#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013937.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_2013937_Fobs loop_ _publ_author_name 'Hemamalini, Madhukar' 'Muthiah, Packianathan Thomas' 'Bocelli, Gabriele' 'Cantoni, Andrea' _publ_section_title ; Hydrogen-bonded supramolecular motifs in 4,4'-bipyridinium 8-hydroxy-7-iodoquinoline-5-sulfonate dihydrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o284 _journal_page_last o286 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.010 _cell_angle_gamma 90.000 _cell_length_a 9.6570 _cell_length_b 15.2130 _cell_length_c 14.6790 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7823 _[local]_cod_data_source_file de1227Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BHARA4 P 21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.82 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1642.44 1759.51 36.63 o 3 0 0 2635.01 3757.88 64.18 o 4 0 0 4437.18 5584.12 88.86 o 5 0 0 25070.30 33304.20 244.92 o 6 0 0 14531.35 17476.52 203.60 o 7 0 0 2508.63 2804.48 98.49 o 8 0 0 173.98 200.81 56.77 o 9 0 0 170.76 92.36 63.86 o 10 0 0 2305.59 1987.15 126.36 o 11 0 0 2105.62 2139.71 138.70 o 2 1 0 26615.60 36282.80 3135.43 o 3 1 0 11651.96 14453.37 1165.32 o 4 1 0 101.28 108.33 34.91 o 5 1 0 99.62 86.21 23.53 o 6 1 0 48.94 52.29 30.03 o 7 1 0 1981.15 2172.04 119.31 o 8 1 0 4287.83 4791.39 201.92 o 9 1 0 249.44 274.67 49.41 o 10 1 0 1121.86 1067.14 99.13 o 11 1 0 1.05 61.86 56.07 o 1 2 0 1872.91 2107.45 116.29 o 2 2 0 1248.02 1606.90 184.25 o 3 2 0 7293.72 9723.86 953.05 o 4 2 0 5786.98 7990.65 848.42 o 5 2 0 1789.25 2305.01 224.86 o 6 2 0 1218.16 1329.52 65.49 o 7 2 0 365.14 494.67 44.49 o 8 2 0 14.57 48.39 37.69 o 9 2 0 624.78 563.73 52.95 o 10 2 0 11.73 54.20 48.31 o 11 2 0 315.13 334.84 63.39 o 1 3 0 9746.78 10479.36 409.82 o 2 3 0 6636.76 7480.85 619.19 o 3 3 0 19278.41 24559.52 2732.74 o 4 3 0 15338.13 19282.74 1939.10 o 5 3 0 188.99 154.09 24.81 o 6 3 0 158.03 198.44 30.31 o 7 3 0 5600.33 6214.84 363.84 o 8 3 0 1776.89 1606.74 138.34 o 9 3 0 2373.79 2413.09 128.31 o 10 3 0 1273.36 1311.49 110.44 o 11 3 0 106.13 40.96 61.35 o 0 4 0 1143.68 835.01 31.93 o 1 4 0 20267.92 19813.23 385.10 o 2 4 0 16167.22 18243.30 1054.88 o 3 4 0 107.99 115.64 18.28 o 4 4 0 6684.71 8732.49 1022.28 o 5 4 0 6095.24 7073.87 925.78 o 6 4 0 8280.07 9670.13 974.19 o 7 4 0 2059.45 2459.24 283.90 o 8 4 0 3710.99 3977.93 303.60 o 9 4 0 952.23 854.26 61.11 o 10 4 0 929.24 747.08 68.34 o 11 4 0 519.42 392.23 66.48 o 1 5 0 728.08 744.00 25.14 o 2 5 0 4822.49 5369.03 228.44 o 3 5 0 10923.65 12479.48 844.88 o 4 5 0 3629.61 4130.80 439.56 o 5 5 0 356.78 441.84 32.04 o 6 5 0 184.34 202.07 33.87 o 7 5 0 444.06 574.01 54.30 o 8 5 0 2287.69 2413.32 187.55 o 9 5 0 2031.63 2161.91 107.05 o 10 5 0 182.74 78.06 101.80 o 11 5 0 280.98 239.00 64.94 o 0 6 0 943.05 1137.73 43.31 o 1 6 0 350.62 347.55 21.83 o 2 6 0 3132.52 3257.73 156.10 o 3 6 0 2202.73 2691.65 151.88 o 4 6 0 196.17 205.89 26.07 o 5 6 0 5.26 27.93 30.67 o 6 6 0 478.47 598.18 44.17 o 7 6 0 560.96 593.55 49.18 o 8 6 0 6.94 41.59 39.63 o 9 6 0 88.82 34.84 76.76 o 10 6 0 318.60 264.74 58.53 o 11 6 0 3.35 6.24 66.68 o 1 7 0 131.05 123.54 19.99 o 2 7 0 14342.27 15747.03 204.43 o 3 7 0 16818.34 18175.92 600.56 o 4 7 0 7046.66 7832.00 443.94 o 5 7 0 847.78 854.21 86.87 o 6 7 0 0.31 -32.72 35.39 o 7 7 0 961.81 972.71 55.64 o 8 7 0 3906.40 4245.40 310.73 o 9 7 0 2981.73 2999.96 183.85 o 10 7 0 590.97 504.36 85.36 o 11 7 0 144.66 186.92 63.73 o 0 8 0 32739.66 34598.23 247.63 o 1 8 0 5770.09 5617.71 141.65 o 2 8 0 3245.52 3488.70 115.25 o 3 8 0 905.25 905.62 66.25 o 4 8 0 3599.45 3902.88 164.18 o 5 8 0 10096.12 11312.84 714.97 o 6 8 0 4243.27 4852.18 376.30 o 7 8 0 664.42 690.63 51.27 o 8 8 0 741.35 758.39 64.45 o 9 8 0 29.85 20.04 68.75 o 10 8 0 835.07 732.60 72.56 o 1 9 0 1001.52 905.25 37.66 o 2 9 0 1491.95 1695.20 49.09 o 3 9 0 1252.61 1369.91 61.23 o 4 9 0 1702.62 1810.49 84.08 o 5 9 0 526.37 629.54 45.92 o 6 9 0 878.88 891.79 53.68 o 7 9 0 536.84 637.86 53.23 o 8 9 0 129.97 96.65 47.36 o 9 9 0 36.49 61.27 55.13 o 10 9 0 462.90 390.43 68.63 o 0 10 0 9576.00 9743.46 156.78 o 1 10 0 843.29 894.97 41.04 o 2 10 0 9.57 18.23 32.57 o 3 10 0 4.98 4.06 29.60 o 4 10 0 1303.83 1348.58 55.50 o 5 10 0 13.15 37.79 33.21 o 6 10 0 2138.07 2221.05 160.88 o 7 10 0 881.54 865.71 63.61 o 8 10 0 94.01 82.90 47.26 o 9 10 0 64.92 86.56 52.07 o 10 10 0 345.52 323.98 67.84 o 1 11 0 5686.76 5930.66 95.25 o 2 11 0 6496.61 7054.13 105.25 o 3 11 0 3257.50 3416.62 80.11 o 4 11 0 3238.78 3620.61 95.75 o 5 11 0 408.87 386.51 44.38 o 6 11 0 11.16 18.71 43.21 o 7 11 0 3260.19 3474.67 104.27 o 8 11 0 735.39 744.40 66.11 o 9 11 0 705.03 672.65 71.94 o 0 12 0 17494.93 18433.98 252.09 o 1 12 0 5752.43 6218.89 103.44 o 2 12 0 82.95 46.51 34.55 o 3 12 0 142.85 128.53 36.14 o 4 12 0 227.02 285.03 42.34 o 5 12 0 3450.83 3906.45 99.40 o 6 12 0 2818.76 3019.36 96.46 o 7 12 0 906.37 945.19 103.27 o 8 12 0 299.38 307.55 60.82 o 9 12 0 162.68 60.50 66.23 o 1 13 0 519.00 547.10 45.05 o 2 13 0 1242.92 1218.66 58.67 o 3 13 0 151.17 227.10 43.93 o 4 13 0 1.74 33.26 39.08 o 5 13 0 1.13 14.48 42.84 o 6 13 0 535.66 533.01 56.21 o 7 13 0 21.64 85.91 51.24 o 8 13 0 293.54 318.14 63.21 o 0 14 0 250.90 386.25 68.48 o 1 14 0 681.96 707.75 52.75 o 2 14 0 263.13 249.68 42.28 o 3 14 0 57.04 16.55 44.24 o 4 14 0 910.15 934.95 62.55 o 5 14 0 914.68 1027.65 69.98 o 6 14 0 1219.16 1364.26 81.09 o 7 14 0 234.88 259.45 54.51 o 8 14 0 5.65 19.77 62.94 o 1 15 0 646.13 607.19 53.50 o 2 15 0 1418.01 1604.58 73.35 o 3 15 0 4850.64 5337.20 125.33 o 4 15 0 1714.63 1827.20 82.88 o 5 15 0 322.06 269.46 52.43 o 6 15 0 31.87 68.44 53.16 o 7 15 0 327.11 311.34 66.04 o 0 16 0 19.57 69.83 66.72 o 1 16 0 1382.38 1493.31 76.25 o 2 16 0 844.04 886.92 64.28 o 3 16 0 2.80 -0.45 48.23 o 4 16 0 719.82 756.19 67.29 o 5 16 0 335.70 369.35 61.46 o 6 16 0 176.62 100.55 63.51 o 1 17 0 153.63 124.24 53.11 o 2 17 0 29.63 -9.27 53.19 o 3 17 0 6.33 64.14 53.20 o 4 17 0 87.01 98.02 61.68 o 5 17 0 21.20 55.28 56.24 o 0 18 0 138.15 72.70 76.76 o 1 18 0 434.96 606.50 64.07 o 2 18 0 720.24 825.55 112.07 o 3 18 0 83.40 8.82 62.91 o 4 18 0 749.63 916.84 78.40 o 1 19 0 233.48 188.29 68.55 o 2 19 0 979.83 1312.75 91.45 o -12 1 1 0.67 11.62 98.81 o -11 1 1 202.71 237.20 86.55 o -10 1 1 75.72 80.02 71.58 o -9 1 1 2829.54 2836.89 127.40 o -8 1 1 3380.16 3614.01 127.72 o -7 1 1 1248.96 1394.68 78.67 o -6 1 1 184.52 194.76 43.63 o -5 1 1 2251.59 2670.23 75.80 o -4 1 1 2260.07 2271.88 61.15 o -3 1 1 19485.02 21938.35 146.90 o -2 1 1 19835.53 21314.90 117.76 o 1 1 1 1217.02 1563.95 28.66 o 2 1 1 9718.96 15044.75 107.01 o 3 1 1 36200.11 55357.52 245.08 o 4 1 1 2912.77 3846.74 78.35 o 5 1 1 2464.68 3107.44 82.81 o 6 1 1 2698.03 3555.96 98.57 o 7 1 1 844.26 948.79 70.39 o 8 1 1 3715.17 4181.00 137.11 o 9 1 1 3329.46 3288.11 137.91 o 10 1 1 689.83 562.06 85.59 o 11 1 1 467.15 348.19 93.64 o -11 2 1 1142.96 920.68 113.86 o -10 2 1 1758.43 1518.41 117.28 o -9 2 1 99.73 144.12 63.30 o -8 2 1 109.79 0.56 62.19 o -7 2 1 5684.53 6320.31 144.91 o -6 2 1 10766.04 12391.80 173.50 o -5 2 1 4961.77 5174.14 102.24 o -4 2 1 16350.89 19823.32 167.37 o -3 2 1 1327.43 1416.41 46.26 o -2 2 1 3708.27 3302.12 52.95 o -1 2 1 14760.73 13400.30 82.57 o 0 2 1 9475.60 8067.16 59.80 o 1 2 1 27546.78 41817.64 154.15 o 2 2 1 20397.31 32033.34 163.23 o 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1 1513.29 1517.77 59.16 o 2 8 1 798.70 951.33 53.67 o 3 8 1 128.07 115.06 34.64 o 4 8 1 1681.84 1961.11 79.15 o 5 8 1 1243.71 1403.12 77.63 o 6 8 1 2141.66 2729.31 108.92 o 7 8 1 674.18 870.60 78.03 o 8 8 1 22.00 19.27 65.29 o 9 8 1 2.73 14.33 66.33 o 10 8 1 27.32 -26.51 79.70 o -10 9 1 85.80 6.21 90.13 o -9 9 1 2252.57 2134.45 134.72 o -8 9 1 2003.87 1996.23 117.76 o -7 9 1 4392.21 4411.11 150.89 o -6 9 1 2499.20 2615.93 113.54 o -5 9 1 1903.29 1724.23 88.06 o -4 9 1 2308.45 2377.70 91.01 o -3 9 1 6704.65 6739.13 134.16 o -2 9 1 10351.28 10067.76 152.48 o -1 9 1 3461.77 3531.20 91.57 o 0 9 1 1757.58 1548.90 64.10 o 1 9 1 1947.43 2071.31 72.78 o 2 9 1 7334.88 7643.01 135.68 o 3 9 1 9677.79 10740.97 169.76 o 4 9 1 5545.76 6242.04 140.93 o 5 9 1 2925.77 3342.25 112.91 o 6 9 1 221.52 162.83 58.12 o 7 9 1 79.55 126.28 54.94 o 8 9 1 2070.94 2081.50 122.06 o 9 9 1 1670.21 1605.76 121.98 o 10 9 1 711.07 688.98 105.42 o -10 10 1 455.43 382.03 100.25 o -9 10 1 591.48 565.64 96.03 o -8 10 1 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