#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:59 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017125.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_2017125_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'H\%akansson, Mikael' _publ_section_title ; Dipyridinium dichromate: an achiral compound forming chiral crystals ; _journal_coeditor_code SU3032 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m182 _journal_page_last m184 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.2797 _cell_length_b 12.7407 _cell_length_c 13.3712 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file su3032Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title I _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.93 _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, z+1/2' 'x+1/2, -y+1/2, -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 3 1 0 6971.84 6842.92 102.50 o 4 1 0 932.75 955.85 20.33 o 0 2 0 1606.65 1475.03 19.85 o 1 2 0 2905.91 2900.99 25.74 o 2 2 0 1241.78 1249.09 26.10 o 4 2 0 1013.30 1016.41 15.85 o 5 2 0 6517.86 6921.90 110.49 o 6 2 0 1388.90 1431.28 21.54 o 1 3 0 481.80 460.65 10.42 o 2 3 0 27081.74 22964.78 172.02 o 3 3 0 4262.35 4210.65 52.51 o 4 3 0 1540.99 1437.07 20.44 o 5 3 0 4689.64 4939.66 117.67 o 6 3 0 6230.97 6607.71 190.56 o 7 3 0 949.05 881.19 24.99 o 1 4 0 308.66 274.12 7.16 o 2 4 0 78.78 87.14 5.18 o 3 4 0 2069.01 1787.25 28.90 o 4 4 0 5621.81 4767.96 49.15 o 5 4 0 261.21 266.28 7.68 o 6 4 0 51.88 51.21 10.36 o 7 4 0 239.45 257.83 12.15 o 8 4 0 1531.59 1818.57 67.34 o 1 5 0 570.41 391.74 38.40 o 2 5 0 1503.41 1513.70 19.55 o 3 5 0 10449.13 9620.90 96.61 o 4 5 0 46.13 58.76 6.76 o 5 5 0 4011.47 4012.39 105.09 o 6 5 0 213.71 207.05 7.36 o 7 5 0 597.99 620.96 15.43 o 8 5 0 268.02 293.41 23.04 o 0 6 0 29.81 157.86 61.33 o 1 6 0 70.35 57.76 8.20 o 2 6 0 3.84 16.52 10.37 o 3 6 0 6919.53 6699.83 59.57 o 4 6 0 3964.13 4030.55 32.91 o 5 6 0 1588.65 1680.34 18.73 o 6 6 0 480.48 574.62 12.82 o 7 6 0 754.01 800.59 42.52 o 8 6 0 1278.37 1311.68 23.56 o 9 6 0 985.27 1035.10 20.95 o 1 7 0 2472.52 2541.29 25.73 o 2 7 0 5071.28 4758.65 104.60 o 3 7 0 493.83 528.68 13.47 o 4 7 0 10.02 7.62 10.23 o 5 7 0 778.34 802.14 14.10 o 6 7 0 2117.93 2186.64 42.37 o 7 7 0 104.64 120.82 5.74 o 8 7 0 448.26 515.11 26.82 o 0 8 0 6242.81 6363.09 59.61 o 1 8 0 4.66 13.52 10.95 o 2 8 0 111.50 113.39 10.06 o 3 8 0 2680.89 2559.61 33.51 o 4 8 0 239.19 215.20 16.04 o 5 8 0 581.79 576.82 13.97 o 6 8 0 119.92 125.89 10.33 o 7 8 0 233.01 246.92 14.89 o 8 8 0 64.15 61.70 22.31 o 1 9 0 2864.49 2803.43 40.75 o 2 9 0 586.78 591.67 17.79 o 3 9 0 428.99 435.10 16.22 o 4 9 0 449.23 477.54 31.94 o 5 9 0 28.00 34.19 9.10 o 6 9 0 54.58 55.48 8.67 o 7 9 0 12.44 25.81 7.17 o 8 9 0 1403.79 1157.26 90.67 o 0 10 0 708.71 665.65 26.61 o 1 10 0 113.58 98.55 15.76 o 2 10 0 212.13 205.48 14.60 o 3 10 0 5.91 39.59 16.19 o 4 10 0 323.84 320.78 15.58 o 5 10 0 21.31 34.35 13.23 o 6 10 0 583.57 656.28 31.84 o 7 10 0 1.48 19.76 16.17 o 1 11 0 401.64 398.31 18.92 o 2 11 0 37.39 74.66 17.06 o 3 11 0 180.51 215.26 14.83 o 4 11 0 12.72 19.62 12.92 o 5 11 0 42.96 61.38 11.42 o 6 11 0 866.50 811.48 22.73 o 7 11 0 185.53 163.16 18.19 o 0 12 0 4.90 -25.56 34.43 o 1 12 0 0.37 40.46 16.46 o 2 12 0 0.15 24.42 17.21 o 3 12 0 104.01 117.38 14.12 o 4 12 0 0.01 3.10 14.08 o 5 12 0 50.78 73.02 12.06 o 6 12 0 737.78 659.37 23.16 o 1 13 0 36.78 35.62 18.32 o 2 13 0 49.92 70.46 20.09 o 3 13 0 98.86 91.84 14.60 o 4 13 0 272.51 251.63 19.42 o 5 13 0 656.38 539.99 24.24 o 0 14 0 1683.81 1801.34 44.50 o 1 14 0 63.76 100.74 16.82 o 2 14 0 244.45 240.72 19.78 o 3 14 0 484.09 455.46 34.30 o 4 14 0 228.66 230.32 26.79 o 1 15 0 1313.75 1227.92 34.31 o 2 15 0 267.15 249.88 26.65 o 2 0 1 79.79 83.58 2.36 o 3 0 1 390.38 355.43 3.51 o -5 1 1 178.27 200.90 8.98 o -4 1 1 348.12 384.32 10.58 o -3 1 1 222.58 280.71 3.97 o -2 1 1 169.83 152.79 3.08 o -1 1 1 177.89 172.92 2.53 o 0 1 1 27.46 30.31 2.19 o 1 1 1 162.89 158.42 3.26 o 2 1 1 179.40 159.41 3.49 o 3 1 1 237.75 292.56 11.32 o 4 1 1 358.90 330.15 5.73 o 5 1 1 194.76 210.03 7.53 o -6 2 1 1343.73 1346.85 23.57 o -5 2 1 977.35 1058.74 14.90 o -4 2 1 29.41 53.97 4.75 o -3 2 1 955.57 1132.56 22.02 o -2 2 1 800.97 817.14 8.86 o -1 2 1 839.84 812.28 20.52 o 0 2 1 92.04 98.13 3.78 o 1 2 1 786.89 768.00 17.03 o 2 2 1 793.11 823.10 15.24 o 3 2 1 1051.21 1199.70 24.37 o 4 2 1 33.06 53.39 6.47 o 5 2 1 1005.62 969.25 14.56 o 6 2 1 1327.17 1285.35 14.83 o 7 2 1 1353.60 1368.68 16.47 o -8 3 1 114.80 97.50 6.13 o -7 3 1 23.49 30.47 7.39 o -6 3 1 2986.78 3051.93 36.41 o -5 3 1 443.23 435.29 11.95 o -4 3 1 168.75 183.05 4.06 o -3 3 1 136.54 135.42 6.78 o -2 3 1 435.82 325.16 11.00 o -1 3 1 790.63 784.63 20.73 o 0 3 1 6.63 9.86 3.71 o 1 3 1 845.37 897.50 15.88 o 2 3 1 535.30 422.00 7.11 o 3 3 1 123.00 126.15 4.60 o 4 3 1 156.17 172.81 6.61 o 5 3 1 460.06 430.90 18.76 o 6 3 1 2971.30 2897.48 34.91 o 7 3 1 35.03 40.51 4.37 o 8 3 1 115.12 101.17 6.18 o -8 4 1 657.74 747.53 20.19 o -7 4 1 460.25 454.29 13.60 o -6 4 1 628.26 626.45 20.14 o -5 4 1 899.27 840.31 12.14 o -4 4 1 88.82 66.28 4.78 o -3 4 1 275.70 337.56 10.85 o -2 4 1 135.65 148.07 6.11 o -1 4 1 4924.97 4824.67 48.88 o 0 4 1 29561.37 27711.30 223.36 o 1 4 1 4965.60 4707.86 40.67 o 2 4 1 160.92 170.02 6.57 o 3 4 1 245.42 277.01 7.43 o 4 4 1 95.08 71.27 5.66 o 5 4 1 945.55 874.92 12.77 o 6 4 1 655.13 611.07 15.43 o 7 4 1 484.39 481.51 25.84 o 8 4 1 639.78 687.01 41.03 o -9 5 1 1064.12 907.91 22.75 o -8 5 1 932.50 982.31 72.71 o -7 5 1 1458.89 1573.89 45.54 o -6 5 1 91.52 92.77 4.04 o -5 5 1 6387.23 5995.22 83.18 o -4 5 1 1220.13 1198.09 16.60 o -3 5 1 1463.22 1345.00 21.99 o -2 5 1 685.43 701.83 18.90 o -1 5 1 1876.77 1607.24 18.42 o 0 5 1 18.75 14.57 4.28 o 1 5 1 1792.95 1504.66 17.57 o 2 5 1 686.42 671.77 10.79 o 3 5 1 1524.54 1458.32 16.57 o 4 5 1 1257.80 1288.38 20.67 o 5 5 1 6448.89 6193.41 74.61 o 6 5 1 91.34 85.23 6.58 o 7 5 1 1501.93 1566.19 24.22 o 8 5 1 926.44 945.90 19.27 o 9 5 1 1178.81 1174.36 26.18 o -9 6 1 26.61 31.63 11.98 o -8 6 1 788.31 833.99 42.30 o -7 6 1 1719.14 1914.55 31.67 o -6 6 1 676.88 710.31 26.65 o -5 6 1 633.53 639.54 27.04 o -4 6 1 4000.83 3855.82 80.54 o -3 6 1 5410.02 5076.67 65.06 o -2 6 1 1842.06 1803.04 20.69 o -1 6 1 1068.68 1008.91 16.98 o 0 6 1 6635.63 6190.60 46.12 o 1 6 1 984.86 901.95 13.54 o 2 6 1 1755.20 1758.15 32.81 o 3 6 1 5482.11 5152.71 51.20 o 4 6 1 3959.85 3904.85 40.58 o 5 6 1 676.35 683.52 12.62 o 6 6 1 696.20 688.33 20.81 o 7 6 1 1748.43 1796.97 49.98 o 8 6 1 779.04 801.72 21.36 o 9 6 1 17.35 22.76 9.17 o -8 7 1 801.17 806.85 23.64 o -7 7 1 336.70 367.50 12.97 o -6 7 1 1862.15 1898.99 25.62 o -5 7 1 30.16 39.11 6.23 o -4 7 1 2394.93 2184.91 66.09 o -3 7 1 297.61 298.82 10.38 o -2 7 1 17527.29 16446.55 204.65 o -1 7 1 2379.39 2390.23 34.00 o 0 7 1 18.63 27.84 6.46 o 1 7 1 2427.02 2489.73 51.29 o 2 7 1 17560.18 16478.24 225.06 o 3 7 1 295.63 301.09 11.78 o 4 7 1 2362.69 2310.05 69.32 o 5 7 1 29.08 34.52 6.93 o 6 7 1 1872.04 1841.79 24.59 o 7 7 1 373.46 423.79 14.00 o 8 7 1 764.79 815.46 24.57 o -8 8 1 165.00 170.03 17.63 o -7 8 1 1677.29 1726.62 42.76 o -6 8 1 1100.83 1133.88 19.23 o -5 8 1 1159.79 1199.17 17.76 o -4 8 1 2039.23 1995.29 58.58 o -3 8 1 8638.90 8447.06 59.48 o -2 8 1 269.99 272.71 11.15 o -1 8 1 4164.37 3889.83 39.32 o 0 8 1 7793.27 7277.26 116.65 o 1 8 1 4289.38 4042.93 45.41 o 2 8 1 300.67 306.07 12.14 o 3 8 1 8684.02 8273.44 54.12 o 4 8 1 2066.39 1975.62 25.54 o 5 8 1 1254.70 1319.65 23.33 o 6 8 1 1126.97 1155.22 20.19 o 7 8 1 1737.54 1745.45 26.04 o 8 8 1 152.82 138.35 15.79 o -8 9 1 441.27 352.52 11.04 o -7 9 1 319.77 336.49 16.49 o -6 9 1 568.83 582.84 15.29 o -5 9 1 5816.26 5774.40 124.64 o -4 9 1 960.54 989.08 36.39 o -3 9 1 2552.24 2440.92 28.41 o -2 9 1 1059.81 1039.58 19.48 o -1 9 1 4169.28 3994.56 107.91 o 0 9 1 106.99 116.90 10.77 o 1 9 1 4227.11 3950.43 38.65 o 2 9 1 1076.58 1048.08 20.75 o 3 9 1 2589.23 2544.94 34.15 o 4 9 1 947.77 980.70 19.84 o 5 9 1 5754.99 5827.93 92.28 o 6 9 1 496.10 535.56 15.73 o 7 9 1 357.81 374.33 15.77 o 8 9 1 450.62 435.66 22.38 o -7 10 1 721.15 716.75 33.31 o -6 10 1 585.27 612.02 18.10 o -5 10 1 311.38 338.06 32.19 o -4 10 1 6546.44 6552.09 65.30 o -3 10 1 857.11 916.98 19.92 o -2 10 1 848.11 838.84 27.47 o -1 10 1 754.69 766.85 22.06 o 0 10 1 6258.56 5868.65 110.40 o 1 10 1 729.70 721.22 18.53 o 2 10 1 823.47 826.28 20.71 o 3 10 1 889.21 954.52 27.53 o 4 10 1 6502.86 6503.65 52.11 o 5 10 1 332.64 336.15 37.39 o 6 10 1 617.64 614.04 17.65 o 7 10 1 714.64 694.76 57.80 o -7 11 1 373.87 336.40 28.47 o -6 11 1 2399.65 2467.90 33.72 o -5 11 1 45.14 68.08 11.86 o -4 11 1 315.46 323.58 18.38 o -3 11 1 576.65 595.75 26.40 o -2 11 1 5445.25 5431.16 77.19 o -1 11 1 3080.46 3091.52 36.51 o 0 11 1 76.86 97.53 12.61 o 1 11 1 3011.46 2940.72 64.59 o 2 11 1 5388.55 5576.51 130.61 o 3 11 1 577.18 567.15 21.14 o 4 11 1 328.69 313.05 16.12 o 5 11 1 24.51 43.47 11.74 o 6 11 1 2423.44 2428.91 57.22 o 7 11 1 401.40 370.35 21.35 o -6 12 1 641.31 603.90 39.32 o -5 12 1 1960.20 1961.89 31.66 o -4 12 1 4.17 18.29 13.17 o -3 12 1 2434.44 2472.73 35.21 o -2 12 1 239.01 250.65 18.33 o -1 12 1 1383.41 1368.42 28.60 o 0 12 1 1848.32 1891.12 43.22 o 1 12 1 1428.02 1471.86 26.31 o 2 12 1 259.92 282.28 23.83 o 3 12 1 2484.68 2567.90 65.72 o 4 12 1 7.16 25.92 13.90 o 5 12 1 2046.32 2056.11 34.19 o 6 12 1 622.42 589.68 28.52 o -5 13 1 1098.91 1000.17 44.06 o -4 13 1 324.76 336.03 18.99 o -3 13 1 337.09 373.79 28.12 o -2 13 1 1038.95 1081.39 26.61 o -1 13 1 2021.59 2006.70 52.01 o 0 13 1 137.03 146.17 21.93 o 1 13 1 2081.40 2066.36 30.49 o 2 13 1 1076.81 1116.26 29.98 o 3 13 1 302.01 311.58 25.47 o 4 13 1 273.37 278.65 20.31 o 5 13 1 1006.43 997.34 38.58 o -4 14 1 2008.84 2000.12 63.57 o -3 14 1 149.30 150.06 16.99 o -2 14 1 180.01 158.15 18.45 o -1 14 1 228.06 259.35 21.03 o 0 14 1 2592.16 2696.83 37.56 o 1 14 1 248.02 274.80 19.92 o 2 14 1 157.37 144.69 16.70 o 3 14 1 124.40 148.90 16.75 o 4 14 1 1989.13 1986.73 37.27 o -2 15 1 559.76 503.24 23.86 o -1 15 1 976.18 954.25 33.43 o 0 15 1 21.67 23.56 16.95 o 1 15 1 916.89 954.57 29.40 o 2 15 1 541.27 477.76 26.28 o 1 0 2 15508.49 15618.45 209.50 o 2 0 2 787.58 754.73 8.17 o 3 0 2 2172.50 2206.72 20.89 o 5 0 2 3901.64 3563.22 33.76 o -6 1 2 3618.38 3655.02 76.69 o -5 1 2 7163.28 7149.27 129.91 o -4 1 2 7304.83 7586.06 51.24 o -3 1 2 1524.14 1583.17 13.36 o -2 1 2 6938.21 6625.97 58.87 o 0 1 2 2064.34 2197.47 33.02 o 2 1 2 6876.52 6647.86 98.04 o 3 1 2 1818.02 1921.81 22.52 o 4 1 2 7262.04 7361.47 137.06 o 5 1 2 7121.51 6408.89 121.41 o 6 1 2 3786.79 3506.21 35.71 o -7 2 2 4070.68 4403.90 47.18 o -6 2 2 3007.29 3169.58 63.99 o -5 2 2 1030.27 1000.64 14.55 o -4 2 2 365.68 359.92 9.01 o -3 2 2 1898.69 1588.39 20.51 o -2 2 2 11153.37 10991.79 97.68 o 0 2 2 2520.39 2512.60 25.78 o 2 2 2 11004.85 10996.93 97.34 o 3 2 2 2005.14 1726.64 45.50 o 4 2 2 318.64 302.69 6.14 o 5 2 2 930.75 845.51 13.22 o 6 2 2 3058.16 3023.63 72.45 o 7 2 2 4015.86 4185.62 65.39 o -8 3 2 1106.84 1130.59 20.09 o -7 3 2 2763.56 2741.80 59.84 o -6 3 2 2509.05 2507.77 58.19 o -5 3 2 352.08 292.67 4.87 o -4 3 2 2876.91 2898.18 80.82 o -3 3 2 3573.45 3616.75 49.22 o -2 3 2 9532.61 8616.76 73.17 o 0 3 2 401.30 394.99 7.83 o 1 3 2 15934.42 16023.15 161.30 o 2 3 2 9431.15 8433.45 59.19 o 3 3 2 3304.41 3380.76 26.97 o 4 3 2 2831.12 2847.48 34.37 o 5 3 2 380.36 333.20 6.77 o 6 3 2 2432.47 2418.99 59.21 o 7 3 2 2748.17 2798.04 43.21 o 8 3 2 1026.31 1063.11 21.61 o -8 4 2 2242.41 2331.11 37.96 o -7 4 2 709.13 767.91 23.08 o -6 4 2 450.67 485.29 12.91 o -5 4 2 2492.53 2370.94 18.64 o -4 4 2 10052.74 10487.20 182.60 o -3 4 2 2199.03 2054.67 41.70 o -2 4 2 1137.95 1114.50 17.95 o -1 4 2 6252.69 5959.18 43.23 o 1 4 2 6481.24 6197.63 69.12 o 2 4 2 1205.87 1232.74 13.07 o 3 4 2 2070.86 1894.80 41.64 o 4 4 2 10043.45 9790.22 103.82 o 5 4 2 2542.04 2426.70 69.55 o 6 4 2 477.60 464.72 15.11 o 7 4 2 685.69 702.57 13.59 o 8 4 2 2298.24 2201.37 67.88 o 9 4 2 449.57 403.20 11.93 o -9 5 2 1492.90 1609.71 36.85 o -8 5 2 601.01 618.15 23.08 o -7 5 2 438.50 451.74 16.07 o -6 5 2 89.88 94.68 5.55 o -5 5 2 1984.07 1870.41 17.37 o -4 5 2 3688.47 3669.31 66.67 o -3 5 2 2424.05 2228.02 21.74 o -2 5 2 331.59 323.22 8.52 o -1 5 2 388.14 280.09 8.30 o 0 5 2 4255.40 4130.91 72.02 o 2 5 2 315.52 309.29 15.96 o 3 5 2 2451.11 2226.87 28.09 o 4 5 2 3582.71 3487.80 99.27 o 5 5 2 1813.60 1746.52 38.00 o 6 5 2 110.21 128.74 12.89 o 7 5 2 431.03 453.78 20.02 o 8 5 2 569.36 564.48 23.92 o 9 5 2 1483.88 1518.27 24.54 o -9 6 2 322.05 285.36 16.76 o -8 6 2 344.48 410.78 21.15 o -7 6 2 124.61 127.88 4.86 o -6 6 2 367.81 388.74 10.65 o -5 6 2 1409.06 1467.01 49.23 o -4 6 2 1447.60 1405.49 31.59 o -3 6 2 309.86 292.34 9.07 o -2 6 2 5520.01 5225.32 70.99 o -1 6 2 2604.02 2468.63 38.69 o 0 6 2 108.21 68.98 7.93 o 1 6 2 2600.83 2519.71 35.31 o 2 6 2 5559.98 5369.58 87.59 o 3 6 2 371.44 348.37 10.20 o 4 6 2 1451.75 1431.32 27.68 o 5 6 2 1327.01 1378.79 36.75 o 6 6 2 290.67 301.35 11.55 o 7 6 2 93.36 104.22 29.70 o 8 6 2 321.66 295.27 37.72 o 9 6 2 290.11 231.54 14.43 o -8 7 2 420.72 428.20 20.48 o -7 7 2 1389.06 1497.53 32.23 o -6 7 2 29.10 32.58 5.43 o -5 7 2 197.97 212.80 10.01 o -4 7 2 84.58 92.76 8.67 o -3 7 2 1308.77 1284.84 21.16 o -2 7 2 2522.86 2381.67 43.07 o -1 7 2 1567.46 1569.52 24.24 o 0 7 2 188.78 172.92 9.47 o 1 7 2 1495.39 1507.59 28.47 o 2 7 2 2447.60 2265.73 68.92 o 3 7 2 1237.55 1234.01 20.64 o 4 7 2 67.47 85.25 9.76 o 5 7 2 174.01 198.32 12.76 o 6 7 2 42.88 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