#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210976.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_2210976_Fobs loop_ _publ_author_name 'Tershansy, Meredith A.' 'Goforth, Andrea M.' 'Smith, Mark D.' 'Peterson Jr, LeRoy' 'Loye, Hans-Conrad zur' _publ_section_title ; Di-\m-iodo-bis[diiodo(1,10-phenanthroline)bismuth(III)] ; _journal_coeditor_code ER2013 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2987 _journal_page_last m2989 _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 105.674 _cell_angle_gamma 90.000 _cell_length_a 11.4058 _cell_length_b 11.0804 _cell_length_c 13.5775 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file er2013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mt59bas in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 827.45 _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 59013.09 62769.25 1054.62 o 4 0 0 1136.87 1238.83 38.08 o 6 0 0 52810.64 52733.41 934.57 o 8 0 0 73011.01 72593.24 1285.71 o 10 0 0 14499.83 13714.95 389.31 o 12 0 0 10904.05 11095.67 363.32 o 1 1 0 16707.13 18225.39 194.52 o 2 1 0 51668.14 54828.06 603.06 o 3 1 0 806.27 1028.41 22.90 o 4 1 0 472.18 486.62 17.67 o 5 1 0 288.72 463.72 62.48 o 6 1 0 1012.45 852.79 54.57 o 7 1 0 2010.21 1926.22 63.62 o 8 1 0 15633.26 15044.83 253.82 o 9 1 0 63755.80 61954.95 865.15 o 10 1 0 9542.22 9144.17 190.91 o 11 1 0 11922.02 11969.08 254.94 o 12 1 0 1137.15 1152.54 74.49 o 13 1 0 3800.19 3806.01 143.29 o 0 2 0 167495.13 140333.23 5771.77 o 1 2 0 3685.16 3949.03 61.12 o 2 2 0 103020.11 106233.89 1085.21 o 3 2 0 10893.22 11718.02 136.82 o 4 2 0 1067.99 1035.60 25.81 o 5 2 0 43648.01 44770.85 510.79 o 6 2 0 17364.80 17637.76 222.11 o 7 2 0 6844.89 6821.83 116.21 o 8 2 0 9932.79 9647.56 183.40 o 9 2 0 5278.26 4896.42 122.66 o 10 2 0 44.43 62.39 29.62 o 11 2 0 225.76 349.53 47.04 o 12 2 0 2978.13 3063.03 113.67 o 13 2 0 1623.93 1878.30 88.78 o 1 3 0 1198.12 1294.30 33.62 o 2 3 0 74547.15 75697.98 835.70 o 3 3 0 114676.34 116207.60 1191.90 o 4 3 0 9524.95 9864.64 124.38 o 5 3 0 4407.80 4498.53 71.22 o 6 3 0 4277.88 4343.67 73.15 o 7 3 0 52563.36 53532.26 582.50 o 8 3 0 28425.62 26659.06 446.13 o 9 3 0 47060.27 46268.70 616.04 o 10 3 0 24181.39 23537.24 357.20 o 11 3 0 35066.98 34753.18 501.54 o 12 3 0 61.58 69.50 40.03 o 13 3 0 0.48 -20.38 38.57 o 0 4 0 265.45 313.63 21.12 o 1 4 0 73315.80 75725.55 832.59 o 2 4 0 55482.46 57347.27 644.54 o 3 4 0 9427.26 9995.61 125.26 o 4 4 0 13269.91 13877.70 168.88 o 5 4 0 15800.53 15537.72 190.12 o 6 4 0 526.75 634.07 34.26 o 7 4 0 22713.81 23158.18 370.58 o 8 4 0 2759.27 2749.60 71.68 o 9 4 0 2468.54 2371.77 78.62 o 10 4 0 17003.11 16523.67 306.02 o 11 4 0 3151.51 3165.31 125.45 o 12 4 0 471.45 567.70 70.25 o 13 4 0 3882.72 3854.56 168.85 o 1 5 0 2864.93 3120.78 51.67 o 2 5 0 396.33 490.01 34.29 o 3 5 0 22103.61 22108.78 274.52 o 4 5 0 12639.50 12062.31 168.25 o 5 5 0 496.25 513.95 25.24 o 6 5 0 2754.27 2695.33 58.08 o 7 5 0 27765.97 27708.49 381.55 o 8 5 0 414.05 442.07 39.22 o 9 5 0 6434.95 6157.25 154.25 o 10 5 0 9905.94 9735.51 254.44 o 11 5 0 15690.44 15285.03 301.95 o 12 5 0 9176.37 8838.73 314.94 o 0 6 0 20734.53 21219.34 507.94 o 1 6 0 112106.56 114483.44 1300.13 o 2 6 0 22166.10 23496.35 292.27 o 3 6 0 28224.46 28272.72 346.50 o 4 6 0 1532.48 1661.92 48.74 o 5 6 0 93756.89 93620.30 1058.79 o 6 6 0 604.64 669.65 36.35 o 7 6 0 35872.45 35943.63 448.65 o 8 6 0 20.96 74.14 26.51 o 9 6 0 1784.24 1882.97 84.72 o 10 6 0 5.34 30.29 44.65 o 11 6 0 2746.14 2525.43 137.10 o 12 6 0 86.59 123.04 63.34 o 1 7 0 449.37 455.23 31.43 o 2 7 0 2076.40 2026.82 53.57 o 3 7 0 28757.55 29213.94 362.77 o 4 7 0 29017.78 28917.12 362.93 o 5 7 0 7088.60 6623.89 164.54 o 6 7 0 3368.33 3266.28 81.19 o 7 7 0 2541.37 2580.57 72.70 o 8 7 0 9346.61 9097.83 177.37 o 9 7 0 707.30 750.02 77.82 o 10 7 0 9649.75 9831.53 264.85 o 11 7 0 38.72 98.67 55.08 o 0 8 0 36495.33 37739.31 722.23 o 1 8 0 26483.00 26260.59 332.30 o 2 8 0 815.80 831.64 38.61 o 3 8 0 6101.88 6107.65 112.36 o 4 8 0 551.67 596.36 37.95 o 5 8 0 4576.07 4260.27 106.74 o 6 8 0 1237.26 1299.56 77.93 o 7 8 0 12450.18 12072.70 217.02 o 8 8 0 1440.23 1378.37 77.57 o 9 8 0 1804.18 1923.31 111.39 o 10 8 0 5335.26 5327.58 189.13 o 11 8 0 265.87 310.40 71.71 o 1 9 0 213.66 251.53 28.20 o 2 9 0 53348.80 53372.14 634.83 o 3 9 0 25457.54 25262.13 333.17 o 4 9 0 14884.81 14484.08 217.15 o 5 9 0 9422.11 9073.24 158.53 o 6 9 0 659.71 766.47 64.27 o 7 9 0 1583.14 1596.31 72.59 o 8 9 0 26576.07 27101.54 546.73 o 9 9 0 83.20 114.89 71.61 o 10 9 0 24101.11 24863.19 512.54 o 0 10 0 11612.66 11426.05 287.02 o 1 10 0 12023.41 11403.21 202.39 o 2 10 0 2842.79 2567.34 83.39 o 3 10 0 86.11 118.41 27.43 o 4 10 0 6661.77 6240.06 140.04 o 5 10 0 5100.20 5107.40 128.19 o 6 10 0 17302.26 16899.37 284.78 o 7 10 0 6036.96 6033.83 149.44 o 8 10 0 3943.19 4006.61 159.42 o 9 10 0 1528.11 1408.50 126.22 o 1 11 0 2038.02 2011.85 87.05 o 2 11 0 8471.62 7837.12 164.97 o 3 11 0 525.86 696.50 60.64 o 4 11 0 440.02 516.88 58.75 o 5 11 0 2243.93 2423.30 91.47 o 6 11 0 341.25 491.35 54.54 o 7 11 0 1890.96 2037.63 100.71 o 8 11 0 6636.18 7073.21 196.66 o 0 12 0 45077.39 46124.53 900.51 o 1 12 0 8903.50 8478.10 202.80 o 2 12 0 1425.70 1388.46 83.04 o 3 12 0 253.75 286.80 57.55 o 4 12 0 4549.03 4415.41 144.73 o 5 12 0 1515.21 1484.69 89.23 o 6 12 0 16046.68 15853.47 391.86 o 1 13 0 4553.52 4514.02 172.02 o 2 13 0 3434.07 3527.51 132.22 o 3 13 0 5791.92 5843.45 173.99 o 4 13 0 211.10 230.92 60.81 o -13 0 1 3120.92 2970.50 179.55 o -11 0 1 400.29 414.02 75.08 o -9 0 1 18961.58 19122.18 413.44 o -7 0 1 9192.16 9283.64 222.57 o -5 0 1 1569.33 1507.14 97.59 o -3 0 1 70241.70 76546.03 1574.14 o -1 0 1 5659.22 6033.40 139.00 o 1 0 1 58575.94 63483.32 1062.77 o 3 0 1 117872.23 118361.23 1978.48 o 5 0 1 255.39 579.20 63.27 o 7 0 1 19121.82 20020.72 338.60 o 9 0 1 38335.56 35319.67 1956.35 o 11 0 1 26359.14 25218.59 644.44 o 13 0 1 539.18 697.24 107.99 o -13 1 1 644.13 763.14 75.48 o -12 1 1 627.42 559.34 63.46 o -11 1 1 683.63 683.61 57.36 o -10 1 1 1414.24 1351.56 67.39 o -9 1 1 1544.01 1277.70 60.27 o -8 1 1 111597.66 108684.13 1446.14 o -7 1 1 2925.88 2894.63 79.36 o -6 1 1 139400.94 133342.14 2126.02 o -5 1 1 6513.98 6659.33 138.82 o -4 1 1 177.64 371.97 61.02 o -3 1 1 10634.62 11440.09 140.76 o -2 1 1 27090.69 28431.49 299.60 o -1 1 1 6.32 82.81 11.55 o 0 1 1 168986.52 135280.73 2109.73 o 1 1 1 12779.21 14657.98 182.26 o 2 1 1 37551.62 40594.62 526.22 o 3 1 1 177.24 285.78 19.06 o 4 1 1 29085.45 30309.92 566.28 o 5 1 1 12414.03 12392.76 165.07 o 6 1 1 2479.14 2512.10 86.42 o 7 1 1 48.63 177.41 41.79 o 8 1 1 2457.07 2402.65 76.79 o 9 1 1 9890.77 9540.95 188.92 o 10 1 1 33458.88 33138.19 508.21 o 11 1 1 2537.43 2493.01 96.67 o 12 1 1 34915.84 35748.77 565.21 o 13 1 1 194.13 269.82 55.16 o -13 2 1 23.52 77.57 38.71 o -12 2 1 1006.31 1107.17 66.47 o -11 2 1 13034.70 12359.04 227.06 o -10 2 1 6826.07 6543.87 154.01 o -9 2 1 21053.40 20063.97 328.98 o -8 2 1 41079.34 41109.13 591.40 o -7 2 1 3962.87 3974.05 81.94 o -6 2 1 50199.41 50614.55 578.04 o -5 2 1 8576.99 8695.76 113.39 o -4 2 1 23987.11 24150.63 266.85 o -3 2 1 6008.42 6156.44 84.89 o -2 2 1 6801.54 7356.42 90.75 o -1 2 1 9499.16 10237.97 115.76 o 0 2 1 47.16 201.33 32.13 o 1 2 1 131112.92 128522.15 2135.13 o 2 2 1 236803.55 207041.17 5105.90 o 3 2 1 130414.28 128977.61 1317.76 o 4 2 1 2803.62 2871.63 51.53 o 5 2 1 24637.58 24325.35 520.88 o 6 2 1 5657.29 5710.85 99.94 o 7 2 1 7060.97 7089.95 121.57 o 8 2 1 10578.19 9890.20 339.23 o 9 2 1 27296.22 26436.70 413.83 o 10 2 1 21903.34 21512.45 358.15 o 11 2 1 16277.33 15491.45 289.48 o 12 2 1 4665.91 4505.17 139.28 o 13 2 1 226.69 279.67 55.90 o -13 3 1 324.69 455.80 62.61 o -12 3 1 581.20 618.30 57.35 o -11 3 1 408.46 402.90 47.01 o -10 3 1 13252.14 12965.20 227.60 o -9 3 1 415.38 598.76 55.80 o -8 3 1 13759.66 13716.35 249.87 o -7 3 1 30772.76 30603.39 349.57 o -6 3 1 11946.83 11891.65 153.53 o -5 3 1 101.78 172.99 15.13 o -4 3 1 25490.20 25142.93 309.17 o -3 3 1 1404.20 1471.77 31.74 o -2 3 1 14553.37 14742.29 167.88 o -1 3 1 2057.18 2409.62 46.23 o 0 3 1 2437.36 2495.48 38.42 o 1 3 1 46479.65 48967.09 554.76 o 2 3 1 39875.80 41291.07 436.73 o 3 3 1 2507.35 2712.37 53.30 o 4 3 1 31668.95 31958.30 350.09 o 5 3 1 1058.28 1065.57 31.01 o 6 3 1 4583.67 4569.56 76.76 o 7 3 1 1586.08 1653.93 47.69 o 8 3 1 5314.82 5122.34 113.09 o 9 3 1 2946.44 3052.63 89.60 o 10 3 1 1024.19 1005.77 59.04 o 11 3 1 6470.22 6276.03 149.62 o 12 3 1 6582.16 6465.81 178.52 o 13 3 1 1727.36 1690.46 113.93 o -13 4 1 2743.95 2816.89 137.93 o -12 4 1 1404.19 1400.59 84.06 o -11 4 1 29891.63 30054.68 494.18 o -10 4 1 13680.38 13374.14 234.43 o -9 4 1 10694.06 10165.83 186.12 o -8 4 1 7415.14 7544.63 140.53 o -7 4 1 3616.69 3633.55 70.51 o -6 4 1 2627.63 2563.07 59.94 o -5 4 1 586.80 650.40 37.46 o -4 4 1 16274.53 17064.96 201.94 o -3 4 1 77545.68 79428.64 826.68 o -2 4 1 8324.39 8583.66 115.05 o -1 4 1 54525.83 55819.93 583.19 o 0 4 1 6097.44 6145.46 80.83 o 1 4 1 128881.28 130896.11 1431.03 o 2 4 1 58588.42 60986.36 684.91 o 3 4 1 56741.93 56291.84 594.48 o 4 4 1 26069.94 26493.51 298.06 o 5 4 1 32021.30 32493.76 363.95 o 6 4 1 137.70 194.14 18.90 o 7 4 1 49854.23 49551.41 548.15 o 8 4 1 17225.76 16533.61 258.91 o 9 4 1 13762.90 13459.27 228.95 o 10 4 1 15967.87 14424.67 485.72 o 11 4 1 2461.13 2516.76 104.91 o 12 4 1 2127.44 1976.91 120.54 o -12 5 1 75.13 185.00 47.35 o -11 5 1 4058.43 3904.14 131.11 o -10 5 1 10832.62 10467.79 258.11 o -9 5 1 32520.92 32397.98 508.82 o -8 5 1 8557.39 8158.19 246.83 o -7 5 1 39782.80 39308.90 625.94 o -6 5 1 1671.73 1831.05 90.33 o -5 5 1 60204.23 60783.17 650.85 o -4 5 1 25314.52 26181.17 338.90 o -3 5 1 6533.65 5976.82 86.26 o -2 5 1 9910.22 10038.11 127.22 o -1 5 1 154765.45 150815.30 1541.70 o 0 5 1 453.60 538.00 29.47 o 1 5 1 13425.86 12869.23 168.79 o 2 5 1 9583.05 9252.94 131.63 o 3 5 1 306.79 273.45 20.83 o 4 5 1 22154.10 21407.93 271.13 o 5 5 1 63489.61 64903.84 694.10 o 6 5 1 2034.65 2100.83 51.15 o 7 5 1 11312.20 11143.03 171.34 o 8 5 1 2771.61 2692.49 81.18 o 9 5 1 6624.44 6433.09 158.53 o 10 5 1 549.12 472.66 68.46 o 11 5 1 10449.01 10329.92 275.43 o 12 5 1 1777.13 1890.21 121.01 o -12 6 1 1772.95 1762.76 130.44 o -11 6 1 67.85 119.95 46.22 o -10 6 1 8701.83 8536.00 200.53 o -9 6 1 705.44 701.45 59.60 o -8 6 1 1445.41 1421.70 60.91 o -7 6 1 3712.66 3627.08 84.16 o -6 6 1 8444.32 8328.44 138.10 o -5 6 1 3367.60 3380.16 74.97 o -4 6 1 9260.25 9617.18 145.43 o -3 6 1 4570.88 4287.02 81.34 o -2 6 1 1747.71 1734.24 38.74 o -1 6 1 7327.85 7506.58 112.41 o 0 6 1 17307.17 17240.65 218.46 o 1 6 1 5776.13 5444.31 90.72 o 2 6 1 1093.41 1165.27 38.49 o 3 6 1 4868.99 4910.58 89.12 o 4 6 1 50614.83 51020.58 596.92 o 5 6 1 4438.94 4286.54 86.88 o 6 6 1 2968.51 2746.96 102.43 o 7 6 1 384.93 445.79 43.89 o 8 6 1 12948.92 12754.19 287.45 o 9 6 1 291.26 412.53 61.09 o 10 6 1 4366.65 4335.70 179.99 o 11 6 1 960.08 1003.28 96.45 o 12 6 1 11587.89 11846.37 357.78 o -12 7 1 1148.35 1250.85 109.83 o -11 7 1 1528.23 1688.91 111.54 o -10 7 1 58.98 102.13 48.94 o -9 7 1 22001.78 21194.93 808.72 o -8 7 1 8015.51 7751.47 159.16 o -7 7 1 26300.43 26260.29 348.62 o -6 7 1 17678.63 17092.11 242.36 o -5 7 1 44824.44 44193.26 757.72 o -4 7 1 2085.03 2071.43 58.45 o -3 7 1 7306.63 7546.85 124.10 o -2 7 1 249.55 261.96 18.66 o -1 7 1 88657.88 89045.54 933.09 o 0 7 1 20198.24 20083.99 238.18 o 1 7 1 16459.93 16748.47 222.98 o 2 7 1 316.58 352.05 25.95 o 3 7 1 2635.56 2744.77 70.46 o 4 7 1 4320.50 4096.45 85.83 o 5 7 1 29940.50 28873.99 699.58 o 6 7 1 2901.50 2914.10 76.32 o 7 7 1 10837.79 10528.97 192.59 o 8 7 1 711.06 643.53 60.99 o 9 7 1 5714.45 5590.88 184.12 o 10 7 1 8851.11 8673.77 248.69 o 11 7 1 6241.27 5860.43 207.67 o -11 8 1 9063.78 9291.11 336.33 o -10 8 1 14545.21 14698.29 347.16 o -9 8 1 1107.07 1145.63 90.30 o -8 8 1 4513.05 4436.89 130.65 o -7 8 1 238.76 302.79 34.35 o -6 8 1 2376.22 2283.20 69.53 o -5 8 1 7940.92 8054.09 192.53 o -4 8 1 26877.51 26897.09 346.72 o -3 8 1 71137.54 71075.84 819.97 o -2 8 1 3557.05 3595.25 97.40 o -1 8 1 1392.20 1376.71 39.79 o 0 8 1 11273.56 11455.25 154.16 o 1 8 1 1432.92 1382.78 50.30 o 2 8 1 48764.38 48689.72 577.80 o 3 8 1 1672.92 1840.99 71.93 o 4 8 1 27928.90 26869.15 527.82 o 5 8 1 2200.75 2239.52 83.33 o 6 8 1 0.22 131.20 32.77 o 7 8 1 30389.13 29886.44 434.47 o 8 8 1 21824.20 21963.54 388.96 o 9 8 1 645.15 614.28 76.33 o 10 8 1 12492.32 12627.08 320.08 o -10 9 1 152.78 240.17 62.88 o -9 9 1 1174.24 1507.84 125.15 o -8 9 1 199.49 243.15 46.40 o -7 9 1 11647.13 11762.65 217.69 o -6 9 1 107.16 172.29 31.10 o -5 9 1 1609.50 1461.58 57.68 o -4 9 1 1758.95 1833.41 61.58 o -3 9 1 782.41 728.95 45.68 o -2 9 1 3649.32 3558.29 82.70 o -1 9 1 646.67 709.56 40.65 o 0 9 1 462.87 484.81 40.02 o 1 9 1 14417.39 13794.90 332.86 o 2 9 1 91.28 122.32 25.78 o 3 9 1 885.92 910.49 45.19 o 4 9 1 215.06 232.64 34.76 o 5 9 1 871.60 1024.34 57.24 o 6 9 1 16670.80 16109.74 269.81 o 7 9 1 1285.62 1381.18 71.33 o 8 9 1 629.65 628.36 66.04 o 9 9 1 2685.89 2703.15 135.17 o 10 9 1 602.00 632.59 85.52 o -9 10 1 620.89 660.06 81.40 o -8 10 1 14780.53 14526.47 333.92 o -7 10 1 59.33 81.80 35.42 o -6 10 1 9908.53 9633.16 191.92 o -5 10 1 4406.59 4173.48 101.63 o -4 10 1 8636.02 8856.96 157.71 o -3 10 1 11711.58 11338.29 184.61 o -2 10 1 2012.39 1899.86 71.82 o -1 10 1 4442.01 4425.43 111.02 o 0 10 1 2362.52 2347.68 78.82 o 1 10 1 1091.31 1133.66 67.08 o 2 10 1 72683.53 72652.53 1013.95 o 3 10 1 1605.98 1606.43 68.48 o 4 10 1 3451.74 3505.82 103.21 o 5 10 1 1664.30 1687.39 74.66 o 6 10 1 1124.41 1132.80 66.79 o 7 10 1 595.94 619.04 58.30 o 8 10 1 8641.89 8748.35 217.76 o 9 10 1 4171.20 4189.03 173.28 o -8 11 1 10637.13 10843.26 251.69 o -7 11 1 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