#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211650.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_2211650_Fobs loop_ _publ_author_name 'Khlissa, Faycel' 'F\'erid, Mokhtar' _publ_section_title ; Rubidium terbium polyphosphate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i272 _journal_page_last i273 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.211 _cell_angle_gamma 90.000 _cell_length_a 10.3224 _cell_length_b 8.9071 _cell_length_c 10.9608 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7622 _[local]_cod_data_source_file wm2051Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B9 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.47 _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+1/2, -z+1/2' '-x, -y, -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 7079.55 7182.44 124.57 o 4 0 0 44390.43 44749.74 1590.54 o 6 0 0 85368.62 91537.34 5167.43 o 8 0 0 5486.16 5511.34 94.66 o 10 0 0 7676.89 8099.77 162.22 o 12 0 0 17188.80 17153.79 912.59 o 1 1 0 1013.68 -2.85 2.85 o 2 1 0 24.14 214.83 20.57 o 3 1 0 3789.94 3964.42 98.58 o 4 1 0 9720.20 10333.94 283.17 o 5 1 0 15766.91 16427.95 232.81 o 6 1 0 676.00 682.69 45.78 o 7 1 0 3259.26 3239.42 44.80 o 8 1 0 209.67 230.50 27.32 o 9 1 0 757.30 731.61 55.65 o 10 1 0 152.60 172.21 32.30 o 11 1 0 1017.06 942.60 79.95 o 12 1 0 469.90 361.87 48.29 o 0 2 0 8322.43 7444.44 376.91 o 1 2 0 2731.88 2848.02 38.99 o 2 2 0 138318.81 131240.83 7675.19 o 3 2 0 206.27 160.63 20.63 o 4 2 0 57950.04 59233.05 645.67 o 5 2 0 3373.58 3538.50 70.62 o 6 2 0 16137.94 16123.09 358.70 o 7 2 0 1910.88 1909.08 84.38 o 8 2 0 17195.92 18138.57 428.53 o 9 2 0 8282.46 8636.28 154.91 o 10 2 0 15920.97 16173.56 231.91 o 11 2 0 590.63 588.63 38.18 o 12 2 0 8079.04 8262.30 349.61 o 1 3 0 12015.32 11093.51 136.79 o 2 3 0 16601.16 16519.85 201.45 o 3 3 0 4149.43 3644.65 57.53 o 4 3 0 6622.34 6731.90 102.77 o 5 3 0 4591.18 4741.10 61.17 o 6 3 0 2210.95 2315.81 36.98 o 7 3 0 3282.58 3278.82 48.73 o 8 3 0 110.52 163.08 18.40 o 9 3 0 4012.56 3635.20 120.49 o 10 3 0 468.82 445.78 52.34 o 11 3 0 674.74 561.96 52.09 o 12 3 0 849.04 581.65 90.34 o 0 4 0 20805.53 18978.72 370.05 o 1 4 0 8815.93 8643.98 112.05 o 2 4 0 52253.59 48990.53 889.78 o 3 4 0 68.99 117.67 12.66 o 4 4 0 45163.94 43755.13 561.77 o 5 4 0 345.92 338.55 15.23 o 6 4 0 1401.93 1403.99 51.20 o 7 4 0 6336.74 6576.46 185.13 o 8 4 0 27043.67 29256.25 351.39 o 9 4 0 1269.64 1303.96 42.79 o 10 4 0 10197.95 9950.44 234.38 o 11 4 0 3368.73 3284.01 284.67 o 12 4 0 8596.39 8188.21 387.85 o 1 5 0 20734.42 19075.40 231.15 o 2 5 0 4113.21 4107.98 79.70 o 3 5 0 7635.07 7724.03 115.43 o 4 5 0 6071.57 6143.21 134.62 o 5 5 0 13527.65 13577.17 240.59 o 6 5 0 7922.20 8012.03 180.86 o 7 5 0 16373.71 16947.16 207.81 o 8 5 0 1282.17 1160.24 38.28 o 9 5 0 2083.00 1846.89 107.05 o 10 5 0 45.58 31.27 47.13 o 11 5 0 3119.94 3084.82 178.96 o 0 6 0 29895.46 28063.45 1612.28 o 1 6 0 130.29 178.52 35.70 o 2 6 0 4051.71 3916.52 90.92 o 3 6 0 1780.58 1825.39 43.52 o 4 6 0 446.45 534.42 47.61 o 5 6 0 686.36 775.10 43.32 o 6 6 0 30433.53 31604.79 703.58 o 7 6 0 240.92 240.26 40.39 o 8 6 0 2631.27 2606.13 86.67 o 9 6 0 925.53 980.69 69.69 o 10 6 0 8386.82 8572.27 356.85 o 11 6 0 1295.15 1013.78 213.74 o 1 7 0 11295.65 11344.38 165.25 o 2 7 0 451.83 521.17 38.17 o 3 7 0 9171.25 9310.23 153.65 o 4 7 0 1070.82 1028.19 49.41 o 5 7 0 21851.07 22505.03 491.16 o 6 7 0 826.62 941.49 64.82 o 7 7 0 6144.38 6106.67 146.02 o 8 7 0 586.72 508.54 38.44 o 9 7 0 12629.41 14101.69 677.89 o 10 7 0 1722.69 1722.62 142.53 o 0 8 0 204.60 224.72 60.35 o 1 8 0 1262.69 1265.16 65.21 o 2 8 0 5525.38 5524.55 101.29 o 3 8 0 1799.29 1724.32 54.13 o 4 8 0 2399.87 2370.29 71.47 o 5 8 0 1812.80 1664.12 66.30 o 6 8 0 897.64 845.21 82.62 o 7 8 0 162.01 194.99 34.38 o 8 8 0 5081.16 5125.80 363.31 o 9 8 0 28.74 -98.94 106.84 o 1 9 0 4795.04 4878.36 108.73 o 2 9 0 2309.31 2156.50 89.80 o 3 9 0 27421.61 28265.92 598.35 o 4 9 0 1684.12 1471.00 118.32 o 5 9 0 2704.73 2622.69 172.83 o 6 9 0 551.80 449.84 60.33 o 7 9 0 16182.03 16726.85 874.57 o 8 9 0 85.16 93.17 131.53 o 0 10 0 184.64 134.36 106.94 o 1 10 0 341.03 304.02 122.13 o 2 10 0 342.14 332.25 47.98 o 3 10 0 2928.92 2591.12 137.00 o 4 10 0 1166.18 1041.73 79.41 o 5 10 0 37.29 48.19 69.74 o 6 10 0 48.02 238.36 126.03 o 1 11 0 10612.27 10550.46 414.61 o 2 11 0 468.86 306.30 107.10 o 3 11 0 7790.94 7446.60 737.32 o 4 11 0 2374.41 2089.31 137.42 o -13 0 1 682.41 690.01 96.22 o -11 0 1 208.98 190.31 30.85 o -9 0 1 2365.55 2430.88 130.94 o -7 0 1 7075.11 7175.95 109.22 o -5 0 1 597.71 414.92 24.84 o -3 0 1 105047.14 101794.98 2381.74 o -1 0 1 8658.22 -1.89 2.67 o 1 0 1 6000.48 -4.70 4.70 o 3 0 1 48074.73 44980.02 663.71 o 5 0 1 527.87 456.85 41.34 o 7 0 1 3655.01 3752.04 194.86 o 9 0 1 10711.88 10920.44 355.22 o 11 0 1 39.47 10.41 41.10 o -13 1 1 19907.36 16890.79 941.23 o -12 1 1 1301.01 1253.96 70.09 o -11 1 1 13137.24 13180.73 200.85 o -10 1 1 2676.64 2670.25 75.17 o -9 1 1 24084.10 24797.02 268.91 o -8 1 1 97.33 89.45 12.11 o -7 1 1 14186.69 14474.16 144.11 o -6 1 1 3224.36 3490.08 44.68 o -5 1 1 13458.94 13202.24 223.45 o -4 1 1 229.39 259.68 15.87 o -3 1 1 30497.85 29880.84 752.87 o -2 1 1 146.20 275.07 19.47 o -1 1 1 18886.82 771.35 1932.80 o 0 1 1 1147.56 -3.33 4.14 o 2 1 1 14447.59 14851.04 255.08 o 3 1 1 33251.91 32930.22 478.39 o 4 1 1 146.07 144.57 14.26 o 5 1 1 29491.89 29539.00 406.88 o 6 1 1 836.25 726.83 33.08 o 7 1 1 21248.53 21964.56 384.48 o 8 1 1 4319.50 4120.06 97.12 o 9 1 1 20424.41 21242.87 266.33 o 10 1 1 2181.94 2016.93 122.64 o 11 1 1 20042.49 20142.32 472.83 o 12 1 1 146.73 236.82 76.06 o -13 2 1 899.46 779.68 257.32 o -12 2 1 65.32 42.62 44.12 o -11 2 1 586.78 560.19 38.35 o -10 2 1 1853.03 1941.13 93.62 o -9 2 1 3625.47 3478.97 57.72 o -8 2 1 5558.18 5549.17 76.27 o -7 2 1 257.42 271.90 15.77 o -6 2 1 36.42 72.33 8.89 o -5 2 1 36145.97 36820.29 371.57 o -4 2 1 7368.31 7353.80 82.46 o -3 2 1 7120.40 7688.40 91.83 o -2 2 1 3928.83 3998.38 57.99 o -1 2 1 31040.34 27950.59 485.53 o 0 2 1 1171.18 1270.02 22.63 o 1 2 1 18977.89 18906.49 258.64 o 2 2 1 23273.92 23135.94 303.82 o 3 2 1 2106.84 2056.10 52.01 o 4 2 1 4867.03 4664.31 116.37 o 5 2 1 14014.83 14708.05 302.67 o 6 2 1 15306.10 16221.69 470.82 o 7 2 1 11628.52 11803.56 276.75 o 8 2 1 13378.54 13680.90 245.47 o 9 2 1 37.97 87.12 19.51 o 10 2 1 500.41 472.28 56.71 o 11 2 1 10134.88 9598.66 247.56 o 12 2 1 3682.91 3120.78 178.36 o -12 3 1 3.03 80.33 75.03 o -11 3 1 14772.08 15418.33 286.01 o -10 3 1 557.68 504.58 26.93 o -9 3 1 4468.55 4444.68 128.29 o -8 3 1 6434.99 6313.59 82.35 o -7 3 1 25755.43 26644.34 441.17 o -6 3 1 10.27 47.87 15.83 o -5 3 1 24940.10 24950.62 280.14 o -4 3 1 374.67 374.09 26.21 o -3 3 1 7401.71 7398.28 114.23 o -2 3 1 619.32 686.58 41.52 o -1 3 1 66657.39 57509.82 1408.71 o 0 3 1 18251.81 17514.98 293.23 o 1 3 1 15713.40 14915.55 214.78 o 2 3 1 4381.38 4405.22 99.57 o 3 3 1 31930.57 32732.92 699.37 o 4 3 1 3564.02 3441.03 82.19 o 5 3 1 26821.79 27739.48 317.97 o 6 3 1 10434.19 10466.50 165.62 o 7 3 1 14118.29 15077.02 304.78 o 8 3 1 152.98 164.82 20.67 o 9 3 1 19984.44 21598.21 595.48 o 10 3 1 2627.18 2310.16 65.58 o 11 3 1 2846.47 2648.31 121.39 o 12 3 1 261.71 372.28 84.35 o -12 4 1 13083.90 11779.13 482.02 o -11 4 1 6997.05 6821.58 233.12 o -10 4 1 4151.32 3938.08 129.34 o -9 4 1 53.90 116.62 24.12 o -8 4 1 4486.07 4571.78 70.45 o -7 4 1 9015.02 9086.71 116.34 o -6 4 1 4479.82 4527.29 73.45 o -5 4 1 4706.79 4625.06 76.67 o -4 4 1 853.33 943.64 35.90 o -3 4 1 9815.44 10105.20 141.42 o -2 4 1 12440.31 11554.61 168.34 o -1 4 1 5155.18 5219.50 76.84 o 0 4 1 13290.04 12515.87 181.90 o 1 4 1 10923.36 10217.63 169.05 o 2 4 1 42.46 68.32 19.78 o 3 4 1 50.60 99.62 32.44 o 4 4 1 80560.73 83403.23 2987.18 o 5 4 1 4263.62 4468.20 67.22 o 6 4 1 272.57 312.57 15.62 o 7 4 1 203.44 195.06 26.53 o 8 4 1 8883.81 9212.09 145.73 o 9 4 1 3978.62 3953.30 111.96 o 10 4 1 14293.69 15559.82 470.19 o 11 4 1 1062.67 1064.20 155.67 o -11 5 1 6181.72 5749.74 257.17 o -10 5 1 1990.58 1812.77 106.69 o -9 5 1 22995.46 23311.54 520.15 o -8 5 1 374.13 475.65 46.77 o -7 5 1 3919.99 3982.40 70.78 o -6 5 1 265.31 327.05 19.92 o -5 5 1 15251.24 15331.53 431.47 o -4 5 1 1158.72 1029.14 32.37 o -3 5 1 34970.38 33150.94 457.19 o -2 5 1 3716.53 3817.61 70.74 o -1 5 1 2476.58 2265.33 65.76 o 0 5 1 12084.67 11758.92 169.06 o 1 5 1 47395.69 44785.10 883.12 o 2 5 1 1741.50 1793.73 34.46 o 3 5 1 9837.27 9658.06 128.82 o 4 5 1 9769.54 9741.09 152.07 o 5 5 1 4197.93 4283.87 93.46 o 6 5 1 6628.49 6487.79 107.77 o 7 5 1 14266.10 15095.06 198.71 o 8 5 1 130.62 164.33 26.91 o 9 5 1 1054.75 1083.86 109.03 o 10 5 1 518.66 476.30 60.73 o 11 5 1 6172.99 5560.43 266.05 o -11 6 1 19.54 64.59 93.14 o -10 6 1 8249.04 8296.93 352.43 o -9 6 1 5627.47 5981.77 188.49 o -8 6 1 9739.97 10339.85 175.54 o -7 6 1 4727.31 4805.16 102.37 o -6 6 1 14541.57 15118.23 372.43 o -5 6 1 875.82 935.56 48.16 o -4 6 1 9268.18 9269.19 200.09 o -3 6 1 13479.34 13448.95 199.81 o -2 6 1 14062.75 13330.10 196.11 o -1 6 1 1242.71 1207.39 45.19 o 0 6 1 6471.88 6388.80 130.15 o 1 6 1 2011.55 1972.35 43.73 o 2 6 1 17305.87 17265.62 313.65 o 3 6 1 13805.07 13833.13 194.93 o 4 6 1 9856.02 9786.66 161.02 o 5 6 1 1195.57 1195.27 42.82 o 6 6 1 22508.53 23556.98 414.23 o 7 6 1 1040.33 1030.36 40.54 o 8 6 1 3635.45 3661.78 160.49 o 9 6 1 2285.32 2194.81 98.95 o 10 6 1 11566.16 12244.85 481.25 o -10 7 1 83.57 52.49 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8 1 1096.00 981.89 66.12 o 4 8 1 8872.21 8947.54 170.21 o 5 8 1 2632.98 2514.50 81.42 o 6 8 1 11701.08 12639.03 594.15 o 7 8 1 51.61 -41.98 44.57 o 8 8 1 16618.10 18260.97 957.02 o 9 8 1 380.78 389.54 108.21 o -8 9 1 253.51 452.56 131.65 o -7 9 1 3314.47 3442.72 198.56 o -6 9 1 4744.94 4776.44 176.78 o -5 9 1 396.33 434.92 44.47 o -4 9 1 3506.76 3592.82 108.41 o -3 9 1 644.46 510.45 46.93 o -2 9 1 76.76 60.29 30.53 o -1 9 1 3077.53 3005.86 85.34 o 0 9 1 6162.71 6273.32 192.66 o 1 9 1 1385.09 1266.74 129.95 o 2 9 1 663.93 652.42 44.40 o 3 9 1 1355.53 1102.35 58.65 o 4 9 1 845.82 814.89 54.03 o 5 9 1 1426.16 1230.73 79.82 o 6 9 1 2212.48 1929.09 121.82 o 7 9 1 405.34 359.13 67.38 o -6 10 1 23840.13 24163.79 1198.66 o -5 10 1 99.08 105.35 84.96 o -4 10 1 9812.67 9448.08 276.73 o -3 10 1 8.22 99.45 40.93 o -2 10 1 25387.53 25699.62 789.64 o -1 10 1 107.54 233.10 55.08 o 0 10 1 7965.28 8176.23 276.62 o 1 10 1 1257.30 1097.72 73.47 o 2 10 1 15760.14 16125.99 590.28 o 3 10 1 341.20 226.96 68.61 o 4 10 1 10923.43 11431.14 418.01 o 5 10 1 2.51 -36.88 101.35 o 6 10 1 9794.04 9158.81 407.40 o -4 11 1 1254.79 1121.99 101.86 o -3 11 1 106.41 156.10 72.63 o -2 11 1 3857.74 3654.54 197.15 o -1 11 1 2165.54 2038.01 133.22 o 0 11 1 1599.01 1457.22 112.03 o 1 11 1 1263.73 1063.65 166.86 o 2 11 1 506.44 469.61 155.18 o 3 11 1 275.95 320.62 211.22 o -12 0 2 15985.90 14980.92 582.77 o -10 0 2 1537.31 1302.21 102.39 o -8 0 2 84863.51 89868.63 2242.02 o -6 0 2 27530.94 27871.65 356.24 o -4 0 2 9878.53 9567.48 228.89 o -2 0 2 88794.07 83818.09 1130.44 o 0 0 2 29519.09 18997.67 1624.76 o 2 0 2 10822.18 10060.63 176.99 o 4 0 2 50656.52 49385.31 1267.27 o 6 0 2 2200.34 2071.95 159.28 o 8 0 2 43187.69 46537.70 1746.21 o 10 0 2 1048.70 958.53 59.65 o 12 0 2 3052.57 2307.80 214.36 o -13 1 2 382.56 394.60 78.22 o -12 1 2 15609.38 15806.09 414.79 o -11 1 2 551.19 471.09 45.94 o -10 1 2 16548.13 16990.29 270.03 o -9 1 2 142.77 186.61 25.72 o -8 1 2 6550.19 6824.26 85.16 o -7 1 2 1081.64 1127.67 33.94 o -6 1 2 33595.04 33839.21 760.52 o -5 1 2 245.53 283.24 9.47 o -4 1 2 3948.36 3514.03 41.64 o -3 1 2 6704.92 6776.17 93.30 o -2 1 2 3646.73 3657.40 51.14 o -1 1 2 2613.35 2633.42 158.19 o 0 1 2 14915.65 14310.17 593.79 o 1 1 2 5286.45 5432.96 117.51 o 2 1 2 20744.11 20268.60 425.67 o 3 1 2 13727.58 13310.81 165.27 o 4 1 2 29631.72 29739.65 470.83 o 5 1 2 1905.69 1714.00 31.79 o 6 1 2 14364.97 14935.71 191.22 o 7 1 2 1465.40 1448.24 85.60 o 8 1 2 31069.79 32640.34 368.25 o 9 1 2 227.18 223.87 33.57 o 10 1 2 15488.10 15955.51 235.03 o 11 1 2 367.31 323.18 46.75 o 12 1 2 6053.22 5253.07 263.77 o -13 2 2 2769.94 2447.73 165.36 o -12 2 2 1807.27 1699.04 76.55 o -11 2 2 2238.85 2057.29 104.53 o -10 2 2 30862.28 31240.94 407.30 o -9 2 2 547.77 557.76 24.69 o -8 2 2 5466.68 5470.55 80.37 o -7 2 2 8014.98 8215.52 99.08 o -6 2 2 35115.46 35683.64 486.24 o -5 2 2 79.89 124.63 8.31 o -4 2 2 60123.67 59561.63 1289.09 o -3 2 2 1024.89 990.79 26.52 o -2 2 2 22005.20 22062.86 365.98 o -1 2 2 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