111.18 91.83 o 10 3 -6 1140.88 1070.71 93.76 o 11 3 -6 436.57 398.13 52.39 o 0 4 -6 100.60 94.24 30.76 o 1 4 -6 482.42 595.99 65.49 o 2 4 -6 1647.00 1585.97 95.18 o 3 4 -6 2161.11 2101.45 106.45 o 4 4 -6 1772.56 1881.16 98.49 o 5 4 -6 575.25 548.93 69.44 o 6 4 -6 1730.30 1616.28 98.47 o 7 4 -6 462.11 566.47 69.42 o 8 4 -6 281.35 253.35 37.32 o 9 4 -6 3417.11 3265.97 140.88 o 0 5 -6 1999.95 2098.84 114.92 o 1 5 -6 992.12 1090.12 90.46 o 2 5 -6 597.82 640.63 76.64 o 3 5 -6 2427.73 2475.93 118.31 o 4 5 -6 19.47 29.45 31.41 o 5 5 -6 165.87 163.63 35.34 o 6 5 -6 771.33 717.48 81.25 o 7 5 -6 907.12 691.42 82.58 o 8 5 -6 88.62 135.46 34.68 o 0 6 -6 1305.71 1436.83 101.65 o 1 6 -6 329.92 364.01 51.07 o 2 6 -6 1034.62 1044.20 91.77 o 3 6 -6 411.82 321.50 49.76 o 4 6 -6 143.69 133.51 36.00 o 5 6 -6 180.60 159.05 37.96 o 1 0 -5 3726.83 3562.65 104.41 o 3 0 -5 1380.37 1360.80 70.93 o 5 0 -5 9254.26 8997.78 161.44 o 7 0 -5 844.90 873.32 66.88 o 9 0 -5 15431.59 15194.92 241.36 o 11 0 -5 2450.22 2259.78 111.77 o 13 0 -5 524.37 447.97 74.66 o 0 1 -5 207.31 253.36 32.08 o 1 1 -5 1729.19 1765.52 75.59 o 2 1 -5 796.19 793.40 59.01 o 3 1 -5 1216.02 1194.70 66.30 o 4 1 -5 666.84 585.32 57.68 o 5 1 -5 3660.33 3635.62 108.97 o 6 1 -5 704.43 598.43 58.34 o 7 1 -5 42.22 40.57 24.87 o 8 1 -5 1881.37 1872.10 88.71 o 9 1 -5 14098.82 13368.88 225.80 o 10 1 -5 53.59 23.56 28.14 o 11 1 -5 268.83 246.81 42.55 o 12 1 -5 91.52 98.82 31.41 o 13 1 -5 211.03 246.11 47.78 o 0 2 -5 575.88 634.94 60.28 o 1 2 -5 3900.06 3729.29 111.01 o 2 2 -5 486.13 498.55 54.38 o 3 2 -5 374.52 344.50 49.78 o 4 2 -5 1233.44 1264.76 72.85 o 5 2 -5 5145.06 4917.36 127.87 o 6 2 -5 1502.05 1425.59 79.45 o 7 2 -5 666.18 635.00 63.57 o 8 2 -5 4172.97 4032.50 126.78 o 9 2 -5 2060.16 1960.94 98.57 o 10 2 -5 122.95 96.21 30.76 o 11 2 -5 1204.27 1174.59 90.50 o 12 2 -5 50.37 3.93 34.03 o 13 2 -5 434.78 489.80 75.30 o 0 3 -5 285.45 212.79 37.32 o 1 3 -5 2899.36 2862.51 102.77 o 2 3 -5 3196.38 3336.69 108.12 o 3 3 -5 963.14 848.62 66.24 o 4 3 -5 1532.02 1350.12 81.43 o 5 3 -5 2515.46 2483.70 98.72 o 6 3 -5 2825.73 2799.79 105.35 o 7 3 -5 292.90 360.76 55.65 o 8 3 -5 6769.75 6239.52 162.57 o 9 3 -5 193.00 301.76 58.91 o 10 3 -5 260.06 239.60 45.17 o 11 3 -5 166.30 148.57 36.65 o 12 3 -5 1487.41 1403.29 101.69 o 13 3 -5 1203.25 1260.84 102.28 o 0 4 -5 90.99 87.04 26.83 o 1 4 -5 537.32 547.65 62.23 o 2 4 -5 3829.21 3909.51 124.05 o 3 4 -5 2368.85 2096.83 96.03 o 4 4 -5 1140.96 1077.06 78.06 o 5 4 -5 192.44 151.86 30.77 o 6 4 -5 1844.17 1774.14 93.27 o 7 4 -5 3140.56 2886.90 119.19 o 8 4 -5 3552.50 3380.89 129.15 o 9 4 -5 1903.59 1680.50 103.10 o 10 4 -5 560.65 499.10 75.98 o 12 4 -5 1353.44 1365.45 104.28 o 0 5 -5 290.01 322.76 60.89 o 1 5 -5 1026.47 895.65 78.03 o 2 5 -5 3763.87 3665.79 130.54 o 3 5 -5 1416.59 1378.01 85.96 o 4 5 -5 1299.26 1216.93 83.32 o 5 5 -5 151.37 197.66 32.73 o 6 5 -5 1566.13 1583.03 95.17 o 7 5 -5 786.94 859.75 79.95 o 8 5 -5 2547.38 2499.49 116.36 o 9 5 -5 1547.47 1505.86 101.70 o 10 5 -5 1046.97 978.69 91.12 o 0 6 -5 417.66 436.76 49.77 o 1 6 -5 3525.64 3819.36 140.29 o 2 6 -5 3666.52 3527.94 135.06 o 3 6 -5 1379.30 1089.63 89.87 o 4 6 -5 650.10 593.53 74.68 o 5 6 -5 2452.83 2311.63 117.65 o 6 6 -5 1618.80 1422.07 98.44 o 7 6 -5 1254.59 1298.44 98.37 o 8 6 -5 491.85 436.15 75.31 o 0 7 -5 344.73 449.78 51.72 o 1 7 -5 1923.56 1804.72 113.57 o 3 7 -5 234.22 280.16 47.78 o 4 7 -5 338.74 445.85 71.36 o 5 7 -5 2069.38 1988.30 119.51 o 0 0 -4 4635.69 4655.52 103.60 o 2 0 -4 16952.31 15929.92 188.52 o 4 0 -4 40304.48 39410.18 306.11 o 6 0 -4 3238.86 3188.52 95.76 o 8 0 -4 10715.38 10493.82 182.10 o 10 0 -4 740.74 876.92 71.44 o 12 0 -4 1583.48 1529.98 94.52 o 14 0 -4 3143.58 3243.12 141.46 o 0 1 -4 472.27 498.02 47.18 o 1 1 -4 879.67 855.01 53.15 o 2 1 -4 1583.44 1623.19 65.77 o 3 1 -4 650.15 540.28 47.21 o 4 1 -4 20849.71 20172.80 221.95 o 5 1 -4 2828.91 2834.02 87.10 o 6 1 -4 2768.27 2618.64 87.05 o 7 1 -4 290.98 314.97 47.80 o 8 1 -4 1180.22 1195.69 70.88 o 9 1 -4 662.67 625.19 61.60 o 10 1 -4 2665.18 2713.61 110.57 o 11 1 -4 137.07 98.83 31.42 o 12 1 -4 151.03 145.30 34.69 o 13 1 -4 318.90 284.14 49.76 o 14 1 -4 5137.29 5888.05 182.23 o 0 2 -4 4180.38 4224.84 106.65 o 1 2 -4 1250.96 1196.68 62.40 o 2 2 -4 4325.75 4286.27 103.41 o 3 2 -4 3042.33 3015.55 89.80 o 4 2 -4 7770.24 7786.23 140.51 o 5 2 -4 2642.05 2607.08 89.65 o 6 2 -4 1306.29 1223.93 67.63 o 7 2 -4 903.23 903.07 64.93 o 8 2 -4 5047.25 4823.78 131.12 o 9 2 -4 127.84 136.14 28.14 o 10 2 -4 282.74 418.36 56.31 o 11 2 -4 684.75 716.16 72.07 o 12 2 -4 1723.54 1683.87 101.75 o 13 2 -4 726.89 660.42 80.59 o 14 2 -4 780.38 822.28 89.76 o 0 3 -4 6361.95 6363.08 135.77 o 1 3 -4 7941.33 7923.76 146.40 o 2 3 -4 2194.46 2213.13 84.92 o 3 3 -4 2795.59 2802.09 92.30 o 4 3 -4 1054.54 1047.89 64.30 o 5 3 -4 9221.00 8861.39 160.76 o 6 3 -4 89.50 114.53 25.52 o 7 3 -4 2641.70 2535.64 97.45 o 8 3 -4 589.52 638.81 63.55 o 9 3 -4 849.79 912.48 74.07 o 10 3 -4 1102.39 1209.29 81.32 o 11 3 -4 1232.02 1275.05 90.51 o 12 3 -4 920.25 988.39 88.48 o 13 3 -4 535.88 583.55 79.90 o 0 4 -4 887.15 765.90 64.26 o 1 4 -4 1481.04 1593.19 81.43 o 2 4 -4 1076.92 1076.60 66.92 o 3 4 -4 2322.91 2371.64 93.44 o 4 4 -4 3191.09 3050.90 106.16 o 5 4 -4 1457.91 1379.45 80.10 o 6 4 -4 2538.63 2227.07 96.09 o 7 4 -4 4356.18 3989.31 129.48 o 8 4 -4 364.99 311.04 61.55 o 9 4 -4 938.40 855.51 78.67 o 10 4 -4 187.19 227.78 42.55 o 11 4 -4 2424.29 2436.48 121.59 o 12 4 -4 429.98 520.58 75.30 o 0 5 -4 1087.15 1048.10 71.49 o 1 5 -4 6924.64 7040.80 162.10 o 2 5 -4 1147.88 1163.73 77.41 o 3 5 -4 2151.91 2042.66 94.67 o 4 5 -4 5243.96 5230.93 143.61 o 5 5 -4 3600.74 3502.57 120.66 o 6 5 -4 250.77 288.05 40.59 o 7 5 -4 4938.02 4877.88 146.71 o 9 5 -4 918.61 914.36 81.28 o 10 5 -4 296.04 334.54 62.85 o 11 5 -4 2879.60 2885.72 132.19 o 0 6 -4 4281.61 4164.02 135.94 o 1 6 -4 4447.44 4472.63 140.62 o 2 6 -4 556.11 595.44 69.44 o 3 6 -4 1033.49 1120.55 81.96 o 4 6 -4 948.37 909.25 80.63 o 5 6 -4 1421.83 1352.30 87.92 o 6 6 -4 512.39 439.48 69.43 o 7 6 -4 1852.01 1772.79 103.08 o 8 6 -4 1411.42 1338.90 98.40 o 9 6 -4 255.83 288.68 49.75 o 10 6 -4 1218.73 1183.52 100.32 o 0 7 -4 2345.18 2397.18 117.62 o 1 7 -4 236.81 290.64 45.82 o 2 7 -4 83.24 55.63 34.03 o 3 7 -4 973.02 929.48 87.18 o 4 7 -4 1141.65 944.83 93.11 o 5 7 -4 598.74 520.74 81.22 o 6 7 -4 502.16 486.59 70.73 o 7 7 -4 114.25 189.13 37.96 o 1 0 -3 2000.83 2151.22 62.71 o 3 0 -3 22649.74 22142.27 190.73 o 5 0 -3 5378.97 4947.55 99.39 o 7 0 -3 1331.37 1293.56 65.70 o 9 0 -3 2045.51 2203.42 88.14 o 11 0 -3 6028.02 6551.08 158.44 o 13 0 -3 2979.92 3088.94 128.32 o 15 0 -3 150.34 206.82 38.61 o 0 1 -3 11469.72 11781.08 142.39 o 1 1 -3 2960.07 2969.14 73.53 o 2 1 -3 105.72 196.38 32.08 o 3 1 -3 16365.99 16416.80 169.93 o 4 1 -3 906.26 784.61 47.27 o 5 1 -3 1497.58 1521.44 61.83 o 6 1 -3 264.97 327.44 41.26 o 7 1 -3 1675.50 1604.49 70.36 o 8 1 -3 1001.59 937.58 62.99 o 9 1 -3 2757.19 2616.98 96.19 o 10 1 -3 5323.44 5601.38 141.76 o 11 1 -3 4927.19 5148.19 144.82 o 12 1 -3 64.35 47.12 31.41 o 13 1 -3 2025.12 2038.19 112.32 o 14 1 -3 485.26 559.27 72.69 o 0 2 -3 5498.56 5975.13 108.80 o 1 2 -3 15.09 13.09 17.67 o 2 2 -3 2922.79 2754.95 76.73 o 3 2 -3 3430.27 3241.38 83.47 o 4 2 -3 3449.68 3345.66 84.75 o 5 2 -3 3936.40 3971.37 96.09 o 6 2 -3 406.12 385.87 45.86 o 7 2 -3 3177.93 3140.33 95.06 o 8 2 -3 246.55 282.19 47.14 o 9 2 -3 2257.07 2324.32 93.42 o 10 2 -3 9838.24 10068.33 196.61 o 11 2 -3 1275.44 1308.22 82.67 o 12 2 -3 1186.90 1314.33 91.82 o 13 2 -3 1453.61 1545.10 102.35 o 14 2 -3 609.62 572.49 81.88 o 0 3 -3 23291.56 24239.63 234.31 o 1 3 -3 9071.72 9484.51 143.43 o 2 3 -3 1172.51 1169.76 57.80 o 3 3 -3 6586.45 6618.73 124.23 o 4 3 -3 3038.21 3068.14 87.17 o 5 3 -3 1709.54 1626.18 70.36 o 6 3 -3 3052.34 3113.62 97.65 o 7 3 -3 8390.30 8370.65 156.41 o 8 3 -3 1310.95 1276.04 72.86 o 9 3 -3 943.21 929.16 71.47 o 10 3 -3 10492.09 10738.98 208.71 o 11 3 -3 455.22 496.43 69.42 o 12 3 -3 365.32 460.96 64.17 o 13 3 -3 509.58 565.19 74.01 o 14 3 -3 2299.23 2776.78 134.01 o 0 4 -3 3428.89 3687.03 103.04 o 1 4 -3 599.29 508.60 52.43 o 2 4 -3 5335.81 5173.49 118.20 o 3 4 -3 2480.17 2461.86 86.96 o 4 4 -3 3533.01 3433.95 102.38 o 5 4 -3 1281.65 1338.57 72.21 o 6 4 -3 2476.51 2697.15 96.77 o 7 4 -3 291.30 322.14 52.38 o 8 4 -3 161.40 143.35 28.15 o 9 4 -3 2132.39 2087.53 99.25 o 10 4 -3 3188.52 3159.60 125.78 o 11 4 -3 593.35 671.44 74.68 o 12 4 -3 242.92 272.97 46.48 o 13 4 -3 101.37 110.60 38.61 o 0 5 -3 2820.74 3033.04 102.77 o 1 5 -3 953.13 956.21 66.90 o 2 5 -3 2148.31 2254.08 94.06 o 3 5 -3 510.35 504.44 55.03 o 4 5 -3 1407.09 1356.97 77.47 o 5 5 -3 1965.04 1759.52 88.07 o 6 5 -3 4044.72 3901.76 124.12 o 7 5 -3 2137.79 2031.76 97.28 o 8 5 -3 188.66 231.72 39.93 o 9 5 -3 883.20 871.75 77.34 o 10 5 -3 1298.70 1375.47 91.17 o 11 5 -3 370.34 340.47 51.73 o 12 5 -3 400.70 568.34 77.26 o 0 6 -3 3275.99 3435.58 119.92 o 1 6 -3 3974.07 4312.61 130.67 o 2 6 -3 1020.01 1074.13 74.76 o 3 6 -3 6926.86 6920.62 165.99 o 4 6 -3 1715.18 1685.05 93.25 o 5 6 -3 230.21 274.29 53.02 o 6 6 -3 3830.86 3869.12 134.51 o 7 6 -3 6552.34 6306.68 172.30 o 9 6 -3 432.55 425.64 73.34 o 10 6 -3 507.43 457.78 72.69 o 0 7 -3 101.54 123.69 32.72 o 1 7 -3 306.36 211.47 35.35 o 2 7 -3 148.87 74.61 32.73 o 3 7 -3 678.62 597.51 72.72 o 4 7 -3 902.92 807.50 76.03 o 5 7 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