#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217442.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_2217442_Fobs loop_ _publ_author_name 'Gerasimenko, A. V.' 'Karaseva, E. T.' 'Polishchuk, A. V.' _publ_section_title ; Bis(dihydrogen norfloxacinium) tri-\m~2~-chlorido-bis[trichloridobismuthate(III)] chloride dihydrate ; _journal_coeditor_code CF2178 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m378 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.798 _cell_angle_gamma 90.000 _cell_length_a 13.9109 _cell_length_b 22.7104 _cell_length_c 14.5964 _exptl_crystal_F_000 2784.00 _reflns_d_resolution_high 0.6806 _[local]_cod_data_source_file cf2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K2004_4m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 852.83 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 135680.34 133069.03 5219.68 o 6 0 0 6973.74 7392.38 268.60 o 8 0 0 141008.84 149402.52 4156.21 o 10 0 0 9244.75 9253.28 454.14 o 12 0 0 10693.20 10968.78 668.31 o 14 0 0 14503.50 15564.31 878.45 o 16 0 0 74599.66 70070.82 3002.61 o 18 0 0 1571.80 1290.91 407.73 o 20 0 0 24316.68 22804.21 1316.56 o 3 1 0 1322.32 1560.53 187.01 o 5 1 0 1149.15 1214.00 63.52 o 7 1 0 32338.51 32212.22 668.41 o 9 1 0 325.92 406.52 72.81 o 11 1 0 7870.82 7538.08 363.90 o 13 1 0 74.10 -64.30 157.87 o 15 1 0 1170.34 1346.31 728.16 o 17 1 0 5449.16 5287.19 435.22 o 19 1 0 37.51 -203.43 255.18 o 4 2 0 345728.03 340860.47 7639.78 o 6 2 0 240.05 446.16 69.36 o 8 2 0 73377.83 72830.75 1460.55 o 10 2 0 1714.19 2029.75 115.36 o 12 2 0 215758.13 207067.41 5806.44 o 14 2 0 4549.99 5045.54 337.39 o 16 2 0 37772.71 37620.83 1247.06 o 18 2 0 460.19 -55.17 248.66 o 3 3 0 24027.06 25584.23 605.11 o 5 3 0 66130.13 67030.66 1330.70 o 7 3 0 89890.63 96730.98 2140.61 o 9 3 0 2283.84 2689.90 153.27 o 11 3 0 601.57 588.28 161.74 o 13 3 0 210.73 57.13 163.42 o 15 3 0 870.05 569.92 217.01 o 17 3 0 2855.93 2683.18 321.55 o 19 3 0 501.53 462.72 439.28 o 0 4 0 285697.53 287867.59 11166.88 o 2 4 0 153.82 577.21 51.54 o 4 4 0 175950.70 180867.30 4074.99 o 6 4 0 562.25 1105.71 128.79 o 8 4 0 161563.69 171728.48 3372.55 o 10 4 0 2385.11 2511.65 130.21 o 12 4 0 56067.80 52087.28 1580.26 o 14 4 0 1070.09 1029.61 216.99 o 16 4 0 55693.65 54215.73 2898.80 o 18 4 0 63.67 40.97 237.24 o 1 5 0 11812.50 12366.98 480.81 o 3 5 0 69578.13 73211.82 2046.14 o 5 5 0 62780.36 65267.73 1503.21 o 7 5 0 131601.27 126924.84 2499.73 o 9 5 0 7918.64 8412.71 243.94 o 11 5 0 3203.05 3613.33 191.11 o 13 5 0 13457.90 13577.36 552.61 o 15 5 0 7761.16 7855.39 435.61 o 17 5 0 3857.60 3994.94 358.62 o 19 5 0 2742.44 3194.85 357.87 o 0 6 0 32036.11 33065.46 1101.58 o 2 6 0 47489.98 50913.55 1166.72 o 4 6 0 278072.38 294854.09 11723.93 o 6 6 0 13562.37 14849.94 396.72 o 8 6 0 68516.87 69144.58 1546.21 o 10 6 0 4409.11 4298.23 172.23 o 12 6 0 71874.11 69609.06 2058.02 o 14 6 0 94.65 -0.05 176.77 o 16 6 0 40682.60 42320.03 1376.32 o 18 6 0 603.52 451.92 265.21 o 1 7 0 6806.83 7526.12 182.06 o 3 7 0 218101.66 233906.20 5276.67 o 5 7 0 52075.96 54828.68 1277.11 o 7 7 0 53172.85 54564.37 1325.52 o 9 7 0 24446.48 24802.54 551.87 o 11 7 0 32578.70 31618.17 1018.10 o 13 7 0 37374.88 36883.43 1597.18 o 15 7 0 8229.88 8777.42 595.67 o 17 7 0 4911.10 4543.68 375.66 o 19 7 0 11268.28 12188.76 609.72 o 0 8 0 36441.25 36305.38 1588.31 o 2 8 0 95985.80 104156.74 2044.28 o 4 8 0 75759.64 81575.48 1866.55 o 6 8 0 4582.24 5126.65 195.83 o 8 8 0 56681.02 59152.23 1395.47 o 10 8 0 1652.33 1697.61 120.45 o 12 8 0 21891.09 21425.63 753.53 o 14 8 0 949.00 827.70 215.44 o 16 8 0 50172.48 48844.65 1553.96 o 18 8 0 103.50 226.53 238.49 o 1 9 0 50566.77 52841.01 1055.70 o 3 9 0 101894.13 108007.27 2455.75 o 5 9 0 27718.36 28236.91 732.37 o 7 9 0 42623.91 43712.01 1048.86 o 9 9 0 117709.77 116283.12 2680.33 o 11 9 0 34668.59 33571.37 854.75 o 13 9 0 36667.41 35053.87 1130.21 o 15 9 0 31348.74 29325.50 1003.70 o 17 9 0 11689.49 11761.29 583.73 o 19 9 0 14409.40 14391.81 675.12 o 0 10 0 59675.14 62975.73 4186.24 o 2 10 0 39.51 155.69 50.05 o 4 10 0 18649.80 19277.63 493.05 o 6 10 0 2279.80 2154.98 132.50 o 8 10 0 10487.54 10246.64 376.18 o 10 10 0 15.75 -45.50 104.62 o 12 10 0 16455.05 16414.83 621.39 o 14 10 0 40.24 -88.48 182.09 o 16 10 0 26252.39 27496.05 972.29 o 18 10 0 519.48 637.75 266.43 o 1 11 0 154259.88 167005.42 3267.96 o 3 11 0 109621.08 113795.38 2591.28 o 5 11 0 39861.48 41698.53 998.77 o 7 11 0 42827.72 44176.49 1067.87 o 9 11 0 117158.06 112798.67 3183.16 o 11 11 0 34587.27 33719.35 863.92 o 13 11 0 19534.11 20947.58 760.75 o 15 11 0 26984.00 25411.42 904.57 o 17 11 0 15629.29 14734.31 723.76 o 0 12 0 51660.18 56178.77 1605.61 o 2 12 0 54.88 37.32 56.20 o 4 12 0 9575.29 10670.65 313.88 o 6 12 0 406.55 433.26 94.87 o 8 12 0 114.21 426.92 144.07 o 10 12 0 634.05 533.12 128.71 o 12 12 0 3403.63 3835.93 284.11 o 14 12 0 3770.73 3936.31 313.42 o 16 12 0 1218.46 1313.60 273.61 o 18 12 0 0.53 93.85 336.69 o 1 13 0 40385.08 41800.50 1207.61 o 3 13 0 50300.73 54253.40 1966.07 o 5 13 0 79757.50 78014.65 1814.66 o 7 13 0 56971.10 53734.79 1289.24 o 9 13 0 106071.34 106968.27 2487.33 o 11 13 0 91235.38 86683.36 2050.82 o 13 13 0 25607.99 24341.58 850.81 o 15 13 0 20324.70 20151.34 774.94 o 17 13 0 15230.32 14735.97 1156.98 o 0 14 0 23.55 541.29 264.40 o 2 14 0 24628.09 25520.59 555.93 o 4 14 0 29.41 124.43 84.09 o 6 14 0 3670.23 3972.46 243.72 o 8 14 0 3420.04 3736.66 305.65 o 10 14 0 50.33 -46.77 114.71 o 12 14 0 15.53 118.84 177.93 o 14 14 0 55.43 -191.16 191.16 o 16 14 0 2403.88 2563.69 334.15 o 18 14 0 85.62 -364.70 364.70 o 1 15 0 27800.51 27589.83 598.55 o 3 15 0 62459.28 62765.36 1640.48 o 5 15 0 58344.27 55839.04 1627.23 o 7 15 0 98083.60 98453.59 2295.75 o 9 15 0 50441.65 49284.18 1214.23 o 11 15 0 32184.10 33449.70 1007.49 o 13 15 0 37685.60 37004.58 1201.58 o 15 15 0 9548.38 9917.09 514.89 o 17 15 0 13498.34 12778.51 617.10 o 0 16 0 4302.11 4692.05 244.03 o 2 16 0 2.38 124.67 75.60 o 4 16 0 9589.57 9929.27 326.45 o 6 16 0 230.07 122.18 111.45 o 8 16 0 7345.02 7039.22 366.31 o 10 16 0 12.68 109.55 163.05 o 12 16 0 10659.27 11097.80 509.97 o 14 16 0 269.71 305.38 222.78 o 16 16 0 4567.84 4727.71 454.72 o 1 17 0 13893.78 14057.95 351.34 o 3 17 0 56489.05 53574.22 2086.97 o 5 17 0 63399.49 62587.91 1491.97 o 7 17 0 90476.36 87606.89 2063.36 o 9 17 0 30328.76 29597.71 1041.97 o 11 17 0 24260.37 22456.67 644.90 o 13 17 0 34261.23 33233.83 1112.55 o 15 17 0 5636.99 5694.39 403.11 o 17 17 0 2098.64 2205.43 463.75 o 0 18 0 9182.09 8392.92 416.93 o 2 18 0 1210.27 1198.34 164.40 o 4 18 0 32458.50 32625.45 828.12 o 6 18 0 1361.75 1530.45 158.26 o 8 18 0 3794.03 3786.19 281.26 o 10 18 0 1732.17 2005.97 193.75 o 12 18 0 27181.96 26499.81 2137.12 o 14 18 0 197.81 534.54 229.98 o 16 18 0 9188.14 10767.95 676.45 o 1 19 0 51996.39 52734.63 1100.64 o 3 19 0 32302.70 31734.63 995.67 o 5 19 0 14417.03 14581.64 446.18 o 7 19 0 41714.69 41565.55 1050.18 o 9 19 0 17593.88 17314.34 532.78 o 11 19 0 5596.56 5440.55 292.33 o 13 19 0 13887.38 14876.10 857.34 o 15 19 0 11733.06 11374.34 721.57 o 0 20 0 63420.23 62128.54 1821.03 o 2 20 0 323.68 216.14 122.02 o 4 20 0 29081.00 30131.55 786.40 o 6 20 0 561.16 561.13 143.68 o 8 20 0 33639.79 33354.03 883.50 o 10 20 0 282.95 404.09 165.17 o 12 20 0 21164.73 22370.13 829.53 o 14 20 0 2824.14 3857.10 529.57 o 1 21 0 28412.71 26257.22 1151.59 o 3 21 0 29873.89 28031.50 1106.47 o 5 21 0 3855.09 3590.96 217.86 o 7 21 0 16934.54 17760.29 544.48 o 9 21 0 8843.66 8828.57 363.79 o 11 21 0 3940.18 4017.95 268.36 o 13 21 0 7510.29 8327.80 481.55 o 15 21 0 4518.15 4360.20 537.45 o 0 22 0 71447.79 67888.45 4001.62 o 2 22 0 2899.15 2344.22 182.87 o 4 22 0 33790.59 33089.97 991.55 o 6 22 0 660.00 620.10 158.98 o 8 22 0 45341.77 45845.16 1174.39 o 10 22 0 4388.76 4540.68 281.50 o 12 22 0 19242.05 18436.52 737.80 o 14 22 0 16.04 225.72 251.89 o 1 23 0 1899.01 1959.80 175.84 o 3 23 0 12578.00 12427.14 418.80 o 5 23 0 1601.75 1906.18 354.72 o 7 23 0 14747.91 14509.39 486.46 o 9 23 0 7138.76 7440.98 438.05 o 11 23 0 5154.77 5752.07 328.19 o 13 23 0 5087.59 5646.40 409.02 o 0 24 0 67792.30 68328.54 2028.42 o 2 24 0 3840.54 3505.75 224.46 o 4 24 0 53552.46 54647.55 1544.99 o 6 24 0 181.20 112.84 160.75 o 8 24 0 40648.13 40404.38 1067.65 o 10 24 0 40.18 184.53 186.73 o 12 24 0 13778.03 13775.58 629.98 o 1 25 0 54.26 -36.88 138.71 o 3 25 0 5190.17 6040.47 324.81 o 5 25 0 5517.13 5903.50 302.93 o 7 25 0 51.54 -80.51 166.28 o 9 25 0 1364.61 1405.26 218.95 o 11 25 0 1322.92 1887.42 515.79 o 0 26 0 42625.91 39007.08 1749.84 o 2 26 0 3728.30 3688.35 240.95 o 4 26 0 54499.76 54193.92 2416.20 o 6 26 0 1.94 152.87 172.15 o 8 26 0 25015.15 26393.00 922.45 o 10 26 0 6632.61 6974.42 368.83 o 12 26 0 21645.63 23445.57 1260.21 o 1 27 0 1135.02 1204.26 233.41 o 3 27 0 3821.22 3891.50 377.67 o 5 27 0 198.59 149.16 180.01 o 7 27 0 889.86 864.22 210.88 o 9 27 0 2616.63 2785.99 272.43 o 11 27 0 1.30 444.80 352.32 o 0 28 0 34742.16 34949.36 1627.53 o 2 28 0 332.54 521.93 218.84 o 4 28 0 37541.44 38573.22 1037.30 o 6 28 0 152.28 278.53 192.31 o 8 28 0 18804.44 20019.36 655.18 o 10 28 0 613.14 702.34 284.53 o 1 29 0 3989.19 3726.65 647.21 o 3 29 0 1739.68 1675.57 232.27 o 5 29 0 499.69 554.93 213.69 o 7 29 0 105.20 58.07 206.99 o 9 29 0 49.22 -244.62 244.62 o 0 30 0 33922.94 35974.51 1703.59 o 2 30 0 6.17 -118.81 328.22 o 4 30 0 22906.84 23858.03 731.02 o 6 30 0 348.51 522.04 218.07 o 1 31 0 1225.31 1474.58 288.23 o 3 31 0 1414.40 1115.76 277.23 o 5 31 0 3573.22 3515.44 304.80 o 0 32 0 24412.87 25625.39 1351.18 o 2 32 0 2136.36 1910.31 315.78 o -19 1 1 16371.89 18559.34 791.38 o -17 1 1 14123.96 13929.12 937.58 o -15 1 1 72584.47 73425.59 2207.18 o -13 1 1 45701.12 44575.27 1386.13 o -11 1 1 68668.76 71872.95 2972.38 o -9 1 1 21250.01 21402.83 471.73 o -7 1 1 129410.79 130631.31 2563.09 o -5 1 1 5464.35 5758.15 719.96 o -3 1 1 255234.63 249150.66 5671.35 o 3 1 1 104800.16 106172.32 2077.28 o 5 1 1 330961.75 333428.00 6472.69 o 7 1 1 97281.02 96179.24 1905.15 o 9 1 1 81393.96 79537.75 1597.77 o 11 1 1 8892.75 9504.10 293.40 o 13 1 1 60789.46 62940.54 1885.20 o 15 1 1 50763.64 50395.19 1576.38 o 17 1 1 27390.69 28402.64 1009.34 o 19 1 1 7910.97 8300.30 720.05 o -18 2 1 2007.24 1613.96 307.16 o -16 2 1 1576.00 1839.22 273.36 o -14 2 1 28.91 66.98 176.08 o -12 2 1 10196.76 9574.97 434.70 o -10 2 1 107.15 260.82 92.49 o -8 2 1 22987.89 23467.07 506.36 o -6 2 1 49159.56 52336.18 1540.13 o -4 2 1 1176.39 1413.45 79.86 o -2 2 1 4853.23 5212.99 276.15 o 4 2 1 14250.07 14357.46 366.33 o 6 2 1 377.37 480.25 60.49 o 8 2 1 36435.45 36765.87 769.94 o 10 2 1 771.05 733.66 93.89 o 12 2 1 1053.94 1021.09 189.08 o 14 2 1 880.05 1746.87 238.08 o 16 2 1 250.60 193.33 215.05 o 18 2 1 2632.88 3317.75 616.52 o 20 2 1 1473.22 1386.03 336.76 o -19 3 1 18079.23 17365.90 1137.98 o -17 3 1 15971.68 16575.66 702.87 o -15 3 1 55905.32 54111.93 2565.83 o -13 3 1 21220.84 20896.58 752.20 o -11 3 1 100851.25 91714.13 2647.92 o -9 3 1 5951.85 5576.54 210.36 o -7 3 1 122162.51 127193.89 2501.52 o -5 3 1 49480.73 50325.09 1166.00 o -3 3 1 178524.88 186000.52 5134.37 o 3 3 1 70202.43 73465.18 1671.10 o 5 3 1 244361.36 231852.69 4513.89 o 7 3 1 50305.82 52779.18 1412.62 o 9 3 1 107118.73 111022.94 2579.08 o 11 3 1 20932.49 21136.77 493.95 o 13 3 1 34669.42 36482.88 1169.14 o 15 3 1 22584.80 22293.87 823.87 o 17 3 1 29117.95 30166.43 1235.74 o 19 3 1 7150.86 8261.70 500.74 o -18 4 1 55.79 186.93 256.59 o -16 4 1 12171.57 11719.15 554.17 o -14 4 1 85.78 116.11 188.27 o -12 4 1 706.42 648.62 187.90 o -10 4 1 4561.72 4783.15 232.93 o -8 4 1 59286.55 58485.95 1184.47 o -6 4 1 3087.56 3631.64 150.08 o -4 4 1 1510.97 1768.76 101.47 o -2 4 1 17263.08 19303.58 398.39 o 0 4 1 97185.21 100404.84 2259.12 o 2 4 1 17383.11 17746.74 424.38 o 4 4 1 23257.49 23410.67 567.17 o 6 4 1 62980.79 71026.75 1419.56 o 8 4 1 122697.91 126411.77 2501.15 o 10 4 1 107.61 261.60 86.40 o 12 4 1 37842.89 36210.58 1146.53 o 14 4 1 568.31 561.35 221.11 o 16 4 1 1947.33 2100.48 281.73 o 18 4 1 376.86 245.22 360.14 o 20 4 1 5768.34 6735.99 697.77 o -19 5 1 22723.21 26224.95 989.92 o -17 5 1 12094.12 12766.60 601.25 o -15 5 1 35177.01 34749.37 1156.01 o -13 5 1 12343.00 12996.31 625.64 o -11 5 1 100599.73 101131.38 4098.49 o -9 5 1 1335.61 1790.36 159.73 o -7 5 1 65737.87 65325.20 2838.11 o -5 5 1 153731.58 160882.14 3635.97 o -3 5 1 93977.14 99566.72 2351.26 o -1 5 1 107619.62 111536.55 2946.22 o 1 5 1 190874.98 188342.91 4220.08 o 3 5 1 172011.75 177164.64 5538.21 o 5 5 1 348649.31 359994.19 8080.37 o 7 5 1 1264.82 1925.40 139.90 o 9 5 1 78124.68 76093.10 1538.30 o 11 5 1 31090.86 30490.18 677.06 o 13 5 1 23287.80 22970.00 830.97 o 15 5 1 4134.32 4552.78 435.19 o 17 5 1 17791.72 18399.19 1441.32 o 19 5 1 19354.44 20455.06 830.42 o -18 6 1 2766.09 3163.10 344.72 o -16 6 1 9577.02 9842.37 507.63 o -14 6 1 440.46 290.72 197.77 o -12 6 1 39669.43 37854.12 2173.55 o -10 6 1 2559.61 2731.87 160.30 o -8 6 1 20060.16 20662.73 738.62 o -6 6 1 17251.78 19061.98 529.46 o -4 6 1 119429.72 122190.98 4804.69 o -2 6 1 110704.79 114753.64 2240.79 o 0 6 1 134434.84 138313.31 2694.03 o 2 6 1 6284.57 6840.02 189.47 o 4 6 1 195476.98 206469.97 4647.87 o 6 6 1 3842.52 5286.23 346.93 o 8 6 1 55331.70 54187.64 1635.32 o 10 6 1 1410.72 1790.05 122.64 o 12 6 1 76652.45 73209.23 2156.43 o 14 6 1 3077.84 3168.83 357.31 o 16 6 1 6344.70 6958.83 424.19 o 18 6 1 4681.42 4484.85 394.30 o -19 7 1 10731.29 11378.49 1011.54 o -17 7 1 12766.23 13590.65 616.42 o -15 7 1 19873.07 21146.00 789.32 o -13 7 1 347.93 408.91 201.89 o -11 7 1 112983.58 103748.17 2976.24 o -9 7 1 35800.65 34241.63 798.96 o -7 7 1 91244.49 93864.06 2159.22 o -5 7 1 10100.11 9977.09 285.10 o -3 7 1 24063.97 25794.41 617.52 o -1 7 1 147648.64 152896.33 2978.56 o 1 7 1 24089.18 24541.37 580.05 o 3 7 1 4268.67 4547.02 227.10 o 5 7 1 58834.87 58648.28 1362.00 o 7 7 1 18330.94 20260.68 638.82 o 9 7 1 84848.64 81009.22 2157.07 o 11 7 1 11805.12 12326.31 334.90 o 13 7 1 14726.30 15359.78 598.26 o 15 7 1 7693.53 7753.17 435.85 o 17 7 1 36636.68 37275.39 1253.90 o 19 7 1 2838.01 2804.47 463.45 o -18 8 1 6103.55 7307.32 465.23 o -16 8 1 24202.84 23353.93 866.34 o -14 8 1 6544.51 6402.55 607.97 o -12 8 1 57339.54 52012.73 1584.35 o -10 8 1 1048.85 1013.67 123.09 o -8 8 1 131277.77 129783.91 2970.77 o -6 8 1 2693.15 2633.54 130.75 o -4 8 1 121271.05 138508.45 3137.91 o -2 8 1 56907.50 65039.10 1291.22 o 0 8 1 295295.94 312994.63 6073.64 o 2 8 1 16320.39 16840.59 417.15 o 4 8 1 78204.26 79432.66 1819.96 o 6 8 1 11080.83 12672.85 354.70 o 8 8 1 80157.70 85798.71 1990.90 o 10 8 1 4947.99 5168.88 197.81 o 12 8 1 61827.72 56327.73 1693.80 o 14 8 1 2247.38 2465.24 262.05 o 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