#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229448.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_2229448_Fobs loop_ _publ_author_name 'Bouacida, Sofiane' 'Belhouas, Ratiba' 'Fantazi, Boubakeur' 'Boudaren, Chaouki' 'Roisnel, Thierry' _publ_section_title ; Bis(cytosinium) aquapentachloridoindate(III) ; _journal_coeditor_code LH5204 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m317 _journal_page_last m318 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.608 _cell_angle_beta 97.998 _cell_angle_gamma 98.121 _cell_length_a 6.8630 _cell_length_b 10.4871 _cell_length_c 12.7649 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file lh5204Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cyto in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.07 _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 16329.62 16512.83 145.85 o 2 0 0 519.38 484.57 7.01 o 3 0 0 2028.68 2144.81 24.32 o 4 0 0 2697.56 3011.83 51.13 o 5 0 0 66.57 79.61 4.91 o 6 0 0 751.61 707.88 17.18 o 7 0 0 194.16 177.47 27.22 o 8 0 0 350.07 360.44 26.18 o -8 1 0 358.94 379.26 26.72 o -7 1 0 1495.15 1473.93 30.83 o -6 1 0 1040.37 1030.86 20.81 o -5 1 0 78.19 72.39 4.94 o -4 1 0 624.33 561.41 11.45 o -3 1 0 251.15 276.74 7.24 o -2 1 0 98.57 102.11 3.06 o -1 1 0 6778.63 6604.55 61.84 o 1 1 0 4857.95 4945.16 47.15 o 2 1 0 28.67 26.42 1.82 o 3 1 0 2888.40 2993.67 32.20 o 4 1 0 5429.57 5795.09 63.84 o 5 1 0 560.85 545.30 13.82 o 6 1 0 118.41 132.74 13.60 o 7 1 0 459.65 424.79 26.28 o 8 1 0 353.06 400.02 28.27 o -8 2 0 184.67 158.07 9.18 o -7 2 0 1221.95 1218.97 28.50 o -6 2 0 1690.74 1673.36 27.33 o -5 2 0 882.31 891.44 16.94 o -4 2 0 2505.54 2574.41 42.09 o -3 2 0 657.28 670.36 14.74 o -2 2 0 149.19 145.97 4.78 o -1 2 0 34.39 23.86 1.88 o 0 2 0 4572.01 4526.35 39.18 o 1 2 0 8892.14 8858.88 81.36 o 2 2 0 4374.05 4331.78 45.71 o 3 2 0 9252.43 9202.42 95.25 o 4 2 0 2283.66 2285.74 37.09 o 5 2 0 60.78 62.26 7.38 o 6 2 0 429.23 385.82 23.19 o 7 2 0 303.82 303.43 23.43 o 8 2 0 48.64 41.55 15.26 o -8 3 0 5.05 0.27 3.84 o -7 3 0 48.84 47.13 7.44 o -6 3 0 3027.69 3075.98 43.35 o -5 3 0 3509.08 3555.94 46.95 o -4 3 0 7238.37 7146.21 74.29 o -3 3 0 4612.58 4432.51 53.80 o -2 3 0 2.06 4.21 1.33 o -1 3 0 209.88 211.81 8.02 o 0 3 0 1.04 -0.14 1.17 o 1 3 0 4500.93 4526.44 45.91 o 2 3 0 4628.06 4805.76 51.09 o 3 3 0 5572.52 5671.96 80.09 o 4 3 0 999.28 1047.03 22.41 o 5 3 0 82.72 90.96 8.93 o 6 3 0 177.58 157.14 28.43 o 7 3 0 1506.04 1550.83 53.16 o 8 3 0 687.75 657.39 36.24 o -8 4 0 321.97 321.73 52.04 o -7 4 0 11.39 5.91 6.75 o -6 4 0 276.62 286.81 15.51 o -5 4 0 1294.61 1276.67 24.65 o -4 4 0 7080.68 7140.68 79.70 o -3 4 0 5622.45 5594.72 59.23 o -2 4 0 2438.16 2551.80 38.13 o -1 4 0 572.06 569.20 10.76 o 0 4 0 1778.37 1833.37 22.17 o 1 4 0 635.07 710.15 11.26 o 2 4 0 225.93 218.04 6.49 o 3 4 0 1315.96 1344.25 27.80 o 4 4 0 916.51 947.23 27.00 o 5 4 0 225.72 222.48 16.21 o 6 4 0 725.46 722.23 29.30 o 7 4 0 1693.55 1699.27 57.29 o -8 5 0 20.21 20.78 9.57 o -7 5 0 0.91 9.62 10.24 o -6 5 0 875.62 833.09 30.03 o -5 5 0 1982.40 1968.83 30.39 o -4 5 0 345.64 355.73 11.88 o -3 5 0 8557.13 8487.89 83.78 o -1 5 0 2530.99 2492.31 29.44 o 0 5 0 6592.16 6558.98 70.98 o 1 5 0 3105.11 3493.13 40.96 o 2 5 0 45.26 54.05 3.55 o 3 5 0 18.83 10.96 3.50 o 4 5 0 1758.99 1775.38 44.79 o 5 5 0 1303.44 1295.67 72.02 o 6 5 0 226.27 232.88 18.75 o 7 5 0 857.89 821.09 38.44 o -8 6 0 21.67 13.30 9.18 o -7 6 0 826.84 828.26 56.74 o -6 6 0 883.20 881.41 30.89 o -5 6 0 514.15 491.07 21.86 o -4 6 0 575.54 529.11 14.35 o -3 6 0 9099.11 8834.91 94.70 o -2 6 0 11406.50 10715.08 140.68 o -1 6 0 1764.34 1839.33 26.10 o 0 6 0 19.85 15.56 3.73 o 1 6 0 240.74 283.19 10.68 o 2 6 0 109.92 116.02 11.94 o 3 6 0 2336.73 2328.93 52.83 o 4 6 0 1271.39 1221.66 36.56 o 5 6 0 92.48 77.54 14.31 o 6 6 0 293.50 284.21 23.23 o 7 6 0 387.04 444.27 63.00 o -8 7 0 136.22 162.10 23.19 o -7 7 0 678.59 596.83 38.55 o -6 7 0 814.27 819.83 54.21 o -5 7 0 218.00 208.29 16.46 o -4 7 0 111.13 121.93 8.39 o -3 7 0 1824.03 1820.57 28.50 o -2 7 0 4495.36 4491.24 55.33 o -1 7 0 1091.08 1126.61 24.41 o 0 7 0 735.59 764.06 17.02 o 1 7 0 1477.60 1517.23 26.00 o 2 7 0 1760.65 1867.78 27.68 o 3 7 0 3447.39 3436.18 73.21 o 4 7 0 757.15 802.16 30.01 o 5 7 0 44.93 46.18 10.55 o 6 7 0 225.22 193.13 21.16 o -7 8 0 697.42 651.53 41.96 o -6 8 0 928.40 918.14 36.94 o -5 8 0 113.12 127.98 19.49 o -4 8 0 358.01 384.29 17.38 o -3 8 0 231.01 234.53 13.14 o -2 8 0 168.05 163.33 9.67 o -1 8 0 85.12 78.49 6.54 o 0 8 0 1847.85 1820.08 31.57 o 1 8 0 2293.61 2356.37 43.22 o 2 8 0 1221.34 1245.70 25.37 o 3 8 0 961.44 914.19 27.95 o 4 8 0 951.38 974.59 34.90 o 5 8 0 34.28 26.26 9.84 o -7 9 0 1239.21 1300.10 61.79 o -6 9 0 1387.15 1339.64 47.64 o -5 9 0 221.07 222.27 15.52 o -4 9 0 333.24 344.91 17.55 o -3 9 0 1108.55 1096.43 25.74 o -2 9 0 19.50 22.45 4.77 o -1 9 0 169.56 157.02 9.61 o 0 9 0 628.62 660.69 17.27 o 1 9 0 600.13 638.51 18.66 o 2 9 0 7.75 7.69 4.12 o 3 9 0 47.71 59.76 11.78 o 4 9 0 1286.43 1228.05 38.87 o 5 9 0 1890.56 1931.77 53.55 o -6 10 0 1068.77 1121.54 44.63 o -5 10 0 312.40 255.14 17.04 o -4 10 0 273.74 245.80 16.13 o -3 10 0 996.64 994.35 29.27 o -2 10 0 792.16 838.05 28.73 o -1 10 0 2.02 10.24 5.22 o 0 10 0 23.75 26.97 5.26 o 1 10 0 33.17 39.32 5.20 o 2 10 0 46.07 47.23 13.82 o 3 10 0 90.15 95.47 15.58 o 4 10 0 1139.79 1146.61 46.45 o -6 11 0 65.46 67.28 18.09 o -5 11 0 305.71 331.55 23.07 o -4 11 0 609.93 606.64 23.73 o -3 11 0 1645.87 1650.36 50.24 o -2 11 0 1466.05 1468.06 51.92 o -1 11 0 379.09 378.58 31.03 o 0 11 0 399.80 397.57 19.03 o 1 11 0 59.33 49.39 5.64 o 2 11 0 5.44 6.52 8.87 o 3 11 0 25.48 4.95 8.02 o -5 12 0 897.61 948.60 35.31 o -4 12 0 521.06 534.99 43.85 o -3 12 0 88.46 60.20 12.61 o -2 12 0 5.26 9.69 7.17 o -1 12 0 263.02 257.83 49.44 o 0 12 0 1381.54 1411.54 38.25 o 1 12 0 976.04 945.38 29.46 o 2 12 0 352.39 351.33 36.14 o -3 13 0 3.99 13.33 10.47 o -2 13 0 26.31 22.00 9.09 o -1 13 0 296.06 307.08 22.05 o 0 -13 1 29.62 50.75 26.69 o 1 -13 1 4.39 -1.45 5.75 o 2 -13 1 88.69 88.08 15.05 o 3 -13 1 768.54 870.59 69.41 o -2 -12 1 1477.00 1565.88 57.34 o -1 -12 1 892.52 913.39 25.71 o 0 -12 1 15.75 10.72 6.49 o 1 -12 1 39.96 50.16 26.10 o 2 -12 1 34.77 44.72 10.88 o 3 -12 1 294.07 252.98 22.49 o 4 -12 1 374.92 386.75 26.48 o 5 -12 1 460.44 464.85 39.55 o -3 -11 1 862.36 929.98 41.76 o -2 -11 1 705.95 730.85 20.19 o -1 -11 1 908.67 937.84 33.20 o 0 -11 1 578.00 618.19 34.49 o 1 -11 1 241.07 234.73 19.11 o 2 -11 1 214.74 206.60 16.86 o 3 -11 1 8.88 14.17 6.65 o 4 -11 1 120.27 93.37 15.06 o 5 -11 1 116.51 62.10 15.60 o 6 -11 1 516.24 480.61 31.11 o -4 -10 1 96.59 59.13 13.67 o -3 -10 1 204.17 173.53 19.62 o -2 -10 1 171.37 135.74 9.77 o -1 -10 1 1313.60 1357.85 34.64 o 0 -10 1 4988.87 5178.56 95.17 o 1 -10 1 863.23 901.45 29.69 o 2 -10 1 290.18 302.92 15.76 o 3 -10 1 108.09 101.30 9.17 o 4 -10 1 190.40 182.67 14.17 o 5 -10 1 17.34 9.99 5.63 o 6 -10 1 32.35 30.58 9.64 o -5 -9 1 0.27 3.31 8.00 o -4 -9 1 93.44 89.85 12.53 o -3 -9 1 130.34 124.56 15.86 o -2 -9 1 111.61 102.25 10.89 o -1 -9 1 3555.83 3575.68 87.62 o 0 -9 1 6123.27 6141.39 83.20 o 1 -9 1 7383.56 7266.26 102.55 o 2 -9 1 1056.03 985.01 26.89 o 3 -9 1 11.32 8.88 4.53 o 4 -9 1 1.62 13.15 5.22 o 5 -9 1 92.76 111.00 11.70 o 6 -9 1 289.60 301.13 22.96 o 7 -9 1 4.70 10.90 17.68 o -6 -8 1 294.36 321.19 26.95 o -5 -8 1 627.10 576.56 31.95 o -4 -8 1 352.05 324.09 23.80 o -3 -8 1 7.46 9.12 3.82 o -2 -8 1 211.74 200.46 9.33 o -1 -8 1 538.17 570.77 15.24 o 0 -8 1 3179.89 3184.84 48.07 o 1 -8 1 374.01 377.16 11.04 o 2 -8 1 72.06 77.76 5.92 o 3 -8 1 2853.60 2800.56 45.54 o 4 -8 1 541.00 548.95 19.71 o 5 -8 1 1732.81 1639.90 41.25 o 6 -8 1 427.39 484.39 33.39 o 7 -8 1 77.84 91.59 18.04 o -6 -7 1 445.24 411.77 28.61 o -5 -7 1 1040.04 988.63 49.82 o -4 -7 1 2304.73 2247.68 86.39 o -3 -7 1 702.13 716.34 16.61 o -2 -7 1 73.93 74.25 5.31 o -1 -7 1 66.24 60.54 5.36 o 0 -7 1 593.32 597.50 13.48 o 1 -7 1 1247.52 1241.93 20.90 o 2 -7 1 3161.90 3089.52 40.98 o 3 -7 1 4640.90 4648.24 55.26 o 4 -7 1 1712.02 1718.94 26.37 o 5 -7 1 7.81 10.35 4.56 o 6 -7 1 272.26 302.73 20.85 o 7 -7 1 601.80 580.75 37.17 o 8 -7 1 573.68 409.06 50.68 o -7 -6 1 7.05 -1.45 7.60 o -6 -6 1 585.57 599.69 32.19 o -5 -6 1 2890.23 2908.47 68.26 o -4 -6 1 6966.07 6992.11 150.63 o -3 -6 1 2754.70 2765.55 51.22 o -2 -6 1 43.76 56.99 4.82 o -1 -6 1 88.52 88.32 7.55 o 0 -6 1 6.06 0.61 1.78 o 1 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