#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012016.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_2012016_Fobs loop_ _publ_author_name 'Willett, Roger D.' 'Twamley, Brendan' _publ_section_title ; Bis(2,3-dimethylquinoxalinium) tribromocuprate(I) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 706 _journal_page_last 708 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.544 _cell_angle_beta 77.338 _cell_angle_gamma 83.827 _cell_length_a 7.2603 _cell_length_b 10.7768 _cell_length_c 15.1969 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7485 _[local]_cod_data_source_file da1178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt202 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.48 _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 9282.77 9363.97 216.93 o 2 0 0 5365.32 5685.53 92.37 o 3 0 0 3716.05 3698.55 25.76 o 4 0 0 4550.89 4702.43 34.58 o 5 0 0 1351.13 1318.38 18.95 o 6 0 0 2.58 1.87 8.19 o 7 0 0 870.86 808.04 35.75 o 8 0 0 121.04 154.45 21.12 o 9 0 0 0.34 3.77 23.89 o -9 1 0 59.18 11.32 22.63 o -8 1 0 332.64 320.05 38.35 o -7 1 0 14.63 2.53 13.03 o -6 1 0 233.56 204.62 11.05 o -5 1 0 3169.97 3190.08 62.80 o -4 1 0 2400.50 2330.83 23.17 o -3 1 0 1345.08 1336.29 15.98 o -2 1 0 14.07 18.64 4.23 o -1 1 0 3015.74 2951.39 22.07 o 0 1 0 8861.29 8111.86 121.97 o 2 1 0 17916.72 17903.42 209.08 o 3 1 0 674.43 706.71 11.41 o 4 1 0 56.40 61.42 8.17 o 5 1 0 68.13 62.20 9.07 o 6 1 0 29.00 9.92 9.62 o 7 1 0 1408.06 1410.04 39.50 o 8 1 0 1.12 -7.24 16.43 o 9 1 0 25.15 18.60 16.82 o -9 2 0 1.04 36.46 25.15 o -8 2 0 138.15 114.53 35.21 o -7 2 0 411.54 373.15 34.58 o -6 2 0 568.76 519.26 18.89 o -5 2 0 1228.26 1119.92 17.68 o -4 2 0 1209.97 1233.56 25.35 o -3 2 0 120.91 137.74 6.01 o -2 2 0 729.38 720.36 10.18 o -1 2 0 9327.26 9440.02 113.92 o 0 2 0 0.30 -1.26 2.51 o 1 2 0 12831.40 13401.29 180.44 o 2 2 0 42617.30 42654.79 514.79 o 3 2 0 10384.08 10322.45 63.19 o 4 2 0 446.81 398.48 18.18 o 5 2 0 34.57 40.51 8.81 o 6 2 0 391.46 430.93 16.05 o 7 2 0 558.65 569.88 23.25 o 8 2 0 126.35 137.06 26.41 o 9 2 0 195.15 198.23 24.52 o -9 3 0 0.84 -3.04 20.75 o -8 3 0 98.19 111.31 16.89 o -7 3 0 298.84 276.59 20.75 o -6 3 0 650.53 634.86 31.39 o -5 3 0 1749.80 1662.41 20.67 o -4 3 0 409.40 400.30 12.47 o -3 3 0 1086.98 981.31 17.63 o -2 3 0 5354.54 5671.35 37.96 o -1 3 0 11332.80 11740.28 64.31 o 0 3 0 2946.76 3057.18 31.71 o 1 3 0 3686.65 3675.84 52.34 o 2 3 0 3820.93 3641.91 60.72 o 3 3 0 7555.69 7765.87 149.07 o 4 3 0 1470.50 1547.08 19.04 o 5 3 0 231.07 236.49 18.40 o 6 3 0 1.64 13.21 10.11 o 7 3 0 27.72 52.60 15.93 o 8 3 0 71.89 78.40 16.82 o 9 3 0 217.39 278.31 30.81 o -8 4 0 413.35 457.29 25.74 o -7 4 0 15.27 -4.95 18.23 o -6 4 0 45.58 42.39 10.73 o -5 4 0 1975.80 1917.75 31.71 o -4 4 0 2.89 2.48 7.84 o -3 4 0 390.51 367.87 6.32 o -2 4 0 2296.06 2344.46 38.66 o -1 4 0 611.93 607.24 12.52 o 0 4 0 1388.40 1404.51 18.50 o 1 4 0 2828.99 2849.52 34.44 o 2 4 0 457.31 434.56 14.49 o 3 4 0 9329.60 9310.48 149.00 o 4 4 0 973.76 915.79 38.92 o 5 4 0 2562.28 2595.99 43.69 o 6 4 0 6.47 13.72 10.84 o 7 4 0 3.11 -5.88 13.59 o 8 4 0 1.71 9.92 15.93 o 9 4 0 23.45 -3.45 36.46 o -8 5 0 166.23 187.01 30.81 o -7 5 0 301.08 294.22 29.55 o -6 5 0 188.11 185.47 13.64 o -5 5 0 395.63 346.22 14.42 o -4 5 0 35.32 32.91 8.34 o -3 5 0 502.96 485.53 15.37 o -2 5 0 152.68 128.51 8.92 o -1 5 0 1174.73 1275.39 21.71 o 0 5 0 831.36 849.09 13.46 o 1 5 0 923.88 913.39 14.36 o 2 5 0 3539.48 3410.26 39.78 o 3 5 0 758.32 728.96 19.50 o 4 5 0 32.19 40.30 9.57 o 5 5 0 3402.84 3348.87 48.80 o 6 5 0 4.38 8.72 11.12 o 7 5 0 38.00 30.14 16.43 o 8 5 0 2.98 9.88 15.93 o -8 6 0 0.54 -6.29 26.41 o -7 6 0 352.65 345.02 23.07 o -6 6 0 592.21 586.61 20.22 o -5 6 0 297.73 338.64 14.68 o -4 6 0 205.00 209.15 11.65 o -3 6 0 1354.12 1359.31 31.99 o -2 6 0 383.12 342.58 11.57 o -1 6 0 380.07 359.75 11.36 o 0 6 0 2115.71 2004.39 27.00 o 1 6 0 731.14 744.78 15.20 o 2 6 0 4511.92 4636.49 29.78 o 3 6 0 38.92 27.92 14.35 o 4 6 0 813.31 806.61 22.91 o 5 6 0 1884.54 1946.67 33.22 o 6 6 0 152.93 187.71 16.22 o 7 6 0 373.55 397.07 25.33 o 8 6 0 8.99 22.60 23.26 o -7 7 0 113.88 106.31 19.49 o -6 7 0 147.63 134.67 18.11 o -5 7 0 1765.27 1672.95 32.00 o -4 7 0 47.94 55.41 10.17 o -3 7 0 1545.21 1485.45 27.19 o -2 7 0 1014.30 1011.97 23.76 o -1 7 0 96.38 90.34 10.42 o 0 7 0 898.69 910.34 20.46 o 1 7 0 3.85 2.26 9.04 o 2 7 0 156.05 158.05 16.70 o 3 7 0 11.50 9.23 13.49 o 4 7 0 1595.67 1571.42 33.20 o 5 7 0 25.19 17.24 11.75 o 6 7 0 153.76 146.61 13.50 o 7 7 0 177.25 165.93 18.98 o 8 7 0 35.58 77.96 28.92 o -7 8 0 63.66 76.70 27.66 o -6 8 0 131.39 134.27 14.54 o -5 8 0 1291.45 1244.35 55.01 o -4 8 0 0.51 -1.96 10.59 o -3 8 0 1458.87 1445.99 28.91 o -2 8 0 93.22 86.65 9.96 o -1 8 0 543.29 569.77 21.60 o 0 8 0 45.87 55.07 11.46 o 1 8 0 5.10 1.96 12.48 o 2 8 0 927.21 907.44 31.43 o 3 8 0 37.72 39.85 11.15 o 4 8 0 572.44 553.85 21.28 o 5 8 0 291.00 305.98 19.35 o 6 8 0 105.17 112.84 20.75 o 7 8 0 70.27 78.09 18.86 o -6 9 0 346.76 333.15 19.25 o -5 9 0 83.24 56.41 13.12 o -4 9 0 15.45 12.18 12.79 o -3 9 0 2414.43 2297.88 38.81 o -2 9 0 249.75 268.90 17.74 o -1 9 0 364.41 372.79 17.32 o 0 9 0 1159.71 1075.07 44.01 o 1 9 0 121.50 110.65 18.86 o 2 9 0 924.93 902.69 38.19 o 3 9 0 478.66 476.26 32.06 o 4 9 0 1.72 7.54 15.71 o 5 9 0 93.93 100.08 14.35 o 6 9 0 96.12 89.81 31.43 o 7 9 0 24.44 13.64 17.32 o -6 10 0 174.35 155.92 30.18 o -5 10 0 19.14 6.15 15.08 o -4 10 0 307.50 322.72 14.88 o -3 10 0 814.94 793.32 23.51 o -2 10 0 729.48 708.17 20.53 o -1 10 0 240.57 226.33 25.15 o 0 10 0 102.40 118.19 21.38 o 1 10 0 76.13 90.53 21.38 o 2 10 0 0.20 5.03 20.12 o 3 10 0 0.38 30.18 21.38 o 4 10 0 471.69 532.49 23.45 o 5 10 0 38.92 32.96 23.16 o 6 10 0 33.83 66.63 22.63 o -5 11 0 37.92 63.41 17.02 o -4 11 0 343.65 320.52 18.11 o -3 11 0 14.92 15.65 12.01 o -2 11 0 436.48 450.15 33.95 o -1 11 0 360.85 399.85 31.43 o 0 11 0 461.00 482.84 32.69 o 1 11 0 210.20 230.10 25.15 o 2 11 0 140.56 115.68 23.89 o 3 11 0 1.07 17.60 22.63 o 4 11 0 161.42 171.01 27.66 o 5 11 0 212.34 200.52 29.95 o 6 11 0 3.01 -38.98 38.98 o -4 12 0 295.86 282.12 25.33 o -3 12 0 348.95 356.93 22.35 o -2 12 0 113.79 165.98 28.92 o -1 12 0 88.53 81.73 23.89 o 0 12 0 639.89 663.90 40.24 o 1 12 0 73.96 108.14 25.15 o 2 12 0 12.49 5.03 22.63 o 3 12 0 29.87 60.35 26.41 o 4 12 0 9.63 21.38 28.92 o 5 12 0 35.44 65.38 30.18 o -1 13 0 77.43 69.16 27.66 o 0 13 0 221.08 275.37 32.69 o 1 13 0 0.42 12.57 25.15 o 2 13 0 76.71 77.96 27.66 o 3 13 0 81.44 99.33 30.18 o -1 -13 1 366.63 419.97 37.72 o 0 -13 1 2.13 -17.60 25.15 o -4 -12 1 9.40 0.00 27.66 o -3 -12 1 53.88 56.58 26.41 o -2 -12 1 1.49 18.86 23.89 o -1 -12 1 277.18 291.71 31.43 o 0 -12 1 27.45 52.81 25.15 o 1 -12 1 169.71 240.16 30.18 o 2 -12 1 74.87 79.22 25.15 o 3 -12 1 66.98 92.25 20.75 o 4 -12 1 7.34 -9.23 19.50 o -5 -11 1 0.51 5.03 17.72 o -4 -11 1 12.57 -2.51 23.89 o -3 -11 1 67.39 27.66 23.89 o -2 -11 1 25.38 27.66 23.89 o -1 -11 1 3.83 -13.83 21.38 o 0 -11 1 109.83 90.53 25.15 o 1 -11 1 839.47 870.11 44.01 o 2 -11 1 184.71 160.95 23.89 o 3 -11 1 44.32 64.96 12.91 o 4 -11 1 117.13 110.94 14.94 o 5 -11 1 136.99 145.42 21.77 o -6 -10 1 29.03 34.85 17.68 o -5 -10 1 8.87 21.58 16.29 o -4 -10 1 200.18 243.02 18.98 o -3 -10 1 30.34 44.01 22.63 o -2 -10 1 34.96 25.15 18.86 o -1 -10 1 719.74 643.78 35.21 o 0 -10 1 24.47 7.54 20.12 o 1 -10 1 749.92 680.25 35.21 o 2 -10 1 844.72 827.71 26.00 o 3 -10 1 95.55 97.63 13.73 o 4 -10 1 0.29 -3.64 12.01 o 5 -10 1 67.17 58.04 15.28 o -7 -9 1 20.26 11.32 23.89 o -6 -9 1 131.39 120.66 16.01 o -5 -9 1 67.96 47.99 18.86 o -4 -9 1 670.20 645.48 29.52 o -3 -9 1 187.22 200.64 21.83 o -2 -9 1 83.21 63.11 12.98 o -1 -9 1 1220.57 1232.24 49.04 o 0 -9 1 408.35 416.20 27.66 o 1 -9 1 274.64 270.50 24.55 o 2 -9 1 464.75 433.53 15.41 o 3 -9 1 173.08 189.69 13.25 o 4 -9 1 462.51 482.84 19.08 o 5 -9 1 3.57 -8.56 12.95 o 6 -9 1 9.19 9.88 18.61 o -7 -8 1 103.78 83.46 17.72 o -6 -8 1 31.07 50.03 12.57 o -5 -8 1 114.18 114.62 13.09 o -4 -8 1 16.96 22.79 16.52 o -3 -8 1 10.59 3.46 12.35 o -2 -8 1 754.72 713.71 25.23 o -1 -8 1 267.12 286.00 18.86 o 0 -8 1 4.22 -9.30 9.30 o 1 -8 1 2188.70 2121.85 31.25 o 2 -8 1 223.74 222.54 13.83 o 3 -8 1 665.51 624.39 16.18 o 4 -8 1 1678.99 1609.48 31.41 o 5 -8 1 0.61 7.47 11.65 o 6 -8 1 1.11 -4.04 27.66 o 7 -8 1 31.06 26.41 27.66 o -8 -7 1 94.09 106.88 30.18 o -7 -7 1 174.26 190.23 19.99 o -6 -7 1 89.66 108.46 13.03 o -5 -7 1 253.35 254.90 14.48 o -4 -7 1 258.57 247.58 15.93 o -3 -7 1 68.88 59.12 15.09 o -2 -7 1 1265.11 1152.35 48.41 o -1 -7 1 1896.30 1870.87 24.91 o 0 -7 1 127.23 148.34 11.46 o 1 -7 1 1317.48 1301.74 22.53 o 2 -7 1 1263.11 1233.38 23.30 o 3 -7 1 1523.75 1548.10 38.29 o 4 -7 1 96.37 78.82 10.45 o 5 -7 1 7.25 7.76 10.59 o 6 -7 1 187.20 180.74 18.42 o 7 -7 1 5.09 -11.45 16.61 o -8 -6 1 47.30 64.90 17.18 o -7 -6 1 127.50 127.11 20.39 o -6 -6 1 2287.21 2172.15 38.39 o -5 -6 1 21.89 26.49 10.11 o -4 -6 1 2.97 -5.76 21.38 o -3 -6 1 797.67 744.24 20.77 o -2 -6 1 1712.48 1793.25 48.35 o -1 -6 1 2066.02 2042.57 25.92 o 0 -6 1 1074.79 1043.59 14.68 o 1 -6 1 631.55 639.07 15.49 o 2 -6 1 1495.32 1453.54 25.78 o 3 -6 1 844.82 767.16 20.78 o 4 -6 1 109.79 101.03 9.84 o 5 -6 1 14.53 26.81 11.06 o 6 -6 1 621.12 614.60 26.50 o 7 -6 1 9.11 -1.06 16.82 o 8 -6 1 2.17 -25.15 25.15 o -8 -5 1 2.86 14.10 16.97 o -7 -5 1 0.36 -1.63 15.04 o -6 -5 1 1374.18 1307.20 28.28 o -5 -5 1 80.39 66.80 11.52 o -4 -5 1 2541.85 2613.83 70.47 o -3 -5 1 386.83 384.47 15.54 o -2 -5 1 0.46 4.40 13.56 o -1 -5 1 102.38 115.12 7.31 o 0 -5 1 1797.17 1740.31 24.68 o 1 -5 1 8085.80 8501.71 133.72 o 2 -5 1 453.76 481.67 18.69 o 3 -5 1 35.22 44.03 7.48 o 4 -5 1 4169.20 3922.66 73.11 o 5 -5 1 200.04 197.46 11.59 o 6 -5 1 8.79 25.22 15.04 o 7 -5 1 82.72 116.70 19.10 o 8 -5 1 28.84 42.72 18.73 o -8 -4 1 4.12 4.35 15.39 o -7 -4 1 142.07 173.86 26.41 o -6 -4 1 169.29 173.43 13.46 o -5 -4 1 11.74 13.83 10.16 o -4 -4 1 7751.39 7374.85 67.22 o -3 -4 1 620.68 564.84 16.82 o -2 -4 1 9.03 2.28 6.95 o -1 -4 1 1679.73 1751.98 31.22 o 0 -4 1 4295.55 4518.25 25.02 o 1 -4 1 14288.86 14938.82 315.54 o 2 -4 1 23.66 23.00 11.18 o 3 -4 1 3736.55 3769.91 42.01 o 4 -4 1 2402.88 2356.54 33.36 o 5 -4 1 36.60 24.87 9.35 o 6 -4 1 251.01 227.44 17.32 o 7 -4 1 37.53 44.01 16.00 o 8 -4 1 140.44 139.08 25.15 o -9 -3 1 153.89 183.22 20.88 o -8 -3 1 63.01 62.94 16.43 o -7 -3 1 275.62 313.14 19.32 o -6 -3 1 22.16 22.22 10.11 o -5 -3 1 649.95 701.02 20.31 o -4 -3 1 8733.24 8669.18 84.72 o -3 -3 1 8581.30 9150.26 195.35 o -2 -3 1 3292.66 3427.18 128.88 o -1 -3 1 137.73 131.91 8.17 o 0 -3 1 807.96 807.03 15.13 o 1 -3 1 8273.74 8451.68 144.07 o 2 -3 1 509.44 514.29 9.08 o 3 -3 1 15168.32 14680.57 157.92 o 4 -3 1 180.75 195.85 9.59 o 5 -3 1 1805.86 1706.20 27.59 o 6 -3 1 848.91 759.91 27.11 o 7 -3 1 130.19 115.73 16.00 o 8 -3 1 66.41 66.08 15.54 o 9 -3 1 21.46 -17.18 17.18 o -9 -2 1 67.20 79.32 29.39 o -8 -2 1 69.90 34.96 15.54 o -7 -2 1 2.81 -13.25 13.25 o -6 -2 1 66.03 53.80 13.04 o -5 -2 1 1483.45 1441.78 37.53 o -4 -2 1 503.86 464.59 12.52 o -3 -2 1 4873.27 4627.29 48.43 o -2 -2 1 18496.93 19104.32 449.78 o -1 -2 1 16671.04 16470.55 95.56 o 0 -2 1 267.21 267.23 7.63 o 1 -2 1 636.86 718.62 10.98 o 2 -2 1 74.23 61.83 3.81 o 3 -2 1 10230.68 9724.12 89.27 o 4 -2 1 3732.26 3644.24 28.27 o 5 -2 1 1610.31 1476.24 19.68 o 6 -2 1 239.36 258.99 17.50 o 7 -2 1 259.09 229.43 18.61 o 8 -2 1 31.93 28.85 15.39 o 9 -2 1 15.85 27.73 23.89 o -9 -1 1 0.08 -15.71 15.71 o -8 -1 1 76.33 42.29 19.32 o -7 -1 1 540.56 539.90 26.85 o -6 -1 1 626.82 579.84 17.37 o -5 -1 1 1225.42 1203.45 27.22 o -4 -1 1 2456.70 2401.96 40.37 o -3 -1 1 5552.67 5895.54 61.16 o -2 -1 1 7049.61 7552.07 191.89 o -1 -1 1 44091.64 42711.73 1325.92 o 0 -1 1 631.83 701.30 9.07 o 1 -1 1 4542.64 4546.79 84.94 o 2 -1 1 206.73 250.08 5.77 o 3 -1 1 5427.31 5516.74 52.10 o 4 -1 1 6201.89 6203.21 46.97 o 5 -1 1 3706.65 3475.62 57.71 o 6 -1 1 1139.71 1089.77 28.92 o 7 -1 1 308.58 309.07 20.80 o 8 -1 1 84.02 116.19 45.89 o 9 -1 1 3.51 -7.54 21.38 o -9 0 1 60.79 52.81 25.15 o -8 0 1 28.51 -9.09 15.54 o -7 0 1 90.49 108.37 18.67 o -6 0 1 125.91 103.63 10.77 o -5 0 1 13.16 9.92 7.62 o -4 0 1 4909.15 5031.90 58.62 o -3 0 1 131.65 108.95 6.70 o -2 0 1 1231.29 1217.34 21.42 o -1 0 1 15405.67 16583.72 350.09 o 0 0 1 0.95 1.25 1.26 o 1 0 1 10360.81 11036.32 197.73 o 2 0 1 2240.11 2191.10 30.83 o 3 0 1 212.10 238.47 10.29 o 4 0 1 2082.81 2062.65 26.16 o 5 0 1 1396.84 1475.28 26.24 o 6 0 1 4479.93 4491.13 51.42 o 7 0 1 141.92 137.41 16.55 o 8 0 1 7.99 -0.23 14.49 o 9 0 1 118.43 173.52 28.92 o -9 1 1 171.12 134.54 25.15 o -8 1 1 1.32 -10.06 20.12 o -7 1 1 31.80 35.00 11.57 o -6 1 1 439.84 445.14 16.11 o -5 1 1 4.04 9.36 9.20 o -4 1 1 37.06 33.48 9.03 o -3 1 1 13.49 14.53 6.56 o -2 1 1 20635.49 21376.68 163.88 o -1 1 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