#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201289.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_2201289_Fobs loop_ _publ_author_name 'Charmant, Jonathan P. H.' 'Orpen, A. Guy' 'James, Sian C.' 'Norman, Nicholas C.' 'Starbuck, Jonathan' _publ_section_title ; Tetramethylammonium dichlorodiphenylbismuthate(III) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m488 _journal_page_last m489 _journal_volume 58 _journal_year 2002 _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 110.642 _cell_angle_gamma 90.000 _cell_length_a 12.1622 _cell_length_b 11.1693 _cell_length_c 14.2406 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt6177Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sure in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 437.81 _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 26635.31 26911.36 294.28 o 4 0 0 25150.72 25191.20 388.62 o 6 0 0 65314.68 63706.01 774.41 o 8 0 0 12645.21 10706.04 373.34 o 10 0 0 9038.09 8015.40 366.62 o 12 0 0 8048.05 8018.43 297.79 o 1 1 0 58125.29 58390.36 393.34 o 2 1 0 20320.33 20618.10 653.51 o 3 1 0 1181.44 1284.76 54.66 o 4 1 0 12492.93 12162.34 166.42 o 5 1 0 38246.11 36312.43 554.98 o 6 1 0 5546.18 5588.14 155.31 o 7 1 0 20674.88 18161.59 267.88 o 8 1 0 10720.92 9593.44 237.07 o 9 1 0 14.36 22.91 47.55 o 10 1 0 2056.17 1925.27 121.05 o 11 1 0 5039.31 4713.86 156.50 o 12 1 0 441.67 412.57 95.28 o 13 1 0 3284.82 3092.30 170.77 o 0 2 0 12712.74 12788.32 282.59 o 1 2 0 10069.13 9970.79 84.10 o 2 2 0 173.55 202.62 22.99 o 3 2 0 15679.92 15909.75 280.78 o 4 2 0 3133.82 3196.76 90.45 o 5 2 0 4984.99 5002.03 173.93 o 6 2 0 8853.94 8939.19 177.39 o 7 2 0 10372.59 9798.11 200.59 o 8 2 0 1366.64 1218.03 91.73 o 9 2 0 16910.79 15400.06 308.03 o 10 2 0 646.15 683.01 87.88 o 11 2 0 2069.32 2022.44 127.59 o 12 2 0 3656.61 3293.39 198.82 o 13 2 0 1476.95 1405.14 133.20 o 1 3 0 1109.89 1193.53 39.87 o 2 3 0 30143.60 31350.20 486.82 o 3 3 0 1433.58 1712.43 62.19 o 4 3 0 17782.07 17516.96 238.40 o 5 3 0 2192.42 2054.54 83.47 o 6 3 0 267.33 279.51 52.28 o 7 3 0 36.43 29.01 45.32 o 8 3 0 17019.94 15795.17 265.68 o 9 3 0 1477.58 1448.18 107.57 o 10 3 0 9475.98 9556.19 236.83 o 11 3 0 901.02 914.10 124.46 o 12 3 0 8.08 168.90 90.93 o 13 3 0 109.85 144.23 90.09 o 0 4 0 22934.70 22203.04 570.12 o 1 4 0 40764.21 40865.27 330.03 o 2 4 0 5324.29 5476.31 81.21 o 3 4 0 45489.18 45860.54 241.79 o 4 4 0 154.02 220.27 40.24 o 5 4 0 8373.01 8768.03 161.76 o 6 4 0 3643.86 3520.71 116.09 o 7 4 0 10945.67 10608.11 212.47 o 8 4 0 2927.40 2837.82 124.91 o 9 4 0 18575.01 17310.62 364.22 o 10 4 0 882.20 703.71 116.86 o 11 4 0 718.40 719.40 120.88 o 12 4 0 721.68 694.74 127.65 o 1 5 0 36784.80 36691.09 444.24 o 2 5 0 23660.03 23448.53 248.99 o 3 5 0 2.53 12.00 23.14 o 4 5 0 13153.52 13018.53 168.32 o 5 5 0 29125.71 28012.83 359.93 o 6 5 0 4.39 -1.43 36.02 o 7 5 0 11979.08 12234.87 258.96 o 8 5 0 4551.19 4513.54 227.75 o 9 5 0 398.13 343.54 94.82 o 10 5 0 4203.05 4044.83 203.30 o 11 5 0 5816.26 5654.73 251.98 o 12 5 0 5.50 21.35 113.51 o 0 6 0 62958.79 60997.77 1572.99 o 1 6 0 42.84 50.20 30.48 o 2 6 0 8517.52 8633.61 132.78 o 3 6 0 348.37 361.74 39.61 o 4 6 0 12387.36 12039.91 149.38 o 5 6 0 2904.36 3035.14 111.49 o 6 6 0 38272.78 38132.24 658.06 o 7 6 0 585.66 399.03 117.64 o 8 6 0 4276.20 4372.17 203.63 o 9 6 0 19.80 52.18 71.01 o 10 6 0 4641.54 4678.18 224.70 o 11 6 0 341.13 299.12 100.76 o 12 6 0 6839.94 7057.04 296.32 o 1 7 0 20950.12 20734.60 276.68 o 2 7 0 382.10 400.31 48.21 o 3 7 0 7.07 23.55 28.66 o 4 7 0 1072.78 1139.01 60.68 o 5 7 0 12222.18 12469.97 180.01 o 6 7 0 965.07 975.61 108.31 o 7 7 0 12169.08 12183.79 315.22 o 8 7 0 3018.58 3072.07 187.20 o 9 7 0 54.07 88.75 80.14 o 10 7 0 378.50 486.18 117.51 o 11 7 0 5373.14 5321.65 256.36 o 0 8 0 9376.85 9383.62 223.97 o 1 8 0 3144.58 3136.01 98.00 o 2 8 0 1940.32 1990.66 84.03 o 3 8 0 8249.31 7905.10 133.80 o 4 8 0 3906.41 3901.35 101.58 o 5 8 0 1893.90 1980.89 100.13 o 6 8 0 8484.29 8636.11 308.77 o 7 8 0 698.22 721.14 118.45 o 8 8 0 241.80 267.40 97.53 o 9 8 0 5828.54 6060.14 263.29 o 10 8 0 1226.19 1402.29 160.11 o 1 9 0 1828.67 1790.37 85.88 o 2 9 0 18154.56 17674.87 228.64 o 3 9 0 491.20 471.93 52.58 o 4 9 0 14346.97 15285.77 236.24 o 5 9 0 2765.06 2875.51 119.92 o 6 9 0 84.91 88.88 86.31 o 7 9 0 939.91 1026.18 134.73 o 8 9 0 8862.50 9071.94 313.96 o 9 9 0 347.04 305.56 107.22 o 0 10 0 969.12 984.86 107.96 o 1 10 0 7717.65 7850.72 168.34 o 2 10 0 1415.01 1418.71 75.71 o 3 10 0 21897.25 22475.41 290.57 o 4 10 0 922.96 851.96 95.52 o 5 10 0 4719.09 5023.87 158.18 o 6 10 0 1754.30 1894.73 145.32 o 7 10 0 3228.09 3325.62 211.10 o 8 10 0 112.88 97.05 97.58 o 1 11 0 6454.59 6453.97 163.60 o 2 11 0 3610.78 3749.09 134.25 o 3 11 0 76.55 56.68 50.86 o 4 11 0 5541.11 5734.15 172.16 o 5 11 0 4914.83 5134.48 205.51 o 6 11 0 212.91 191.49 88.21 o 7 11 0 2939.21 3034.34 208.54 o 0 12 0 5115.37 5052.08 217.78 o 1 12 0 55.74 50.14 55.77 o 2 12 0 1505.80 1579.98 105.72 o 3 12 0 543.25 554.82 83.86 o 4 12 0 1322.37 1371.20 106.62 o 5 12 0 586.05 596.25 103.28 o 1 13 0 3964.15 4007.13 155.09 o 2 13 0 12.28 25.64 54.84 o -13 0 1 6.40 -10.92 69.42 o -11 0 1 16690.91 15437.25 375.99 o -9 0 1 25558.16 22103.38 721.70 o -7 0 1 146.52 121.33 87.10 o -5 0 1 93882.47 96513.18 950.26 o -3 0 1 191673.28 206937.80 1271.42 o -1 0 1 2700.75 2841.61 176.56 o 1 0 1 55863.13 56915.54 642.24 o 3 0 1 57268.62 57914.59 497.35 o 5 0 1 44.97 127.42 67.77 o 7 0 1 35640.71 30655.14 543.88 o 9 0 1 9600.62 8271.12 260.47 o 11 0 1 1444.50 1393.67 139.07 o 13 0 1 4939.57 4741.95 361.68 o -13 1 1 2206.00 2178.08 149.45 o -12 1 1 3805.29 3646.09 174.09 o -11 1 1 1309.49 1216.41 110.56 o -10 1 1 13599.72 13094.24 272.52 o -9 1 1 168.78 182.07 58.98 o -8 1 1 8789.57 8046.39 194.79 o -7 1 1 12751.66 12235.92 415.27 o -6 1 1 17348.66 16992.28 400.19 o -5 1 1 3732.85 3729.46 126.77 o -4 1 1 56372.84 54859.93 365.32 o -3 1 1 16784.46 16981.88 464.03 o -2 1 1 10012.86 10303.45 317.24 o -1 1 1 20580.68 21643.67 209.52 o 0 1 1 11483.86 12134.67 491.66 o 1 1 1 17462.33 17646.72 335.60 o 2 1 1 64866.89 63969.34 616.04 o 3 1 1 27264.96 26211.52 210.07 o 4 1 1 5555.55 5320.82 110.58 o 5 1 1 20057.59 18842.20 224.35 o 6 1 1 3133.73 2934.91 137.90 o 7 1 1 85.79 90.14 47.80 o 8 1 1 11214.98 10137.33 224.17 o 9 1 1 3109.60 2757.98 127.34 o 10 1 1 2837.49 2529.13 132.43 o 11 1 1 4421.70 4147.06 175.02 o 12 1 1 2772.63 2730.13 158.15 o 13 1 1 12.97 50.49 126.05 o -13 2 1 0.43 -82.34 97.25 o -12 2 1 7635.79 7448.09 226.23 o -11 2 1 1999.54 2128.56 194.29 o -10 2 1 454.86 390.25 75.46 o -9 2 1 3455.18 3139.97 135.54 o -8 2 1 14001.34 13496.22 316.24 o -7 2 1 21.45 38.88 42.87 o -6 2 1 12180.10 10940.83 191.79 o -5 2 1 11867.55 11508.73 332.29 o -4 2 1 85.66 158.08 35.25 o -3 2 1 3735.90 4091.42 87.09 o -2 2 1 42203.22 44344.81 766.76 o -1 2 1 4058.21 4049.99 78.24 o 0 2 1 37873.01 37945.32 392.40 o 1 2 1 8479.61 8462.81 170.77 o 2 2 1 9020.83 9456.62 232.26 o 3 2 1 16399.93 15542.45 190.60 o 4 2 1 37311.96 36017.44 1364.04 o 5 2 1 238.59 234.47 43.89 o 6 2 1 19092.90 18032.22 605.58 o 7 2 1 3690.29 3373.82 123.84 o 8 2 1 17.79 50.00 48.13 o 9 2 1 7311.06 6582.21 195.27 o 10 2 1 13588.71 12056.29 430.11 o 11 2 1 45.88 54.16 78.89 o 12 2 1 4341.22 4177.50 219.79 o 13 2 1 1253.54 1316.88 132.73 o -13 3 1 7142.68 7153.05 287.44 o -12 3 1 23.48 6.24 70.71 o -11 3 1 4355.73 4219.75 172.58 o -10 3 1 123.63 121.22 63.37 o -9 3 1 378.20 328.86 71.24 o -8 3 1 97.28 154.43 53.22 o -7 3 1 26641.32 24273.52 306.46 o -6 3 1 99.17 155.32 59.28 o -5 3 1 11385.45 11341.48 285.75 o -4 3 1 488.57 579.03 48.94 o -3 3 1 2952.52 3008.30 71.13 o -2 3 1 243.60 330.38 23.76 o -1 3 1 22168.06 22746.25 170.03 o 0 3 1 3859.53 4198.85 73.92 o 1 3 1 13025.53 12802.63 158.51 o 2 3 1 2245.22 2462.54 56.49 o 3 3 1 11281.08 11082.16 118.00 o 4 3 1 1030.85 1155.79 50.99 o 5 3 1 39523.59 38356.84 826.68 o 6 3 1 1600.66 1480.24 81.70 o 7 3 1 5191.65 4955.44 146.97 o 8 3 1 1002.02 1000.57 90.22 o 9 3 1 6401.87 6060.08 227.67 o 10 3 1 176.53 112.16 79.12 o 11 3 1 16246.77 15091.22 382.63 o 12 3 1 144.87 123.35 89.19 o -13 4 1 2.28 47.77 89.94 o -12 4 1 8505.16 8605.10 425.33 o -11 4 1 1966.49 1821.18 158.23 o -10 4 1 138.47 101.73 66.82 o -9 4 1 468.30 483.63 75.89 o -8 4 1 14944.63 14754.89 258.19 o -7 4 1 104.08 121.10 49.44 o -6 4 1 30939.51 29533.81 568.97 o -5 4 1 6416.79 6467.46 138.74 o -4 4 1 849.77 1011.63 55.65 o -3 4 1 16175.92 16837.59 145.16 o -2 4 1 57959.17 57216.72 224.53 o -1 4 1 1485.16 1547.74 41.29 o 0 4 1 34317.38 35030.97 494.92 o 1 4 1 4255.38 4382.86 78.20 o 2 4 1 1832.03 2040.41 58.26 o 3 4 1 12389.42 13139.52 223.43 o 4 4 1 47680.93 47009.45 939.35 o 5 4 1 1282.54 1467.87 89.64 o 6 4 1 17773.48 17757.34 481.29 o 7 4 1 2800.26 2875.23 137.22 o 8 4 1 1527.23 1462.73 127.43 o 9 4 1 2113.40 1889.30 143.04 o 10 4 1 15656.81 14481.89 617.22 o 11 4 1 41.05 -45.38 61.94 o 12 4 1 5020.85 4515.12 231.33 o -12 5 1 1344.45 1216.78 146.19 o -11 5 1 841.09 696.25 125.48 o -10 5 1 9014.19 8980.89 291.00 o -9 5 1 1670.74 1628.06 107.00 o -8 5 1 5142.67 4960.15 158.46 o -7 5 1 18744.07 17569.21 377.99 o -6 5 1 10332.07 10268.32 191.94 o -5 5 1 3962.59 4122.08 108.97 o -4 5 1 40778.62 40340.21 605.91 o -3 5 1 13636.82 13604.97 139.12 o -2 5 1 6331.56 6266.01 89.26 o -1 5 1 27794.23 27583.82 245.78 o 0 5 1 9019.07 8653.79 230.11 o 1 5 1 4449.99 4565.14 101.20 o 2 5 1 53197.57 52670.25 639.49 o 3 5 1 8006.54 8321.74 110.93 o 4 5 1 3605.07 3797.29 101.65 o 5 5 1 14666.65 14765.41 175.62 o 6 5 1 8158.60 8255.86 168.39 o 7 5 1 2271.87 2160.54 194.56 o 8 5 1 8973.60 8868.44 289.84 o 9 5 1 2511.60 2529.82 166.60 o 10 5 1 386.51 273.18 133.54 o 11 5 1 3448.54 3371.99 203.62 o 12 5 1 2458.59 2545.25 193.94 o -12 6 1 61.97 116.01 95.96 o -11 6 1 8682.13 8619.10 305.25 o -10 6 1 504.26 470.12 107.70 o -9 6 1 16892.59 17513.80 490.19 o -8 6 1 245.64 259.42 67.58 o -7 6 1 132.01 153.45 56.88 o -6 6 1 963.47 1029.08 94.61 o -5 6 1 26900.03 26163.69 344.01 o -4 6 1 59.77 86.88 32.16 o -3 6 1 31544.38 31038.69 258.18 o -2 6 1 1249.47 1394.59 59.03 o -1 6 1 326.20 407.57 32.54 o 0 6 1 2016.86 1933.75 57.68 o 1 6 1 47592.80 47172.45 619.20 o 2 6 1 7382.26 8025.90 128.76 o 3 6 1 26706.32 27446.15 446.05 o 4 6 1 54.87 55.40 30.56 o 5 6 1 124.90 158.38 41.85 o 6 6 1 470.98 558.33 128.48 o 7 6 1 14714.26 15068.12 338.89 o 8 6 1 1791.96 1821.57 148.92 o 9 6 1 7366.40 7435.65 266.30 o 10 6 1 81.57 73.46 83.47 o 11 6 1 380.76 353.97 99.76 o -11 7 1 847.92 866.68 130.93 o -10 7 1 7569.49 7748.71 289.42 o -9 7 1 5.85 8.68 71.02 o -8 7 1 3107.73 3059.30 183.36 o -7 7 1 682.15 683.51 77.34 o -6 7 1 4125.09 3990.13 135.10 o -5 7 1 1015.91 1028.15 71.09 o -4 7 1 18852.40 18398.71 313.52 o -3 7 1 485.77 529.53 54.85 o -2 7 1 7422.54 7726.26 120.24 o -1 7 1 257.01 215.16 45.53 o 0 7 1 4147.51 3975.54 100.36 o 1 7 1 118.79 151.87 38.01 o 2 7 1 22640.43 22507.14 227.34 o 3 7 1 5812.61 6291.44 114.61 o 4 7 1 4973.70 5119.81 107.63 o 5 7 1 3057.89 3235.41 125.56 o 6 7 1 3174.25 3236.68 173.98 o 7 7 1 41.87 114.26 85.16 o 8 7 1 12090.00 11920.98 331.93 o 9 7 1 1050.59 1185.52 139.43 o 10 7 1 3018.56 3279.80 212.44 o 11 7 1 1418.32 1432.39 164.18 o -11 8 1 2276.32 2249.94 190.76 o -10 8 1 9.98 -26.86 83.13 o -9 8 1 4164.77 4348.65 225.37 o -8 8 1 2702.91 2710.53 175.48 o -7 8 1 12.89 17.07 71.63 o -6 8 1 6865.63 6955.53 206.63 o -5 8 1 7129.72 7156.29 161.18 o -4 8 1 24.13 62.03 43.32 o -3 8 1 4304.56 4316.17 102.41 o -2 8 1 6511.98 6731.65 121.74 o -1 8 1 323.05 300.73 46.61 o 0 8 1 7206.18 7138.92 139.75 o 1 8 1 9498.51 9378.35 278.46 o 2 8 1 189.46 213.09 45.18 o 3 8 1 6651.20 6892.74 128.18 o 4 8 1 8122.77 8448.00 174.23 o 5 8 1 1364.78 1396.63 89.44 o 6 8 1 7565.62 8069.50 267.87 o 7 8 1 5849.05 5967.97 342.73 o 8 8 1 329.85 252.09 98.41 o 9 8 1 4291.76 4536.00 237.88 o 10 8 1 3885.77 4401.22 248.45 o -10 9 1 1085.25 974.31 155.76 o -9 9 1 2526.16 2413.90 192.29 o -8 9 1 657.64 674.88 121.39 o -7 9 1 12513.01 13193.63 353.74 o -6 9 1 259.99 255.58 79.39 o -5 9 1 4582.22 4619.34 175.34 o -4 9 1 1314.56 1387.75 76.13 o -3 9 1 4310.35 4313.67 119.45 o -2 9 1 41.79 29.43 33.86 o -1 9 1 28232.46 26523.52 367.69 o 0 9 1 3152.64 3111.17 104.45 o 1 9 1 7272.92 7247.85 150.21 o 2 9 1 1774.65 1769.65 85.56 o 3 9 1 6413.08 6842.91 161.62 o 4 9 1 188.90 169.66 54.96 o 5 9 1 14514.30 15084.99 251.46 o 6 9 1 2186.77 2280.81 165.17 o 7 9 1 1853.81 2119.17 173.30 o 8 9 1 1290.69 1347.77 216.38 o 9 9 1 3257.32 3364.69 222.93 o -9 10 1 565.82 596.47 128.59 o -8 10 1 7983.50 8477.95 315.39 o -7 10 1 3.08 1.74 69.69 o -6 10 1 12765.96 13246.27 305.84 o -5 10 1 1454.88 1422.75 151.69 o -4 10 1 74.25 46.76 46.82 o -3 10 1 1517.33 1598.59 104.17 o -2 10 1 20023.82 19989.38 230.70 o -1 10 1 273.81 292.37 51.42 o 0 10 1 19111.97 18926.83 264.72 o 1 10 1 3814.66 3859.02 123.88 o 2 10 1 79.04 66.05 56.31 o 3 10 1 2246.42 2296.69 108.73 o 4 10 1 13952.46 14020.13 242.61 o 5 10 1 9.37 -9.94 48.33 o 6 10 1 8301.00 8907.87 307.09 o 7 10 1 430.74 448.07 113.13 o 8 10 1 288.77 226.86 153.53 o -7 11 1 4821.44 4936.51 254.56 o -6 11 1 788.56 954.22 122.54 o -5 11 1 860.87 882.98 108.71 o -4 11 1 7376.40 7822.17 193.18 o -3 11 1 2300.14 2181.07 110.85 o -2 11 1 1466.51 1396.09 80.61 o -1 11 1 8918.58 9154.67 168.87 o 0 11 1 2020.37 2014.99 103.25 o 1 11 1 4467.73 4301.74 203.08 o 2 11 1 7674.40 8023.82 188.55 o 3 11 1 1627.94 1719.06 103.97 o 4 11 1 407.34 435.23 75.76 o 5 11 1 4647.16 4849.74 167.29 o 6 11 1 2829.81 3223.71 212.44 o 7 11 1 1638.47 1672.57 176.00 o -6 12 1 303.65 363.84 98.00 o -5 12 1 3232.62 3260.96 185.09 o -4 12 1 53.67 45.99 71.29 o -3 12 1 4058.24 4221.16 154.36 o -2 12 1 250.88 302.26 64.73 o -1 12 1 11.55 27.03 43.83 o 0 12 1 1626.76 1607.78 121.56 o 1 12 1 5459.01 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