#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012613.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_2012613_Fobs loop_ _publ_author_name 'Britton, Doyle' 'Mallory, Frank B.' 'Mallory, Clelia W.' _publ_section_title ; The crystal packing of 4,7-dichloro- and 4,7-dibromobenzo[c]furazan 1-oxide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o235 _journal_page_last o238 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.313 _cell_angle_gamma 90.000 _cell_length_a 22.8095 _cell_length_b 7.8346 _cell_length_c 27.8592 _exptl_crystal_F_000 3312.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bk1639DBR-IIsup4.hkl _[local]_cod_data_source_block DBR-II #BEGIN Tags that were not found in dictionaries: _shelx_title ' DBr in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2395.72 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 1.94 530.36 84.93 o 4 0 0 81780.83 79315.98 1572.32 o 6 0 0 12238.59 12218.95 399.77 o 8 0 0 97513.04 96844.38 2159.51 o 10 0 0 40630.70 42849.38 1022.87 o 12 0 0 14545.66 14946.38 436.38 o 14 0 0 23753.69 24626.41 603.41 o 16 0 0 349154.47 368062.56 9757.86 o 18 0 0 10049.17 10994.60 1095.71 o 20 0 0 149032.92 159883.31 6873.56 o 22 0 0 673.60 885.55 809.13 o 24 0 0 10306.19 11862.30 1049.44 o 26 0 0 644.38 1807.16 1103.93 o 28 0 0 14.52 595.12 1739.95 o 1 1 0 39586.38 40752.30 511.18 o 3 1 0 351.00 640.74 85.00 o 5 1 0 106098.11 104879.59 1536.16 o 7 1 0 80353.41 81248.70 1096.02 o 9 1 0 208551.52 209362.42 2585.31 o 11 1 0 30146.86 31425.75 471.08 o 13 1 0 150689.36 151149.86 1896.95 o 15 1 0 13769.86 14317.31 457.12 o 17 1 0 4588.64 4320.07 360.65 o 19 1 0 12866.13 12137.79 505.38 o 21 1 0 105.92 187.20 533.06 o 23 1 0 10864.66 11753.69 716.65 o 25 1 0 19417.02 21037.92 879.64 o 27 1 0 12.70 -91.35 757.37 o 0 2 0 80608.46 86065.89 1513.69 o 2 2 0 5848.08 6741.33 162.97 o 4 2 0 203577.23 204197.55 2517.89 o 6 2 0 624.51 831.44 148.44 o 8 2 0 9132.90 8670.21 232.25 o 10 2 0 7462.06 7259.01 277.93 o 12 2 0 618.16 616.85 263.33 o 14 2 0 1897.55 1811.80 321.39 o 16 2 0 33886.91 34250.87 1078.34 o 18 2 0 90.10 659.36 392.91 o 20 2 0 8757.86 9410.94 480.06 o 22 2 0 5405.51 5465.64 613.03 o 24 2 0 3151.01 4453.04 662.27 o 26 2 0 2139.31 2051.26 900.59 o 28 2 0 3340.79 5909.75 1805.90 o 1 3 0 1541.01 1556.08 167.65 o 3 3 0 20505.19 20830.48 322.10 o 5 3 0 163062.38 165154.23 2053.95 o 7 3 0 33597.97 33726.01 485.81 o 9 3 0 91963.25 87223.23 1230.46 o 11 3 0 5014.15 5001.14 300.31 o 13 3 0 72706.07 71832.32 1143.70 o 15 3 0 9390.44 8943.93 406.16 o 17 3 0 24862.02 24508.39 594.16 o 19 3 0 18203.26 16868.04 548.12 o 21 3 0 1823.85 2231.60 485.01 o 23 3 0 271.61 641.55 564.94 o 25 3 0 6028.58 7067.75 781.88 o 27 3 0 2281.87 1973.30 1679.08 o 0 4 0 37211.08 37610.91 759.84 o 2 4 0 10695.76 10473.48 251.66 o 4 4 0 27210.64 27341.85 422.96 o 6 4 0 7311.94 7189.46 242.64 o 8 4 0 270.03 66.90 214.61 o 10 4 0 765.86 1203.52 292.36 o 12 4 0 883.40 1306.56 327.38 o 14 4 0 699.25 995.25 357.62 o 16 4 0 3907.34 4515.66 431.17 o 18 4 0 5729.82 6336.23 460.84 o 20 4 0 971.09 2262.59 565.64 o 22 4 0 252.48 280.25 537.01 o 24 4 0 2972.78 3172.28 662.63 o 26 4 0 3435.40 2483.94 1193.67 o 1 5 0 3505.29 3631.50 231.59 o 3 5 0 4745.29 4943.25 244.53 o 5 5 0 6027.73 6277.91 264.49 o 7 5 0 33680.93 32434.36 572.71 o 9 5 0 1683.68 1835.76 332.65 o 11 5 0 14735.77 14475.88 443.01 o 13 5 0 784.12 494.90 388.59 o 15 5 0 9031.18 9251.57 512.92 o 17 5 0 1141.65 1345.89 482.83 o 19 5 0 8.21 -504.03 504.03 o 21 5 0 155.82 612.07 552.90 o 23 5 0 3961.17 3129.31 722.52 o 0 6 0 376.72 -234.91 487.90 o 2 6 0 1972.28 2351.02 359.52 o 4 6 0 9349.10 9631.37 430.03 o 6 6 0 1865.88 1640.87 452.22 o 8 6 0 6601.77 6683.19 448.57 o 10 6 0 6978.72 6502.47 716.70 o 12 6 0 61.21 382.73 448.14 o 14 6 0 27539.35 27879.70 756.35 o 16 6 0 13088.73 14600.96 749.40 o 18 6 0 3417.37 3835.15 613.32 o 20 6 0 9489.57 9600.71 692.37 o 22 6 0 119.59 1417.62 711.26 o 1 7 0 32865.84 33643.89 723.77 o 3 7 0 19384.52 19241.65 576.03 o 5 7 0 3567.16 3984.92 541.42 o 7 7 0 83662.47 81669.67 1717.31 o 9 7 0 17506.88 16598.90 754.92 o 11 7 0 44525.10 42207.80 1110.79 o 13 7 0 1774.38 1913.71 652.97 o 15 7 0 2153.11 2057.25 695.72 o 17 7 0 4146.36 4098.71 757.62 o 19 7 0 161.28 -176.81 792.02 o 0 8 0 4112.21 3788.30 727.22 o 2 8 0 101546.93 103307.57 2043.92 o 4 8 0 219.61 736.33 625.89 o 6 8 0 13645.77 14721.55 986.26 o 8 8 0 3066.72 2814.92 697.92 o 10 8 0 1428.44 373.07 696.44 o 12 8 0 115.76 410.36 737.72 o 14 8 0 15711.63 15240.42 906.44 o 16 8 0 4813.21 4027.93 854.21 o 1 9 0 16127.67 16804.00 974.69 o 3 9 0 15003.68 16484.85 1006.03 o 5 9 0 12252.42 11196.59 1419.41 o 7 9 0 2.27 -782.83 782.83 o 9 9 0 2675.25 2924.45 846.82 o 11 9 0 2416.68 2212.18 849.31 o 13 9 0 1507.90 2511.01 1668.93 o 0 10 0 1476.03 2160.99 1684.15 o 2 10 0 5959.07 5783.91 1097.90 o 4 10 0 558.56 1164.04 1215.35 o -27 1 1 4421.21 5362.29 794.60 o -25 1 1 15923.37 16942.70 817.28 o -23 1 1 8045.62 7904.92 666.79 o -21 1 1 4775.55 4971.79 575.17 o -19 1 1 573.31 3.45 411.72 o -17 1 1 4201.78 4152.80 388.96 o -15 1 1 27896.92 28295.52 568.32 o -13 1 1 13072.37 12963.82 462.31 o -11 1 1 46920.64 45334.87 766.44 o -9 1 1 20496.18 19637.08 318.96 o -7 1 1 30971.48 29819.13 534.80 o -5 1 1 11550.95 11359.31 296.52 o -3 1 1 5365.60 5115.27 139.82 o -1 1 1 11134.92 10534.35 175.27 o 1 1 1 17113.20 15575.15 391.61 o 3 1 1 1099.43 1163.24 78.20 o 5 1 1 20231.53 19187.74 581.52 o 7 1 1 32214.17 31267.90 655.32 o 9 1 1 72429.87 69972.41 907.24 o 11 1 1 40483.05 38361.59 552.59 o 13 1 1 116465.21 115134.18 1469.45 o 15 1 1 10825.10 10770.40 383.77 o 17 1 1 10166.03 9491.57 407.95 o 19 1 1 12645.37 12693.05 506.48 o 21 1 1 9985.43 10442.53 850.80 o 23 1 1 1778.60 2007.86 621.23 o 25 1 1 32545.63 35768.01 1998.87 o 27 1 1 96.10 -403.01 776.98 o -28 2 1 59.22 -1572.55 1597.91 o -26 2 1 926.36 604.86 739.38 o -24 2 1 4288.34 5490.94 670.37 o -22 2 1 1521.75 1303.05 577.97 o -20 2 1 15622.81 15168.27 523.83 o -18 2 1 905.43 400.64 369.53 o -16 2 1 1133.24 1543.51 344.54 o -14 2 1 861.92 833.72 416.40 o -12 2 1 16211.90 16000.57 488.22 o -10 2 1 5082.06 4827.22 261.71 o -8 2 1 17028.94 16530.89 344.00 o -6 2 1 45490.12 43402.47 681.04 o -4 2 1 90051.73 87736.75 1100.40 o -2 2 1 130984.65 131770.73 1626.12 o 0 2 1 176092.98 179621.62 2193.79 o 2 2 1 143767.88 144221.28 1911.33 o 4 2 1 234856.23 228873.09 2810.24 o 6 2 1 4772.94 4546.75 141.29 o 8 2 1 2377.11 2113.72 211.60 o 10 2 1 1712.60 2422.81 251.81 o 12 2 1 18315.37 17782.88 484.67 o 14 2 1 19.40 261.05 312.94 o 16 2 1 84694.78 82351.23 1308.58 o 18 2 1 55.11 -88.23 383.15 o 20 2 1 83131.23 83108.88 2310.93 o 22 2 1 267.60 195.86 588.01 o 24 2 1 2689.42 2114.65 657.90 o 26 2 1 26.39 -535.68 735.88 o -27 3 1 958.82 190.60 944.01 o -25 3 1 43787.42 45015.39 2286.62 o -23 3 1 4692.66 4407.80 581.96 o -21 3 1 3660.99 3460.45 482.02 o -19 3 1 4219.00 3952.54 440.54 o -17 3 1 98744.49 99189.88 1984.65 o -15 3 1 30737.04 30782.64 762.25 o -13 3 1 136877.67 133288.86 1972.66 o -11 3 1 4360.64 4304.22 271.24 o -9 3 1 291478.75 285329.81 3841.85 o -7 3 1 2993.99 3172.77 208.70 o -5 3 1 282365.81 290230.59 3783.64 o -3 3 1 4109.30 4565.37 192.92 o -1 3 1 7371.06 8547.83 193.54 o 1 3 1 30375.98 31952.70 444.54 o 3 3 1 90746.25 91427.54 1154.53 o 5 3 1 77.22 -58.71 194.61 o 7 3 1 171059.27 171844.89 2132.84 o 9 3 1 792.41 1238.91 262.33 o 11 3 1 38263.41 38363.18 831.82 o 13 3 1 2690.49 2574.67 322.00 o 15 3 1 2671.48 2585.00 356.01 o 17 3 1 6299.93 6771.01 494.55 o 19 3 1 26.93 182.58 427.15 o 21 3 1 606.74 1147.69 484.11 o 23 3 1 4769.70 5114.44 584.41 o 25 3 1 586.31 758.19 751.67 o 27 3 1 908.05 2465.35 1704.44 o -26 4 1 6498.70 6963.67 1013.36 o -24 4 1 1099.77 661.18 650.90 o -22 4 1 6108.49 7127.72 654.49 o -20 4 1 60779.80 61345.54 1321.84 o -18 4 1 51315.23 51014.61 940.87 o -16 4 1 201600.12 203479.20 2987.26 o -14 4 1 6294.63 6056.87 383.01 o -12 4 1 67013.92 67436.23 1083.75 o -10 4 1 25524.66 25291.55 519.26 o -8 4 1 83.21 238.48 232.47 o -6 4 1 106331.52 105967.32 1410.46 o -4 4 1 4390.46 3777.14 199.98 o -2 4 1 116227.09 119414.65 1508.37 o 0 4 1 162834.02 171942.34 2137.23 o 2 4 1 56662.11 58266.76 776.71 o 4 4 1 11635.24 10494.10 255.83 o 6 4 1 484.06 742.22 202.05 o 8 4 1 27449.03 28181.24 449.21 o 10 4 1 5057.38 5021.51 322.48 o 12 4 1 3646.16 4088.91 344.53 o 14 4 1 3762.87 4819.43 385.21 o 16 4 1 8532.59 8219.46 445.87 o 18 4 1 2361.10 2625.91 449.10 o 20 4 1 600.08 1123.76 494.24 o 22 4 1 66.28 381.32 547.08 o 24 4 1 448.09 677.73 646.95 o 26 4 1 49.90 1430.34 1172.92 o -25 5 1 8553.04 8785.71 1270.54 o -23 5 1 6608.46 7226.59 1008.25 o -21 5 1 182.81 45.39 605.62 o -19 5 1 7071.00 7276.11 598.36 o -17 5 1 18897.57 19463.94 645.77 o -15 5 1 57439.20 56825.38 1228.07 o -13 5 1 15551.43 16783.60 500.23 o -11 5 1 83854.77 82124.32 1290.36 o -9 5 1 5200.96 4962.19 344.29 o -7 5 1 159538.88 157819.06 2294.30 o -5 5 1 21206.41 20480.05 384.53 o -3 5 1 25268.79 24073.57 417.66 o -1 5 1 25732.61 26039.29 431.50 o 1 5 1 9646.35 9713.40 271.79 o 3 5 1 4952.16 4792.21 251.60 o 5 5 1 21473.85 22159.52 408.00 o 7 5 1 14341.40 15068.84 388.11 o 9 5 1 11200.07 11211.76 398.26 o 11 5 1 2271.24 2486.54 358.85 o 13 5 1 8506.51 9043.15 454.71 o 15 5 1 5208.16 5454.95 449.66 o 17 5 1 4912.91 5415.63 485.14 o 19 5 1 1158.24 1107.85 519.52 o 21 5 1 690.01 286.70 673.03 o 23 5 1 3348.51 3748.46 732.89 o -22 6 1 6577.32 6396.01 742.32 o -20 6 1 4081.10 4178.78 664.81 o -18 6 1 3213.41 3168.59 596.56 o -16 6 1 19269.18 19903.99 877.65 o -14 6 1 334.19 704.14 481.85 o -12 6 1 7247.33 6465.91 493.27 o -10 6 1 3229.09 3144.00 437.26 o -8 6 1 17400.25 18454.28 568.51 o -6 6 1 620.49 1059.67 374.03 o -4 6 1 27851.08 27347.53 877.21 o -2 6 1 6965.08 6667.39 383.22 o 0 6 1 67403.12 66153.66 1109.29 o 2 6 1 13882.86 13759.13 451.53 o 4 6 1 56851.67 58127.11 1006.87 o 6 6 1 19579.76 18782.44 608.62 o 8 6 1 16245.47 16364.97 887.41 o 10 6 1 404.38 499.74 514.43 o 12 6 1 20703.62 19898.88 710.84 o 14 6 1 3802.95 3664.26 514.42 o 16 6 1 1009.86 860.91 537.66 o 18 6 1 10459.73 10882.34 657.09 o 20 6 1 923.20 1847.13 665.27 o 22 6 1 3150.23 1765.52 993.22 o -19 7 1 296.26 243.08 778.71 o -17 7 1 1626.54 2306.48 736.85 o -15 7 1 3370.19 3955.39 694.46 o -13 7 1 10070.39 10210.15 716.74 o -11 7 1 6996.41 7340.93 1008.22 o -9 7 1 23558.07 24171.61 839.09 o -7 7 1 21476.98 21015.03 780.43 o -5 7 1 3.12 -146.59 515.50 o -3 7 1 8862.85 8298.57 471.72 o -1 7 1 21411.50 21529.51 586.22 o 1 7 1 541.28 350.71 416.90 o 3 7 1 5576.36 5338.64 449.24 o 5 7 1 881.63 549.00 565.42 o 7 7 1 2649.61 4431.59 598.65 o 9 7 1 21621.47 19144.57 778.54 o 11 7 1 1312.33 2368.25 627.70 o 13 7 1 2226.07 2084.63 643.40 o 15 7 1 7419.49 6862.78 728.70 o 17 7 1 7962.40 8119.17 783.31 o 19 7 1 3814.93 3846.98 835.13 o -16 8 1 2770.39 3056.95 821.35 o -14 8 1 872.85 955.53 772.72 o -12 8 1 52.61 204.57 737.30 o -10 8 1 2221.32 2011.20 722.68 o -8 8 1 596.11 650.31 671.77 o -6 8 1 3882.41 3970.16 671.51 o -4 8 1 3371.45 3508.47 789.49 o -2 8 1 4358.22 4826.69 682.54 o 0 8 1 686.04 -66.58 495.25 o 2 8 1 1928.83 1317.79 659.06 o 4 8 1 924.49 1591.45 643.39 o 6 8 1 270.99 572.89 840.55 o 8 8 1 13808.37 12834.12 794.86 o 10 8 1 1246.63 1612.66 715.24 o 12 8 1 20992.11 20204.65 1093.89 o 14 8 1 429.61 -284.42 791.47 o 16 8 1 8613.47 9458.54 908.49 o -13 9 1 274.05 -390.60 1679.08 o -11 9 1 270.11 562.54 1511.23 o -9 9 1 1073.53 2782.34 820.29 o -7 9 1 19.45 -119.09 779.51 o -5 9 1 2273.23 3171.38 785.28 o -3 9 1 3404.92 4304.16 757.60 o -1 9 1 6910.34 8646.70 1097.55 o 1 9 1 1084.51 1119.04 831.35 o 3 9 1 4979.41 6420.48 783.87 o 5 9 1 232.46 535.87 767.16 o 7 9 1 8351.83 10438.76 867.66 o 9 9 1 372.77 857.22 838.57 o 11 9 1 5139.68 5226.25 887.51 o -4 10 1 1079.29 2845.15 1170.06 o -2 10 1 1255.00 136.22 1030.69 o 0 10 1 84.28 787.85 1179.97 o 2 10 1 6349.78 7447.28 1119.04 o 4 10 1 1060.45 -1184.94 1184.94 o -28 0 2 5330.14 5696.42 1158.19 o -26 0 2 42567.33 46001.82 1728.64 o -24 0 2 12433.92 13138.51 1047.39 o -22 0 2 107501.72 114226.27 7959.14 o -20 0 2 3515.66 3147.73 754.68 o -18 0 2 161856.45 168798.89 7266.70 o -16 0 2 9.45 -427.66 427.66 o -14 0 2 2147.87 2898.70 346.22 o -12 0 2 2213.67 2126.54 290.96 o -10 0 2 6459.02 6339.80 370.49 o -8 0 2 1122.25 856.66 247.66 o -6 0 2 122.14 614.23 213.07 o -4 0 2 40.80 236.42 101.48 o -2 0 2 247.75 328.53 50.91 o 0 0 2 12.86 105.91 31.93 o 2 0 2 5380.40 5069.15 126.72 o 4 0 2 2018.83 1873.59 133.13 o 6 0 2 19361.06 19657.79 423.09 o 8 0 2 9428.38 9746.75 315.03 o 10 0 2 246.79 1114.04 285.40 o 12 0 2 12482.65 12301.35 418.44 o 14 0 2 60219.23 61466.10 1196.42 o 16 0 2 352.91 262.39 441.75 o 18 0 2 30079.90 33626.79 2909.22 o 20 0 2 49.14 -626.33 717.13 o 22 0 2 11909.29 11749.29 939.73 o 24 0 2 3280.73 3107.08 2029.10 o 26 0 2 860.56 162.31 1137.05 o -27 1 2 2117.63 1669.62 758.85 o -25 1 2 22078.64 23039.56 881.76 o -23 1 2 615.07 588.79 601.47 o -21 1 2 216.66 -446.47 530.46 o -19 1 2 1381.02 800.54 404.13 o -17 1 2 18143.27 17453.62 679.82 o -15 1 2 2743.35 2816.94 280.59 o -13 1 2 130463.19 124129.92 1731.58 o -11 1 2 13002.21 12952.84 337.93 o -9 1 2 154234.58 147342.83 1845.26 o -7 1 2 14971.95 14557.29 269.07 o -5 1 2 51970.85 50649.22 992.13 o -3 1 2 7803.95 7886.77 201.21 o -1 1 2 3770.10 5167.33 109.69 o 1 1 2 174.37 536.49 63.22 o 3 1 2 28283.86 27683.01 655.80 o 5 1 2 4899.69 4944.85 226.22 o 7 1 2 28146.68 26536.12 433.62 o 9 1 2 2939.46 3300.04 203.75 o 11 1 2 5550.40 5178.40 273.60 o 13 1 2 259.66 338.56 258.19 o 15 1 2 178.19 -77.42 327.71 o 17 1 2 1626.38 1533.59 379.13 o 19 1 2 461.75 213.48 422.77 o 21 1 2 5.72 -17.95 546.06 o 23 1 2 83.41 530.65 632.83 o 25 1 2 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