#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017268.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_2017268_Fobs loop_ _publ_author_name 'Stork, Ludwig' 'Liu, Xiaohui' 'Fokwa, Boniface P. T.' 'Dronskowski, Richard' _publ_section_title ; [CrBr~2~(NH~3~)~4~][CrBr~4~(NH~3~)~2~], a new chromium(III) complex ; _journal_coeditor_code SQ3202 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i54 _journal_page_last i56 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.184 _cell_angle_beta 87.300 _cell_angle_gamma 84.293 _cell_length_a 5.9697 _cell_length_b 6.8410 _cell_length_c 9.9092 _exptl_crystal_F_000 318.00 _reflns_d_resolution_high 0.7485 _[local]_cod_data_source_file sq3202Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' stor17 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.95 _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 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5882.47 115.47 o 3 2 0 54.30 54.01 3.05 o 4 2 0 145.27 156.54 6.33 o 5 2 0 6.93 2.03 6.98 o 6 2 0 1691.80 1776.09 51.01 o 7 2 0 16.73 15.44 17.40 o -7 3 0 42.82 55.50 13.35 o -6 3 0 766.61 754.35 26.53 o -5 3 0 1977.94 1985.18 52.72 o -4 3 0 3312.07 3408.81 105.14 o -3 3 0 158.30 172.32 8.91 o -2 3 0 8447.43 9066.59 177.67 o -1 3 0 2787.07 3035.88 60.50 o 0 3 0 11217.08 11408.41 292.07 o 1 3 0 3099.48 3102.24 61.83 o 2 3 0 7645.98 8043.41 200.08 o 3 3 0 530.15 539.10 12.57 o 4 3 0 2587.64 2560.89 67.13 o 5 3 0 3871.05 3896.14 139.60 o 6 3 0 383.70 386.67 18.03 o 7 3 0 321.98 333.40 28.42 o -6 4 0 30.78 32.43 11.93 o -5 4 0 88.94 80.63 10.75 o -4 4 0 1657.06 1649.59 44.66 o -3 4 0 79.31 95.20 8.27 o -2 4 0 914.61 931.95 20.93 o -1 4 0 0.79 -0.75 3.28 o 0 4 0 10840.19 10753.01 210.06 o 1 4 0 181.22 197.99 7.09 o 2 4 0 1590.14 1588.68 33.28 o 3 4 0 596.74 617.43 14.86 o 4 4 0 3062.39 3158.88 82.15 o 5 4 0 637.59 610.03 22.63 o 6 4 0 4.84 5.30 10.26 o 7 4 0 309.78 316.87 23.06 o -6 5 0 625.51 581.33 25.32 o -5 5 0 428.22 413.49 19.53 o -4 5 0 1337.90 1244.60 36.72 o -3 5 0 2.98 9.81 7.20 o -2 5 0 1664.95 1670.39 45.36 o -1 5 0 1805.55 1838.77 38.75 o 0 5 0 1208.67 1150.45 25.43 o 1 5 0 86.48 77.92 5.47 o 2 5 0 596.83 617.98 15.77 o 3 5 0 722.39 726.59 23.62 o 4 5 0 293.31 285.25 23.66 o 5 5 0 47.39 54.05 13.33 o 6 5 0 173.82 146.37 14.87 o 7 5 0 275.67 244.49 29.07 o -5 6 0 260.65 229.81 17.09 o -4 6 0 757.18 695.13 25.72 o -3 6 0 382.24 369.64 16.86 o -2 6 0 189.40 181.23 11.37 o -1 6 0 167.36 163.67 8.32 o 0 6 0 3462.62 3378.50 69.05 o 1 6 0 11.19 14.17 5.75 o 2 6 0 279.61 316.73 31.53 o 3 6 0 302.94 325.23 18.13 o 4 6 0 987.97 969.86 44.70 o 5 6 0 440.33 453.00 30.57 o 6 6 0 53.96 86.49 19.89 o -4 7 0 759.41 773.40 29.49 o -3 7 0 12.69 15.57 11.70 o -2 7 0 1829.44 1819.55 50.44 o -1 7 0 230.87 251.48 21.51 o 0 7 0 2762.10 2862.50 113.07 o 1 7 0 948.23 1009.60 62.62 o 2 7 0 2375.58 2400.89 93.13 o 3 7 0 217.20 206.16 21.55 o 4 7 0 1194.17 1299.34 59.41 o 5 7 0 1497.91 1497.25 67.48 o -3 8 0 57.40 65.10 22.74 o -2 8 0 643.31 631.01 37.52 o -1 8 0 206.94 185.12 24.31 o 0 8 0 25.32 27.42 18.55 o 1 8 0 269.68 269.99 24.31 o 2 8 0 227.03 258.16 25.23 o 3 8 0 185.39 223.10 25.42 o 4 8 0 65.38 87.80 23.12 o 1 9 0 10.25 19.63 23.89 o -1 -9 1 1101.96 1198.22 61.18 o -4 -8 1 22.44 33.76 21.51 o -3 -8 1 231.60 246.72 26.19 o -2 -8 1 12.48 14.06 18.24 o -1 -8 1 6.84 11.83 16.67 o 0 -8 1 148.50 185.73 24.85 o 1 -8 1 445.06 471.51 31.49 o 2 -8 1 259.46 305.82 28.04 o 3 -8 1 35.53 47.93 22.39 o -5 -7 1 26.80 42.44 19.74 o -4 -7 1 93.97 95.86 20.12 o -3 -7 1 60.33 49.16 16.28 o -2 -7 1 361.99 402.07 25.77 o -1 -7 1 224.11 217.80 14.02 o 0 -7 1 22.72 17.57 7.48 o 1 -7 1 468.35 450.19 40.08 o 2 -7 1 680.26 629.37 23.60 o 3 -7 1 542.85 503.61 21.80 o 4 -7 1 2.88 -2.07 12.32 o -6 -6 1 633.02 672.71 41.52 o -5 -6 1 156.06 159.97 14.77 o -4 -6 1 1042.46 970.57 44.93 o -3 -6 1 3946.62 3972.57 103.07 o -2 -6 1 819.42 768.93 24.82 o -1 -6 1 2117.96 2030.37 43.36 o 0 -6 1 275.37 248.60 10.54 o 1 -6 1 6110.95 6184.80 123.62 o 2 -6 1 9.21 5.35 7.65 o 3 -6 1 705.17 728.24 25.05 o 4 -6 1 20.00 16.88 10.55 o 5 -6 1 938.93 864.34 31.50 o -6 -5 1 124.24 124.39 14.07 o -5 -5 1 143.69 141.11 12.54 o -4 -5 1 2069.05 1958.75 53.80 o -3 -5 1 1238.91 1272.23 36.84 o -2 -5 1 9.90 11.37 5.88 o -1 -5 1 2788.48 2820.31 57.72 o 0 -5 1 650.92 650.14 19.55 o 1 -5 1 2748.67 2861.51 58.60 o 2 -5 1 1213.37 1227.94 33.90 o 3 -5 1 1334.01 1335.77 37.19 o 4 -5 1 27.26 29.86 9.30 o 5 -5 1 336.66 322.55 23.68 o 6 -5 1 539.05 547.54 32.41 o -7 -4 1 101.68 121.80 17.16 o -6 -4 1 43.49 40.60 11.22 o -5 -4 1 2128.02 2022.94 55.90 o -4 -4 1 97.90 117.22 34.10 o -3 -4 1 301.64 291.28 12.83 o -2 -4 1 415.29 391.04 11.64 o -1 -4 1 4690.67 4539.98 90.34 o 0 -4 1 783.60 806.11 36.88 o 1 -4 1 219.63 240.10 13.44 o 2 -4 1 500.03 522.76 13.43 o 3 -4 1 3515.95 3646.17 90.35 o 4 -4 1 105.83 99.70 10.73 o 5 -4 1 375.35 379.22 19.49 o 6 -4 1 0.05 5.88 10.82 o -7 -3 1 102.18 124.74 23.73 o -6 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1 862.07 881.68 18.97 o -2 -1 1 81.60 68.67 4.11 o -1 -1 1 433.75 487.38 13.70 o 0 -1 1 3605.87 3469.25 68.11 o 1 -1 1 184.34 249.67 23.02 o 2 -1 1 1653.15 1679.86 33.97 o 3 -1 1 235.12 222.76 6.92 o 4 -1 1 226.61 212.06 7.58 o 5 -1 1 277.19 277.16 13.17 o 6 -1 1 259.53 282.74 17.51 o 7 -1 1 149.29 169.22 22.58 o -7 0 1 17.32 0.73 16.67 o -6 0 1 112.10 122.32 18.51 o -5 0 1 1662.23 1599.91 42.58 o -4 0 1 357.11 375.04 10.63 o -3 0 1 64.40 61.97 14.08 o -2 0 1 320.43 341.01 8.26 o -1 0 1 2706.25 2873.17 68.04 o 1 0 1 2540.12 2554.19 51.78 o 2 0 1 4.13 5.12 1.97 o 3 0 1 1167.67 1123.27 23.71 o 4 0 1 25.51 19.80 3.62 o 5 0 1 21.79 24.28 5.67 o 6 0 1 3.04 -8.18 8.18 o 7 0 1 671.48 600.93 37.91 o -7 1 1 452.77 376.38 29.69 o -6 1 1 379.56 341.30 27.75 o -5 1 1 2772.49 2742.16 69.53 o -4 1 1 5523.56 5826.85 138.48 o -3 1 1 9809.44 9696.01 199.03 o -2 1 1 422.90 528.71 14.87 o -1 1 1 18796.07 18978.52 737.09 o 0 1 1 3232.55 3611.72 70.55 o 1 1 1 18126.29 17457.17 340.57 o 2 1 1 7182.21 7561.26 221.08 o 3 1 1 9675.95 10308.01 254.65 o 4 1 1 1202.83 1305.44 28.11 o 5 1 1 2904.80 2992.84 61.31 o 6 1 1 3381.11 3119.43 119.52 o 7 1 1 490.98 522.62 35.26 o -7 2 1 0.79 -5.80 17.74 o -6 2 1 97.87 78.22 10.54 o -5 2 1 533.87 504.31 24.69 o -4 2 1 304.84 299.62 12.76 o -3 2 1 1584.69 1683.68 43.08 o -2 2 1 366.11 403.42 12.73 o -1 2 1 74.41 88.53 3.52 o 0 2 1 142.90 154.79 4.88 o 1 2 1 8141.59 8393.44 163.70 o 2 2 1 18.84 21.51 2.35 o 3 2 1 4.85 6.10 2.42 o 4 2 1 194.95 200.26 9.53 o 5 2 1 706.35 707.90 23.66 o 6 2 1 164.04 160.26 12.84 o 7 2 1 130.84 147.17 23.24 o -7 3 1 494.56 459.34 45.18 o -6 3 1 84.35 84.95 11.19 o -5 3 1 1171.68 1150.13 64.23 o -4 3 1 1199.53 1151.50 32.50 o -3 3 1 1702.10 1805.45 46.58 o -2 3 1 5.66 6.59 3.80 o -1 3 1 1587.16 1681.59 34.54 o 0 3 1 3347.59 3536.89 70.21 o 1 3 1 1087.37 1126.51 23.89 o 2 3 1 341.58 330.44 12.51 o 3 3 1 787.97 749.16 16.94 o 4 3 1 742.43 761.47 17.73 o 5 3 1 591.30 567.27 20.70 o 6 3 1 52.05 53.94 10.54 o 7 3 1 322.43 321.96 27.34 o -6 4 1 400.19 381.71 19.99 o -5 4 1 117.75 129.40 24.73 o -4 4 1 638.88 652.36 22.28 o -3 4 1 5295.18 5517.48 134.02 o -2 4 1 280.56 272.60 8.95 o -1 4 1 3620.68 3886.63 77.74 o 0 4 1 49.73 52.71 4.32 o 1 4 1 15569.18 15003.81 691.59 o 2 4 1 953.79 976.70 21.65 o 3 4 1 2186.24 2163.25 44.50 o 4 4 1 1548.99 1520.55 42.32 o 5 4 1 2258.13 2198.30 60.06 o 6 4 1 1022.06 1038.80 34.35 o 7 4 1 5.12 6.54 13.78 o -6 5 1 3.92 -3.44 12.49 o -5 5 1 293.37 268.12 16.46 o -4 5 1 1258.59 1166.91 40.02 o -3 5 1 1212.12 1210.91 34.67 o -2 5 1 3.48 4.44 6.52 o -1 5 1 2866.80 3018.12 61.43 o 0 5 1 743.67 796.34 37.45 o 1 5 1 3846.60 3914.45 78.58 o 2 5 1 1792.83 1792.63 37.82 o 3 5 1 2785.52 2875.95 96.19 o 4 5 1 251.83 244.90 13.17 o 5 5 1 1158.61 1151.63 50.93 o 6 5 1 1443.99 1432.46 62.83 o 7 5 1 274.34 268.07 28.57 o -5 6 1 1553.25 1465.07 44.51 o -4 6 1 154.44 168.22 21.16 o -3 6 1 354.12 337.66 15.98 o -2 6 1 669.76 661.58 22.76 o -1 6 1 2157.31 2180.10 46.13 o 0 6 1 1213.84 1224.20 27.99 o 1 6 1 4.33 14.11 9.89 o 2 6 1 1014.73 1056.96 30.24 o 3 6 1 961.92 1074.90 48.08 o 4 6 1 484.73 466.78 27.96 o 5 6 1 0.61 15.55 13.79 o 6 6 1 158.70 182.08 23.27 o -4 7 1 570.49 576.09 35.95 o -3 7 1 49.49 68.75 19.16 o -2 7 1 5.83 -8.30 15.02 o -1 7 1 222.38 237.65 21.66 o 0 7 1 618.51 624.89 22.90 o 1 7 1 349.63 360.29 16.24 o 2 7 1 279.45 303.71 23.62 o 3 7 1 174.11 212.23 20.39 o 4 7 1 9.71 22.16 15.82 o 5 7 1 15.90 11.41 18.20 o -3 8 1 1313.17 1328.61 60.83 o -2 8 1 16.61 8.07 20.01 o -1 8 1 716.52 702.40 39.44 o 0 8 1 180.31 191.72 22.62 o 1 8 1 3174.82 3395.06 127.93 o 2 8 1 534.04 516.63 32.84 o 3 8 1 573.82 594.75 35.95 o 4 8 1 664.38 749.79 44.44 o 1 9 1 11.46 27.84 24.35 o 2 9 1 9.35 -9.76 21.24 o -4 -8 2 159.54 137.88 24.89 o -3 -8 2 728.50 728.17 41.36 o -2 -8 2 2236.26 2045.83 83.19 o -1 -8 2 387.46 416.43 28.00 o 0 -8 2 904.50 964.33 48.58 o 1 -8 2 79.45 92.71 21.58 o 2 -8 2 2172.64 2130.42 59.68 o -5 -7 2 1.62 17.44 18.63 o -4 -7 2 20.85 34.60 17.94 o -3 -7 2 571.05 543.83 23.80 o -2 -7 2 219.46 214.42 13.80 o -1 -7 2 89.94 91.12 11.08 o 0 -7 2 277.79 269.02 11.70 o 1 -7 2 68.74 62.64 10.64 o 2 -7 2 123.66 116.16 15.82 o 3 -7 2 543.54 532.86 22.88 o 4 -7 2 12.15 11.90 14.29 o -6 -6 2 34.29 58.44 15.26 o -5 -6 2 44.32 41.37 12.16 o -4 -6 2 1140.33 1105.89 35.55 o -3 -6 2 116.39 134.65 11.76 o -2 -6 2 33.53 31.43 8.72 o -1 -6 2 276.89 267.86 10.38 o 0 -6 2 1600.44 1505.76 33.49 o 1 -6 2 237.57 253.12 10.33 o 2 -6 2 78.73 82.01 16.36 o 3 -6 2 65.80 68.46 10.08 o 4 -6 2 1295.85 1204.73 37.17 o 5 -6 2 0.24 -0.41 12.57 o -6 -5 2 316.33 335.03 27.34 o -5 -5 2 285.62 282.67 15.96 o -4 -5 2 1362.81 1365.30 48.12 o -3 -5 2 2715.41 2746.53 72.79 o -2 -5 2 3199.40 3305.44 145.40 o -1 -5 2 3.75 20.36 9.57 o 0 -5 2 3774.30 3702.92 74.88 o 1 -5 2 407.99 420.09 14.70 o 2 -5 2 2497.52 2481.34 63.24 o 3 -5 2 956.57 940.03 28.49 o 4 -5 2 972.72 934.72 29.88 o 5 -5 2 9.16 3.46 10.71 o 6 -5 2 231.38 229.92 32.93 o -7 -4 2 554.57 535.28 28.11 o -6 -4 2 444.44 497.18 22.60 o -5 -4 2 1412.56 1391.84 41.19 o -4 -4 2 269.62 281.83 13.61 o -3 -4 2 1684.53 1647.36 45.02 o -2 -4 2 8156.84 8200.47 161.31 o -1 -4 2 543.67 524.91 13.25 o 0 -4 2 3571.87 3609.98 72.52 o 1 -4 2 13.90 17.93 4.23 o 2 -4 2 8907.41 9690.69 190.80 o 3 -4 2 498.88 525.74 29.98 o 4 -4 2 710.53 700.50 43.36 o 5 -4 2 584.99 583.32 22.63 o 6 -4 2 893.68 895.02 42.86 o -7 -3 2 28.41 11.06 18.51 o -6 -3 2 757.07 803.45 28.23 o -5 -3 2 192.45 198.10 15.15 o -4 -3 2 1032.48 1061.17 35.68 o -3 -3 2 1280.05 1239.00 34.48 o -2 -3 2 980.81 1021.45 28.70 o -1 -3 2 199.66 171.13 6.13 o 0 -3 2 1193.11 1161.18 29.96 o 1 -3 2 1349.87 1393.41 29.22 o 2 -3 2 1442.65 1467.28 34.11 o 3 -3 2 622.16 630.75 15.70 o 4 -3 2 1172.54 1191.82 33.49 o 5 -3 2 162.87 170.26 11.66 o 6 -3 2 606.15 557.88 22.71 o 7 -3 2 61.36 49.69 13.56 o -7 -2 2 138.46 193.30 24.31 o -6 -2 2 90.21 107.17 19.15 o -5 -2 2 473.56 473.44 28.69 o -4 -2 2 255.76 249.09 13.33 o -3 -2 2 622.90 599.25 18.87 o -2 -2 2 3756.65 3753.31 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