#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016341.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_2016341_Fobs loop_ _publ_author_name 'Yang, Hexiong' 'Sano, Jennifer L.' 'Eichler, Carla' 'Downs, Robert T.' 'Costin, Gelu' _publ_section_title ; Iranite, CuPb~10~(CrO~4~)~6~(SiO~4~)~2~(OH)~2~, isomorphous with hemihedrite ; _journal_coeditor_code IZ3032 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i122 _journal_page_last i124 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 120.472 _cell_angle_beta 92.470 _cell_angle_gamma 55.531 _cell_length_a 9.5416 _cell_length_b 11.3992 _cell_length_c 10.7465 _exptl_crystal_F_000 1295.00 _reflns_d_resolution_high 0.6250 _[local]_cod_data_source_file iz3032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Iranite in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 716.11 _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' loop_ _refln_index_h _refln_index_k 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1 0 6435.75 6208.15 301.31 o 9 1 0 25205.79 24917.24 749.36 o 10 1 0 13469.68 13977.00 596.64 o 11 1 0 479.61 435.94 385.70 o 12 1 0 242.35 426.47 432.51 o -10 2 0 7885.99 8236.20 961.57 o -9 2 0 9959.74 8470.13 668.49 o -8 2 0 26771.87 26347.21 773.99 o -7 2 0 8727.61 8963.89 455.14 o -6 2 0 107.48 83.24 110.08 o -5 2 0 17585.92 16932.09 411.40 o -4 2 0 30650.56 29060.59 491.71 o -3 2 0 28891.88 26636.32 442.00 o -2 2 0 69198.36 65045.16 1309.80 o -1 2 0 41796.71 40487.07 631.80 o 0 2 0 20890.47 20608.63 356.29 o 1 2 0 106046.17 109204.05 1431.26 o 2 2 0 95362.55 95354.02 1551.65 o 3 2 0 372573.91 373667.16 7464.63 o 4 2 0 22694.49 22140.64 456.24 o 5 2 0 65809.91 65679.81 1246.41 o 6 2 0 44800.78 44668.98 906.84 o 7 2 0 196465.52 197418.17 3547.88 o 8 2 0 384.91 272.38 83.44 o 9 2 0 14347.83 14878.66 503.47 o 10 2 0 24015.06 24255.46 901.20 o 11 2 0 3250.50 3164.89 368.37 o 12 2 0 4927.55 4345.48 789.81 o -9 3 0 2.76 -237.96 303.68 o -8 3 0 82.74 -153.21 197.64 o -7 3 0 5086.40 4692.59 533.79 o -6 3 0 176.51 105.77 98.65 o -5 3 0 20371.18 19158.69 637.69 o -4 3 0 10454.38 9838.09 251.79 o -3 3 0 14955.30 14348.33 425.41 o -2 3 0 3014.44 2947.53 102.13 o -1 3 0 56468.70 54839.21 850.62 o 0 3 0 39796.96 39303.26 608.56 o 1 3 0 77934.91 77953.78 1264.46 o 2 3 0 7205.98 6510.86 159.64 o 3 3 0 6696.47 7354.84 163.91 o 4 3 0 87626.55 88114.19 1463.03 o 5 3 0 7317.44 7792.28 209.86 o 6 3 0 375.22 295.90 57.51 o 7 3 0 55.30 163.13 69.56 o 8 3 0 1257.10 1296.17 146.77 o 9 3 0 99.13 168.85 111.06 o 10 3 0 2411.69 2428.90 242.87 o 11 3 0 13786.85 12950.65 688.24 o 12 3 0 1044.68 931.36 431.11 o 13 3 0 2397.00 2717.62 689.42 o -8 4 0 3881.16 4244.68 808.85 o -7 4 0 39723.28 39574.77 1591.37 o -6 4 0 98.19 424.29 142.96 o -5 4 0 27257.85 26800.55 713.60 o -4 4 0 44754.43 43775.57 917.24 o -3 4 0 10811.04 10077.28 247.71 o -2 4 0 37143.80 36471.73 697.25 o -1 4 0 79121.96 80378.47 1334.25 o 0 4 0 9844.68 9694.75 202.40 o 1 4 0 456.00 563.46 56.99 o 2 4 0 29145.26 26064.44 453.36 o 3 4 0 43672.32 43163.97 728.48 o 4 4 0 39109.79 40609.61 650.90 o 5 4 0 65617.09 64306.56 1100.60 o 6 4 0 57065.07 54800.80 1056.86 o 7 4 0 5864.48 5852.32 201.97 o 8 4 0 74432.58 74804.46 1349.43 o 9 4 0 2584.57 2621.90 182.96 o 10 4 0 61840.08 61048.90 1948.53 o 11 4 0 20.00 -123.75 123.75 o 12 4 0 13923.83 14263.77 736.84 o 13 4 0 17622.08 17756.64 1430.58 o -7 5 0 3.06 -211.14 367.14 o -6 5 0 47.69 73.16 117.14 o -5 5 0 5601.27 6215.71 319.07 o -4 5 0 14469.27 14435.60 759.61 o -3 5 0 7908.44 7794.25 252.60 o -2 5 0 1081.56 1215.11 79.85 o -1 5 0 35.24 138.21 38.72 o 0 5 0 20123.27 19513.10 629.30 o 1 5 0 1692.96 1840.84 114.95 o 2 5 0 70940.43 71677.98 1328.48 o 3 5 0 4096.35 4227.16 115.63 o 4 5 0 17039.31 17190.32 309.91 o 5 5 0 30035.59 28800.95 543.37 o 6 5 0 20739.50 19354.88 448.72 o 7 5 0 22725.55 22835.65 476.32 o 8 5 0 17300.67 16673.06 393.81 o 9 5 0 1186.43 1245.76 131.44 o 10 5 0 7940.66 7621.77 521.20 o 11 5 0 9508.40 9919.77 469.64 o 12 5 0 2469.27 2366.83 323.65 o 13 5 0 640.78 -96.71 315.45 o 14 5 0 921.02 1277.00 555.76 o -7 6 0 12.19 255.71 463.08 o -6 6 0 19995.62 17178.68 1436.27 o -5 6 0 1553.24 1490.81 516.96 o -4 6 0 29688.80 29384.40 1249.46 o -3 6 0 1097.44 1227.97 260.97 o -2 6 0 39492.79 41641.95 2332.81 o -1 6 0 73375.28 76974.55 1367.09 o 0 6 0 88360.88 90370.94 2062.23 o 1 6 0 7132.20 7245.53 257.14 o 2 6 0 28688.11 29059.57 606.86 o 3 6 0 76219.40 75791.34 1576.05 o 4 6 0 1992.33 2064.11 100.56 o 5 6 0 107114.73 110834.84 1848.92 o 6 6 0 37720.70 37575.83 770.05 o 7 6 0 638.99 729.21 89.67 o 8 6 0 4296.34 4316.47 251.62 o 9 6 0 53217.91 53344.18 1476.33 o 10 6 0 14972.74 15009.54 660.08 o 11 6 0 14210.12 13426.80 735.46 o 12 6 0 8361.74 8406.86 880.95 o 13 6 0 14705.65 13198.37 1166.29 o 14 6 0 97.82 -130.69 359.21 o -6 7 0 3724.89 3264.63 770.22 o -5 7 0 1380.39 1858.35 606.86 o -4 7 0 2972.12 2741.75 628.73 o -3 7 0 12533.11 12212.66 1065.48 o -2 7 0 261.30 290.80 199.22 o -1 7 0 5947.01 6058.18 1037.92 o 0 7 0 115.15 301.30 99.57 o 1 7 0 5902.96 5743.46 259.24 o 2 7 0 9492.46 9247.08 273.77 o 3 7 0 22924.90 22188.81 550.59 o 4 7 0 33153.13 34281.88 780.31 o 5 7 0 33.60 227.83 90.40 o 6 7 0 555.00 593.38 65.66 o 7 7 0 26677.52 26666.14 597.37 o 8 7 0 3186.01 3327.31 196.84 o 9 7 0 34650.71 34811.68 1037.76 o 10 7 0 503.12 489.45 150.54 o 11 7 0 4172.08 3587.55 525.04 o 12 7 0 9524.27 10037.35 673.41 o 13 7 0 1081.41 768.52 390.31 o 14 7 0 3472.58 2537.03 657.51 o -5 8 0 5484.70 3690.37 585.54 o -4 8 0 524.89 446.53 316.21 o -3 8 0 14055.04 12837.75 1197.31 o -2 8 0 13721.22 12151.86 1056.73 o -1 8 0 6755.37 5087.51 669.40 o 0 8 0 41.81 91.61 160.91 o 1 8 0 106596.48 109394.23 2102.37 o 2 8 0 2300.65 2569.21 190.79 o 3 8 0 71944.77 72828.89 1833.63 o 4 8 0 6395.50 6887.91 414.14 o 5 8 0 29808.83 29871.74 707.99 o 6 8 0 64411.74 68498.93 1477.11 o 7 8 0 53401.05 57018.46 1269.37 o 8 8 0 29793.12 31138.21 779.40 o 9 8 0 467.64 659.68 143.70 o 10 8 0 3739.89 3578.62 287.42 o 11 8 0 517.84 789.20 471.66 o 12 8 0 27885.43 26831.98 2506.57 o 13 8 0 13714.11 13098.68 1102.30 o 14 8 0 210.93 844.62 451.39 o 15 8 0 157.60 -57.79 371.31 o -4 9 0 408.37 -0.41 323.36 o -3 9 0 547.48 173.26 304.18 o -2 9 0 12290.83 12202.43 849.32 o -1 9 0 1440.41 1734.49 423.61 o 0 9 0 15598.05 15783.67 837.29 o 1 9 0 521.68 545.51 202.37 o 2 9 0 2228.37 1868.10 267.17 o 3 9 0 13090.60 12724.84 619.36 o 4 9 0 8571.39 9018.58 487.90 o 5 9 0 723.72 668.51 167.41 o 6 9 0 560.84 555.69 102.57 o 7 9 0 3770.07 4581.75 219.54 o 8 9 0 5137.24 5464.65 249.07 o 9 9 0 538.72 729.64 152.91 o 10 9 0 18896.27 19490.97 764.98 o 11 9 0 7929.95 7236.91 528.90 o 12 9 0 2495.28 1811.21 338.61 o 13 9 0 58.81 -88.76 273.85 o 14 9 0 5870.21 5062.95 772.25 o 15 9 0 3132.96 3175.23 739.08 o -2 10 0 11421.35 10357.60 834.07 o -1 10 0 5236.40 4583.12 566.83 o 0 10 0 633.64 398.52 257.17 o 1 10 0 691.83 443.91 317.35 o 2 10 0 11009.22 10736.93 931.24 o 3 10 0 9396.09 8891.48 555.47 o 4 10 0 61065.05 61671.65 2379.34 o 5 10 0 8723.34 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1934.43 1860.98 541.59 o 4 12 0 606.82 915.37 445.03 o 5 12 0 8526.01 7709.49 841.63 o 6 12 0 21946.75 20687.22 1349.93 o 7 12 0 3661.65 3359.73 522.26 o 8 12 0 178.85 539.78 284.06 o 9 12 0 15569.78 16370.11 1069.14 o 10 12 0 3133.81 2862.96 481.70 o 11 12 0 38529.27 38452.15 2002.25 o 12 12 0 560.31 570.07 330.18 o 13 12 0 8561.24 8125.36 828.93 o 14 12 0 10425.45 10230.22 981.61 o 2 13 0 1803.37 1389.57 597.85 o 3 13 0 8192.16 7000.34 992.37 o 4 13 0 546.09 843.57 455.97 o 5 13 0 2767.86 1870.13 556.84 o 6 13 0 1674.08 1810.94 490.53 o 7 13 0 234.89 255.73 302.57 o 8 13 0 16394.51 16901.28 1173.20 o 9 13 0 9298.93 9853.56 838.71 o 10 13 0 1230.20 1045.91 358.59 o 11 13 0 5691.83 4722.86 598.21 o 12 13 0 6796.39 8511.36 812.23 o 13 13 0 276.83 109.92 300.31 o 14 13 0 211.22 208.89 338.45 o 4 14 0 1347.06 879.27 550.16 o 5 14 0 447.77 705.66 471.07 o 6 14 0 12363.83 13277.03 1176.33 o 7 14 0 1027.69 1248.72 452.26 o 8 14 0 58.03 -169.60 267.80 o 9 14 0 1351.66 1087.12 415.27 o 10 14 0 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452.83 o -5 -12 1 9521.87 10729.62 940.90 o -4 -12 1 877.00 856.15 394.07 o -3 -12 1 543.71 593.11 370.98 o -2 -12 1 499.97 539.83 395.15 o -1 -12 1 25.59 -172.24 333.14 o 0 -12 1 7054.96 5709.86 965.14 o -15 -11 1 150.61 -290.47 328.62 o -14 -11 1 1812.79 1241.45 469.37 o -13 -11 1 8007.53 8725.02 885.26 o -12 -11 1 1489.04 924.66 281.77 o -11 -11 1 21444.92 23308.27 1018.94 o -10 -11 1 615.83 808.02 223.16 o -9 -11 1 685.62 915.99 224.27 o -8 -11 1 5434.99 6681.25 587.04 o -7 -11 1 7701.89 8250.78 479.17 o -6 -11 1 1335.77 1045.76 242.05 o -5 -11 1 4486.48 4892.73 410.40 o -4 -11 1 4976.53 4486.96 615.26 o -3 -11 1 1699.20 1246.43 392.30 o -2 -11 1 5644.37 6689.85 811.73 o -1 -11 1 20117.67 18804.65 1425.19 o 0 -11 1 2602.02 2320.64 626.75 o 1 -11 1 2157.16 2567.44 706.02 o 2 -11 1 1854.89 1590.25 644.34 o -15 -10 1 50.37 -55.90 371.67 o -14 -10 1 8888.46 8399.32 975.55 o -13 -10 1 317.36 517.52 353.57 o -12 -10 1 18.44 26.53 190.66 o -11 -10 1 12977.99 14161.94 1599.90 o -10 -10 1 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