#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011299.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_2011299_Fobs loop_ _publ_author_name 'Huang, Fu Qiang' 'Ibers, James A.' _publ_section_title ; Rb~3~Ti~3~Te~11~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1059 _journal_page_last 1061 _journal_volume 56 _journal_year 2000 _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 92.954 _cell_angle_gamma 90.000 _cell_length_a 10.5757 _cell_length_b 15.0449 _cell_length_c 14.7710 _exptl_crystal_F_000 2996.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file br1300Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' msd in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1030.82 _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 5125.38 5465.23 186.08 o 4 0 0 84830.66 88357.48 855.97 o 6 0 0 510507.56 522365.38 3401.81 o 8 0 0 44371.54 46918.25 890.43 o 10 0 0 7451.36 7327.40 512.75 o 12 0 0 3.26 330.94 319.22 o 1 1 0 34773.04 36374.19 253.13 o 2 1 0 2616.47 2898.12 86.44 o 3 1 0 271.80 491.99 144.21 o 4 1 0 67632.38 69805.15 754.66 o 5 1 0 18979.90 19906.14 660.24 o 6 1 0 226150.50 238738.56 5640.28 o 7 1 0 73684.84 72123.45 1870.44 o 8 1 0 58184.45 56781.52 1794.41 o 9 1 0 65236.61 63486.98 1061.90 o 10 1 0 4259.65 4133.74 258.65 o 11 1 0 13498.96 12513.53 360.51 o 12 1 0 8485.47 7912.08 371.84 o 13 1 0 29655.02 28464.26 1147.26 o 0 2 0 176205.81 165042.27 6658.89 o 1 2 0 10769.27 11015.17 114.25 o 2 2 0 61182.54 64544.11 1223.68 o 3 2 0 1062597.38 1202910.50 12874.78 o 4 2 0 12500.29 12062.47 356.81 o 5 2 0 13.25 114.24 129.25 o 6 2 0 69506.48 73193.98 753.10 o 7 2 0 3659.43 3534.25 199.59 o 8 2 0 1151.36 1298.25 252.80 o 9 2 0 3203.61 3076.90 228.95 o 10 2 0 3351.59 3202.71 247.75 o 11 2 0 67907.11 67431.15 2146.18 o 12 2 0 1292.33 997.92 279.77 o 13 2 0 22878.02 23418.98 518.21 o 1 3 0 14082.22 14138.78 230.33 o 2 3 0 65131.05 67255.55 811.53 o 3 3 0 414279.59 453564.41 4609.19 o 4 3 0 27158.13 29609.79 301.89 o 5 3 0 203768.80 215474.75 1665.71 o 6 3 0 38623.60 39183.84 406.66 o 7 3 0 45078.90 48762.77 656.00 o 8 3 0 156767.78 165381.97 966.84 o 9 3 0 128959.45 138900.97 1535.11 o 10 3 0 81587.55 83403.06 769.84 o 11 3 0 61398.77 62187.70 995.47 o 12 3 0 892.16 1079.15 362.84 o 13 3 0 9.09 -386.85 386.85 o 0 4 0 31108.45 28487.94 1258.45 o 1 4 0 40365.73 37009.74 625.70 o 2 4 0 9319.82 9603.34 157.12 o 3 4 0 92741.05 97734.55 452.35 o 4 4 0 4561.92 4914.06 169.25 o 5 4 0 12645.01 12643.83 233.13 o 6 4 0 3575.76 4132.37 205.09 o 7 4 0 25842.34 26474.42 373.23 o 8 4 0 3239.88 3196.63 349.62 o 9 4 0 1388.33 1258.48 225.98 o 10 4 0 11716.79 11812.70 344.24 o 11 4 0 1484.11 1617.42 271.09 o 12 4 0 11955.07 12444.52 521.71 o 13 4 0 4626.85 3626.61 442.48 o 1 5 0 88511.42 83915.63 2008.42 o 2 5 0 5146.16 4921.40 145.15 o 3 5 0 65946.23 67722.01 1055.28 o 4 5 0 32586.11 33014.56 326.98 o 5 5 0 208530.59 224588.98 1745.79 o 6 5 0 50682.77 53865.41 894.78 o 7 5 0 110.01 62.30 198.17 o 8 5 0 560.99 717.11 244.72 o 9 5 0 10957.92 11033.81 316.58 o 10 5 0 50364.67 51928.05 714.88 o 11 5 0 134297.63 139971.83 1838.74 o 12 5 0 11757.13 11771.03 515.05 o 13 5 0 3297.32 2450.79 438.94 o 0 6 0 68431.67 65397.65 581.79 o 1 6 0 4588.71 4414.74 304.00 o 2 6 0 97797.85 91702.92 1536.49 o 3 6 0 431613.13 450162.25 5320.24 o 4 6 0 51105.43 52540.74 716.22 o 5 6 0 36.05 430.40 206.07 o 6 6 0 25968.41 27693.64 374.44 o 7 6 0 8937.74 9458.39 284.35 o 8 6 0 8196.01 8272.40 449.45 o 9 6 0 43091.34 45711.21 868.32 o 10 6 0 10690.80 11128.06 722.26 o 11 6 0 17719.68 17262.41 530.64 o 12 6 0 15928.89 16372.00 565.09 o 13 6 0 6678.43 5512.09 705.72 o 1 7 0 25265.41 23501.92 938.05 o 2 7 0 119958.09 114956.75 2569.64 o 3 7 0 4755.13 4474.73 156.03 o 4 7 0 15907.90 15578.90 281.95 o 5 7 0 11.07 182.33 184.39 o 6 7 0 6984.79 7629.56 262.53 o 7 7 0 447.83 845.79 257.18 o 8 7 0 88070.54 93108.40 1925.34 o 9 7 0 12252.47 12504.56 351.09 o 10 7 0 5325.11 5251.82 396.97 o 11 7 0 918.48 991.54 434.87 o 12 7 0 6058.91 6062.31 451.15 o 0 8 0 244412.53 243011.72 5381.83 o 1 8 0 24125.13 23399.04 463.99 o 2 8 0 23274.77 22394.45 563.23 o 3 8 0 80901.95 78509.74 1029.97 o 4 8 0 1652.55 1766.40 172.50 o 5 8 0 18196.09 18379.97 595.97 o 6 8 0 5923.60 5742.74 344.16 o 7 8 0 2969.67 3428.18 249.13 o 8 8 0 3335.40 3131.50 264.09 o 9 8 0 62272.47 67365.34 852.81 o 10 8 0 2803.76 2601.14 511.37 o 11 8 0 4552.29 4874.24 420.56 o 12 8 0 20217.57 19868.04 620.28 o 1 9 0 37209.35 34955.26 595.30 o 2 9 0 83197.45 78350.62 2207.15 o 3 9 0 5695.80 5177.13 206.79 o 4 9 0 1246.27 1404.09 167.80 o 5 9 0 100291.39 104774.18 1923.85 o 6 9 0 36178.16 37587.45 466.48 o 7 9 0 5899.69 5752.55 273.02 o 8 9 0 29223.97 32176.97 1765.00 o 9 9 0 25064.13 26733.56 576.02 o 10 9 0 388.35 547.20 325.46 o 11 9 0 5488.04 5089.28 598.90 o 0 10 0 31939.21 29716.18 1159.21 o 1 10 0 14250.58 13435.06 272.88 o 2 10 0 10222.78 9194.85 246.78 o 3 10 0 26954.96 26011.83 592.08 o 4 10 0 2359.06 2292.81 261.00 o 5 10 0 1592.38 1638.46 191.63 o 6 10 0 43738.91 44621.68 518.25 o 7 10 0 1867.23 2056.85 241.89 o 8 10 0 1073.51 1075.23 302.53 o 9 10 0 779.90 1310.80 440.39 o 10 10 0 6765.99 6587.69 423.97 o 11 10 0 7927.98 7979.22 479.50 o 1 11 0 512.26 457.13 206.71 o 2 11 0 24605.19 23683.65 570.39 o 3 11 0 27.23 208.49 185.31 o 4 11 0 45139.93 44143.34 887.97 o 5 11 0 2850.03 2940.51 197.91 o 6 11 0 2183.50 2186.76 245.59 o 7 11 0 6598.50 5914.96 337.69 o 8 11 0 62756.66 66798.44 1188.15 o 9 11 0 9336.73 10021.79 797.39 o 10 11 0 7385.50 7526.23 455.13 o 11 11 0 122.27 523.78 585.81 o 0 12 0 125637.98 126692.34 8150.98 o 1 12 0 144088.95 152631.64 2390.93 o 2 12 0 10308.48 9445.37 383.35 o 3 12 0 89184.33 91032.22 1421.10 o 4 12 0 5585.22 5199.32 214.70 o 5 12 0 211.20 402.07 184.49 o 6 12 0 50111.21 50470.72 1706.42 o 7 12 0 35987.87 38051.32 1911.11 o 8 12 0 1381.09 1759.80 328.42 o 9 12 0 7018.74 7685.96 429.27 o 10 12 0 2356.98 2103.39 545.83 o 1 13 0 1902.43 2459.13 221.98 o 2 13 0 12756.55 12913.74 638.63 o 3 13 0 4941.99 4747.87 250.43 o 4 13 0 4.04 388.07 217.58 o 5 13 0 8132.57 7664.34 268.62 o 6 13 0 26987.67 26429.58 449.42 o 7 13 0 19480.48 20010.50 514.60 o 8 13 0 2345.25 2641.03 346.44 o 9 13 0 9877.01 9760.22 685.05 o 0 14 0 7942.56 8398.39 603.04 o 1 14 0 49108.15 52544.42 2476.73 o 2 14 0 14822.23 15688.66 627.07 o 3 14 0 40216.21 40705.23 1002.11 o 4 14 0 12984.61 12494.99 288.26 o 5 14 0 4426.64 3903.56 261.38 o 6 14 0 91.45 512.97 243.15 o 7 14 0 35.49 161.10 314.00 o 8 14 0 2976.43 3070.77 375.06 o 9 14 0 53468.96 57808.73 1337.02 o 1 15 0 27598.64 29107.91 1980.95 o 2 15 0 4004.45 4146.99 274.05 o 3 15 0 23.37 60.88 230.16 o 4 15 0 5634.06 5373.52 262.37 o 5 15 0 27942.73 27748.70 949.82 o 6 15 0 972.58 1053.32 258.89 o 7 15 0 3266.96 3617.56 711.24 o 8 15 0 619.82 374.92 479.67 o 0 16 0 23744.90 25450.25 2811.18 o 1 16 0 2844.63 2999.93 404.66 o 2 16 0 48276.31 54400.46 3190.56 o 3 16 0 40.58 417.64 252.04 o 4 16 0 38684.95 38265.23 608.39 o 5 16 0 6.84 -150.12 245.22 o 6 16 0 1377.51 1350.91 280.60 o 7 16 0 476.03 154.38 507.24 o 1 17 0 13798.68 14718.31 1129.44 o 2 17 0 55488.87 62823.44 2493.44 o 3 17 0 2743.20 2941.85 678.78 o 4 17 0 17022.65 16424.30 632.86 o 5 17 0 17006.45 15796.99 413.77 o 6 17 0 6824.62 5976.42 422.99 o 0 18 0 9342.23 9513.00 728.47 o 1 18 0 24383.98 27072.42 1831.93 o 2 18 0 1907.33 2149.93 326.48 o 3 18 0 14539.14 14952.73 467.84 o 4 18 0 17148.98 16973.29 746.06 o 5 18 0 463.46 510.44 343.04 o 1 19 0 4166.41 4395.57 367.13 o 2 19 0 423.45 771.32 341.28 o 3 19 0 25149.70 24727.45 1588.22 o -13 0 1 1066.61 1311.26 442.46 o -11 0 1 7110.47 6456.80 357.09 o -9 0 1 41700.04 41243.51 849.07 o -7 0 1 255.43 282.57 343.21 o -5 0 1 1701.86 2006.90 256.38 o -3 0 1 262783.63 302886.56 1971.07 o -1 0 1 1102.43 1218.48 74.43 o 1 0 1 128639.57 115206.81 16535.29 o 3 0 1 8774.50 9568.63 304.62 o 5 0 1 83749.37 87952.24 953.83 o 7 0 1 266.23 511.37 377.67 o 9 0 1 69060.14 70222.30 1120.61 o 11 0 1 20971.90 19726.25 499.26 o 13 0 1 9570.91 7747.80 653.35 o -13 1 1 8697.41 7881.15 332.02 o -12 1 1 876.76 782.66 230.23 o -11 1 1 7710.37 6525.30 302.56 o -10 1 1 171114.27 173483.31 4085.92 o -9 1 1 5502.85 4824.11 243.83 o -8 1 1 127.93 252.54 229.95 o -7 1 1 71251.71 71319.78 1335.85 o -6 1 1 39705.23 39314.08 985.63 o -5 1 1 11966.06 12116.71 693.51 o -4 1 1 34161.38 35434.63 656.49 o -3 1 1 17495.92 17705.12 353.80 o -2 1 1 30398.89 31650.29 730.61 o -1 1 1 49.89 217.87 116.61 o 0 1 1 1314.87 1392.63 54.47 o 1 1 1 104475.81 94010.48 11075.43 o 2 1 1 35777.14 36480.73 302.02 o 3 1 1 79201.23 86302.26 2119.93 o 4 1 1 167020.56 177788.94 1410.08 o 5 1 1 733.28 1074.68 321.16 o 6 1 1 162618.11 171107.73 1089.64 o 7 1 1 2448.26 3091.28 261.99 o 8 1 1 17889.10 18081.06 428.76 o 9 1 1 30556.11 29528.09 418.35 o 10 1 1 6981.09 6223.35 289.47 o 11 1 1 2446.69 2157.34 260.73 o 12 1 1 11978.14 10578.28 480.72 o 13 1 1 1992.80 1736.17 422.73 o -13 2 1 22144.27 21357.59 740.14 o -12 2 1 738.10 774.12 281.60 o -11 2 1 8026.86 7383.10 311.09 o -10 2 1 1924.44 1446.53 224.59 o -9 2 1 978.62 1017.43 204.97 o -8 2 1 28396.70 28815.41 838.35 o -7 2 1 29799.64 29523.33 800.82 o -6 2 1 82541.00 84095.91 560.33 o -5 2 1 41072.30 42455.87 360.11 o -4 2 1 18986.87 19680.81 505.63 o -3 2 1 160498.53 174718.08 3020.54 o -2 2 1 14455.93 15926.59 308.97 o -1 2 1 14713.02 14674.26 290.48 o 0 2 1 24167.25 24756.43 226.60 o 1 2 1 145.12 344.78 83.99 o 2 2 1 58646.45 62918.04 1792.74 o 3 2 1 408749.09 423447.53 3740.24 o 4 2 1 727.67 964.39 115.99 o 5 2 1 1959.19 1969.32 138.65 o 6 2 1 6490.55 6360.93 274.80 o 7 2 1 35813.48 36229.26 666.72 o 8 2 1 139581.48 142413.63 1297.09 o 9 2 1 74926.56 77160.58 756.11 o 10 2 1 5160.15 4648.19 261.40 o 11 2 1 17145.75 16287.27 491.34 o 12 2 1 13712.26 13756.79 518.64 o 13 2 1 36947.48 35008.19 1253.63 o -13 3 1 5171.41 4985.77 453.21 o -12 3 1 47111.97 46169.46 614.09 o -11 3 1 11890.33 11369.78 564.89 o -10 3 1 1553.05 1718.82 243.38 o -9 3 1 15431.62 15949.43 341.86 o -8 3 1 681.85 1139.38 213.83 o -7 3 1 174885.19 188381.20 986.51 o -6 3 1 83441.07 87322.18 583.79 o -5 3 1 27714.23 29218.01 315.89 o -4 3 1 44906.39 45979.06 1274.72 o -3 3 1 22554.37 23589.65 366.67 o -2 3 1 94379.75 99352.76 1515.58 o -1 3 1 18159.59 18044.79 348.59 o 0 3 1 9211.40 8949.99 301.15 o 1 3 1 2569.45 2750.11 273.63 o 2 3 1 147011.81 151331.53 1440.31 o 3 3 1 84523.43 87087.73 2010.59 o 4 3 1 107400.09 114822.13 1828.77 o 5 3 1 760.41 626.86 164.46 o 6 3 1 6150.00 6038.22 407.96 o 7 3 1 15737.84 16705.73 300.44 o 8 3 1 25322.04 25075.30 372.92 o 9 3 1 5210.23 5034.00 307.06 o 10 3 1 16223.89 16440.12 370.02 o 11 3 1 16.61 -114.77 310.10 o 12 3 1 27407.04 26777.13 654.44 o 13 3 1 1093.07 1016.31 417.15 o -13 4 1 4489.55 3810.74 435.66 o -12 4 1 239.64 -169.52 352.79 o -11 4 1 11960.70 11043.14 562.78 o -10 4 1 18301.90 18288.31 382.84 o -9 4 1 13177.02 13094.08 324.14 o -8 4 1 14135.62 14566.68 318.39 o -7 4 1 157593.61 168527.25 4560.77 o -6 4 1 5740.83 6616.34 454.55 o -5 4 1 3201.58 3419.01 178.27 o -4 4 1 78411.03 83317.14 1003.00 o -3 4 1 99113.28 103707.40 531.20 o -2 4 1 77950.36 77661.98 962.90 o -1 4 1 241069.92 234286.30 2569.91 o 0 4 1 283075.84 261661.08 6196.99 o 1 4 1 4214.64 3981.55 131.14 o 2 4 1 64147.50 63711.05 800.43 o 3 4 1 7881.36 7714.00 163.10 o 4 4 1 61200.61 64579.97 1407.56 o 5 4 1 67039.27 70296.77 1462.31 o 6 4 1 47067.87 48676.42 697.71 o 7 4 1 1812.25 2351.89 285.02 o 8 4 1 31865.31 34212.61 475.92 o 9 4 1 34290.30 35079.85 725.56 o 10 4 1 4329.39 4278.22 280.60 o 11 4 1 16576.63 17255.72 527.13 o 12 4 1 50605.14 50552.65 2960.73 o 13 4 1 141.89 427.88 418.54 o -13 5 1 815.41 463.13 589.94 o -12 5 1 421.58 346.36 365.77 o -11 5 1 32796.95 33696.96 525.39 o -10 5 1 1565.92 1501.15 248.44 o -9 5 1 27371.30 27853.02 792.47 o -8 5 1 2060.48 2123.91 238.10 o -7 5 1 39120.53 41807.28 457.18 o -6 5 1 294.11 357.27 190.17 o -5 5 1 98787.02 103269.02 832.11 o -4 5 1 5624.69 5650.67 206.33 o -3 5 1 38443.13 40677.38 568.80 o -2 5 1 172660.14 171170.31 1808.06 o -1 5 1 114088.84 109877.16 1135.18 o 0 5 1 54090.90 49479.18 1590.49 o 1 5 1 56078.50 50717.12 1084.48 o 2 5 1 79.74 555.69 102.36 o 3 5 1 61321.52 60565.36 1369.83 o 4 5 1 6030.21 6062.11 188.04 o 5 5 1 61975.35 67834.84 1253.70 o 6 5 1 32172.19 33023.85 624.32 o 7 5 1 1874.14 2200.00 209.73 o 8 5 1 19594.72 21001.05 604.02 o 9 5 1 8070.39 7989.03 288.27 o 10 5 1 44973.85 45168.57 903.52 o 11 5 1 25558.15 26150.16 614.35 o 12 5 1 36002.11 36821.68 752.92 o 13 5 1 3796.51 3626.22 449.00 o -13 6 1 2230.75 2088.23 638.18 o -12 6 1 3.74 70.53 437.63 o -11 6 1 8976.83 9332.84 448.54 o -10 6 1 5237.02 4784.44 296.73 o -9 6 1 3226.59 3059.80 413.54 o -8 6 1 28476.79 31258.98 1029.65 o -7 6 1 123875.47 136127.23 1474.25 o -6 6 1 7007.25 7640.76 252.40 o -5 6 1 14606.69 15026.40 318.19 o -4 6 1 171960.83 182904.67 1255.97 o -3 6 1 813.59 793.53 175.21 o -2 6 1 3336.86 3134.31 147.64 o -1 6 1 27740.19 25834.30 684.19 o 0 6 1 13418.48 12239.58 322.70 o 1 6 1 22456.51 20313.56 537.96 o 2 6 1 16479.19 15168.77 231.58 o 3 6 1 12371.90 11919.24 205.01 o 4 6 1 30907.81 30452.33 387.36 o 5 6 1 16687.78 17435.87 366.91 o 6 6 1 153793.48 171657.39 1588.44 o 7 6 1 112006.77 121412.82 806.52 o 8 6 1 34743.53 38171.55 813.61 o 9 6 1 19785.03 20114.33 491.71 o 10 6 1 19554.79 19352.17 583.74 o 11 6 1 22136.69 22593.81 587.22 o 12 6 1 35604.27 36055.32 995.87 o 13 6 1 6217.20 5665.09 708.48 o -12 7 1 26720.61 26687.95 946.94 o -11 7 1 16588.16 17520.23 541.32 o -10 7 1 73.32 35.54 258.86 o -9 7 1 18386.76 19526.07 422.70 o -8 7 1 50798.72 55532.20 1304.86 o -7 7 1 12884.41 12520.93 413.29 o -6 7 1 30165.22 31945.49 648.04 o -5 7 1 9709.81 9724.95 429.96 o -4 7 1 37222.56 38199.03 375.62 o -3 7 1 73715.02 73831.90 1636.56 o -2 7 1 28.25 94.62 179.65 o -1 7 1 61360.52 56619.34 2609.23 o 0 7 1 820.25 798.07 188.80 o 1 7 1 108685.34 102698.25 1115.60 o 2 7 1 519745.88 502919.16 8965.95 o 3 7 1 195655.34 194837.17 3435.80 o 4 7 1 14210.52 14199.72 233.38 o 5 7 1 7188.26 6928.25 229.83 o 6 7 1 10725.95 11475.64 287.01 o 7 7 1 27305.78 29148.93 692.14 o 8 7 1 4517.44 4897.86 271.46 o 9 7 1 21436.48 21299.03 518.85 o 10 7 1 2317.74 2771.85 563.75 o 11 7 1 51243.06 53601.70 1465.20 o 12 7 1 15444.64 15892.81 578.23 o 13 7 1 33409.00 33655.59 1105.45 o -12 8 1 12.12 103.38 566.51 o -11 8 1 207.72 544.46 530.67 o -10 8 1 1135.49 1396.64 341.02 o -9 8 1 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