#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210220.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_2210220_Fobs loop_ _publ_author_name 'Li, Feng' 'Yin, Han-Dong' 'Zhai, Jun' 'Wang, Daqi' _publ_section_title ; Iodo(1,10-phenanthroline)bis(pyrrolidine-1-dithiocarboxylato-\k^2^S,S')bismuth(III) ; _journal_coeditor_code FI2004 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2041 _journal_page_last m2042 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.155 _cell_angle_beta 84.521 _cell_angle_gamma 65.523 _cell_length_a 10.2844 _cell_length_b 10.5603 _cell_length_c 13.5449 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file fi2004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060515f in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.66 _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 _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 8594.99 9358.10 302.05 o 3 0 0 4355.93 5314.69 194.81 o 4 0 0 1990.01 2043.62 101.55 o 5 0 0 15183.49 16162.87 551.39 o 6 0 0 3125.81 2938.73 148.14 o 7 0 0 3586.57 3873.97 185.75 o 8 0 0 5574.62 5646.91 170.57 o 9 0 0 1235.61 1272.14 81.76 o 10 0 0 263.91 254.01 78.78 o 11 0 0 30.31 -23.38 64.80 o -10 1 0 925.83 890.11 109.31 o -9 1 0 379.70 326.93 71.79 o -8 1 0 1240.04 1046.18 107.50 o -7 1 0 157.74 167.31 58.07 o -6 1 0 4405.18 4221.06 193.09 o -5 1 0 45.12 68.94 38.83 o -4 1 0 6676.58 4717.14 191.62 o -3 1 0 30838.96 35280.69 1126.94 o -2 1 0 5050.45 1168.61 61.34 o -1 1 0 26016.68 27134.90 642.46 o 0 1 0 5229.68 5757.11 191.10 o 3 1 0 250.45 264.33 17.46 o 4 1 0 25046.31 27302.23 500.02 o 5 1 0 26267.99 29389.13 542.42 o 6 1 0 61.90 41.16 21.52 o 7 1 0 665.32 669.30 41.73 o 8 1 0 505.57 503.62 54.88 o 9 1 0 3604.14 3622.16 136.90 o 10 1 0 2469.71 2564.64 169.10 o 11 1 0 22.59 34.25 65.92 o -9 2 0 1661.15 1311.74 112.85 o -8 2 0 12.22 -27.42 39.04 o -7 2 0 5154.35 5149.38 206.93 o -6 2 0 7608.84 7462.27 304.64 o -5 2 0 692.10 811.32 83.44 o -4 2 0 900.19 825.41 51.47 o -3 2 0 1702.14 1442.54 85.41 o -2 2 0 12350.86 12559.75 318.99 o -1 2 0 8996.77 9525.74 323.79 o 0 2 0 2671.47 2632.02 106.03 o 1 2 0 14322.24 13774.03 347.56 o 2 2 0 4144.56 4083.39 92.68 o 3 2 0 176.46 236.69 31.48 o 4 2 0 119.73 149.45 32.20 o 5 2 0 14727.43 14762.53 282.78 o 6 2 0 24278.78 24561.27 460.87 o 7 2 0 1028.77 923.89 43.49 o 8 2 0 217.95 204.47 40.77 o 9 2 0 1517.62 1567.40 87.76 o 10 2 0 305.43 362.56 81.45 o 11 2 0 1281.25 1477.82 148.22 o -8 3 0 322.34 337.19 86.37 o -7 3 0 35.81 37.07 53.42 o -6 3 0 4401.65 4296.54 332.12 o -5 3 0 21457.23 22741.41 585.24 o -4 3 0 3881.18 4158.49 145.00 o -3 3 0 4085.65 3953.98 146.11 o -2 3 0 5661.62 6136.99 235.88 o -1 3 0 435.22 458.42 48.66 o 0 3 0 11353.55 11262.04 384.70 o 1 3 0 178.27 211.22 32.70 o 2 3 0 30497.52 30278.84 941.62 o 3 3 0 21654.26 22109.54 407.13 o 4 3 0 181.47 168.71 13.39 o 5 3 0 5254.43 5245.95 148.02 o 6 3 0 366.76 366.04 34.29 o 7 3 0 3258.87 3031.00 200.07 o 8 3 0 313.95 338.92 46.48 o 9 3 0 0.70 -13.98 33.83 o 10 3 0 6516.96 6814.94 302.31 o 11 3 0 1537.65 1701.62 147.45 o 12 3 0 4.83 -59.37 66.10 o -7 4 0 5.71 2.67 66.96 o -6 4 0 2414.12 2568.61 166.94 o -5 4 0 580.11 573.95 89.91 o -4 4 0 7696.94 7615.33 311.20 o -3 4 0 4869.49 4961.48 218.54 o -2 4 0 4667.48 5101.76 216.64 o -1 4 0 30833.31 32317.96 1053.17 o 0 4 0 24169.11 23620.48 778.55 o 1 4 0 74.03 121.23 32.09 o 2 4 0 6850.01 7102.71 229.45 o 3 4 0 517.55 519.00 49.18 o 4 4 0 24273.64 24645.66 827.09 o 5 4 0 7220.96 6655.41 143.12 o 6 4 0 452.40 375.65 41.71 o 7 4 0 7442.79 8167.78 227.91 o 8 4 0 1532.65 1582.02 139.51 o 9 4 0 87.44 58.54 41.51 o 10 4 0 177.82 226.06 56.84 o 11 4 0 537.32 709.16 108.54 o 12 4 0 964.88 1069.05 142.01 o -7 5 0 1368.28 1394.57 143.30 o -6 5 0 311.30 351.26 91.89 o -5 5 0 2261.85 2336.70 160.30 o -4 5 0 13087.77 13106.62 495.74 o -3 5 0 531.63 535.90 82.66 o -2 5 0 170.84 253.15 60.23 o -1 5 0 77.28 94.14 41.50 o 0 5 0 12332.44 13356.22 474.52 o 1 5 0 20383.66 20006.72 675.11 o 2 5 0 3124.18 2998.70 142.87 o 3 5 0 9190.11 8865.29 230.51 o 4 5 0 8762.16 9257.64 251.93 o 5 5 0 161.11 205.79 33.47 o 6 5 0 3143.31 3077.21 142.92 o 7 5 0 45.39 26.72 32.63 o 8 5 0 5034.87 5098.26 170.27 o 9 5 0 3645.26 3656.59 140.73 o 10 5 0 296.71 221.73 80.59 o 11 5 0 358.18 452.64 95.78 o 12 5 0 74.10 117.09 89.91 o -7 6 0 1158.66 1078.88 147.88 o -6 6 0 23.67 18.98 74.72 o -5 6 0 390.62 356.43 94.83 o -4 6 0 62.00 76.27 60.66 o -3 6 0 10986.59 12090.98 470.46 o 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8 0 1390.34 1516.21 174.11 o -4 8 0 4780.54 4926.71 276.34 o -3 8 0 0.27 10.87 74.98 o -2 8 0 5264.28 5019.54 260.99 o -1 8 0 5137.30 5528.22 274.10 o 0 8 0 772.09 828.23 114.07 o 1 8 0 3400.03 3111.46 182.91 o 2 8 0 2.39 -13.55 53.41 o 3 8 0 6488.81 6003.69 274.19 o 4 8 0 4254.55 4097.94 211.12 o 5 8 0 772.06 775.62 72.11 o 6 8 0 3281.72 3296.16 137.70 o 7 8 0 1233.46 1314.12 86.03 o 8 8 0 189.76 118.50 46.62 o 9 8 0 402.53 466.22 69.12 o 10 8 0 404.25 336.13 66.53 o 11 8 0 847.19 1190.09 147.01 o -4 9 0 590.23 551.43 124.76 o -3 9 0 480.64 666.88 123.73 o -2 9 0 53.37 115.70 80.59 o -1 9 0 1803.04 1717.50 150.81 o 0 9 0 7049.41 6657.92 318.96 o 1 9 0 1894.18 1933.53 156.50 o 2 9 0 720.37 672.66 108.03 o 3 9 0 1306.61 1135.39 117.25 o 4 9 0 186.41 165.67 68.17 o 5 9 0 220.38 181.11 72.39 o 6 9 0 1488.04 1337.39 185.58 o 7 9 0 2801.60 2518.19 126.08 o 8 9 0 2629.30 2637.03 126.53 o 9 9 0 275.29 216.93 57.56 o 10 9 0 164.74 228.48 65.06 o 11 9 0 86.20 -34.86 79.30 o -2 10 0 5.27 -35.20 88.53 o -1 10 0 626.27 699.50 130.11 o 0 10 0 133.60 19.50 77.22 o 1 10 0 1476.10 1540.72 153.23 o 2 10 0 825.94 830.65 128.56 o 3 10 0 718.80 660.75 111.74 o 4 10 0 3759.93 3396.08 208.27 o 5 10 0 2504.07 2283.55 171.69 o 6 10 0 41.32 -33.99 61.44 o 7 10 0 984.09 1042.01 160.52 o 8 10 0 185.08 91.00 54.08 o 9 10 0 1343.54 1386.21 169.62 o 10 10 0 760.60 665.38 183.61 o 0 11 0 350.93 245.82 104.83 o 1 11 0 2497.15 2490.44 200.42 o 2 11 0 752.38 856.88 135.81 o 3 11 0 279.38 406.14 105.01 o 4 11 0 202.24 246.25 98.10 o 5 11 0 772.30 638.84 115.27 o 6 11 0 2406.87 2561.36 195.33 o 7 11 0 326.59 216.05 93.01 o 8 11 0 548.70 454.28 118.12 o 9 11 0 449.15 545.69 87.19 o 3 12 0 1398.33 1628.72 182.47 o 4 12 0 32.82 -57.73 81.80 o 5 12 0 525.44 533.92 116.74 o 6 12 0 357.00 292.16 110.61 o 7 12 0 22.63 -27.09 87.49 o -6 -12 1 495.13 491.90 126.23 o -5 -12 1 47.08 108.98 99.40 o -4 -12 1 223.23 193.10 100.00 o -3 -12 1 14.98 -26.83 87.75 o -9 -11 1 219.99 188.91 66.77 o -8 -11 1 128.01 99.31 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