#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229852.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_2229852_Fobs loop_ _publ_author_name 'Din\,cer, Sebla' 'G\"on\"ulalan, Gonca' 'Tercan, Bar\?i\,s' 'H\"okelek, Tuncer' _publ_section_title ; 2-Methyl-5,6-dinitrobenzimidazolium chloride ; _journal_coeditor_code SU2261 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o806 _journal_page_last o807 _journal_volume 67 _journal_year 2011 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.9453 _cell_length_b 20.4691 _cell_length_c 10.4543 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7502 _[local]_cod_data_source_file su2261Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sebla in C 2 2 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.32 _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, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, 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 1477.56 1829.06 27.14 o 4 0 0 756.59 788.60 14.11 o 6 0 0 0.16 1.07 3.42 o 1 1 0 1622.88 1508.15 18.26 o 3 1 0 17.31 31.17 2.14 o 5 1 0 493.46 485.91 16.17 o 0 2 0 1208.09 1207.55 19.94 o 2 2 0 283.74 306.91 4.12 o 4 2 0 800.41 753.45 11.69 o 6 2 0 150.89 149.22 10.54 o 1 3 0 5.62 17.06 3.74 o 3 3 0 1637.76 1723.56 18.81 o 5 3 0 1945.85 1968.81 34.79 o 0 4 0 21704.22 20270.12 656.11 o 2 4 0 161.80 227.78 4.34 o 4 4 0 996.20 956.41 14.31 o 6 4 0 11.04 12.90 2.99 o 1 5 0 2674.64 2848.05 41.42 o 3 5 0 51.87 54.74 2.48 o 5 5 0 37.29 40.55 5.03 o 0 6 0 2096.07 2314.12 29.58 o 2 6 0 0.37 8.37 1.76 o 4 6 0 0.65 6.61 1.55 o 6 6 0 65.77 56.78 5.09 o 1 7 0 5171.68 5664.74 77.92 o 3 7 0 44.43 48.87 2.42 o 5 7 0 3085.82 3026.20 39.62 o 0 8 0 836.63 854.73 11.88 o 2 8 0 796.57 761.83 18.24 o 4 8 0 884.97 805.22 18.67 o 6 8 0 52.43 56.81 7.14 o 1 9 0 1727.25 1906.24 28.86 o 3 9 0 2523.74 2477.82 52.62 o 5 9 0 198.43 196.99 5.76 o 0 10 0 5421.18 5643.78 71.27 o 2 10 0 3246.67 3477.01 41.04 o 4 10 0 955.13 931.23 14.57 o 1 11 0 3089.35 2939.30 35.97 o 3 11 0 0.38 2.28 1.66 o 5 11 0 336.21 331.19 7.82 o 0 12 0 762.83 763.01 11.34 o 2 12 0 192.33 192.28 8.28 o 4 12 0 33.27 38.86 2.96 o 1 13 0 497.05 496.94 7.91 o 3 13 0 3375.54 3270.45 69.14 o 5 13 0 317.97 284.65 7.34 o 0 14 0 1220.17 1120.18 19.29 o 2 14 0 19.66 26.86 2.88 o 4 14 0 191.28 195.38 7.25 o 1 15 0 1169.23 1196.85 16.43 o 3 15 0 498.25 490.36 15.90 o 5 15 0 433.79 451.32 9.92 o 0 16 0 1185.21 1121.19 26.17 o 2 16 0 1132.04 1112.19 20.47 o 4 16 0 204.59 181.31 10.45 o 1 17 0 1695.22 1645.99 22.06 o 3 17 0 1199.23 1082.99 28.24 o 5 17 0 29.16 22.18 5.24 o 0 18 0 861.76 827.61 21.10 o 2 18 0 0.38 4.01 3.16 o 4 18 0 259.87 255.98 8.77 o 1 19 0 168.86 174.00 9.05 o 3 19 0 76.07 90.90 7.83 o 0 20 0 2.15 3.08 3.05 o 2 20 0 15.59 9.31 4.11 o 4 20 0 155.60 152.50 10.21 o 1 21 0 569.87 535.12 16.66 o 3 21 0 29.96 38.00 5.88 o 0 22 0 1332.59 1345.58 32.27 o 2 22 0 326.77 337.99 13.84 o 1 23 0 25.01 33.97 5.16 o 3 23 0 156.68 174.02 10.87 o 0 24 0 52.96 57.86 6.07 o 2 24 0 2.69 8.21 4.22 o 1 25 0 6.76 10.35 4.37 o 2 26 0 16.69 20.87 5.61 o 2 0 1 4915.37 5215.58 52.71 o 4 0 1 331.57 316.14 5.13 o 6 0 1 135.94 148.41 7.02 o -5 1 1 94.80 103.11 5.19 o -3 1 1 1868.00 1989.19 21.04 o -1 1 1 3403.59 3504.65 35.63 o 1 1 1 3499.00 3575.96 41.67 o 3 1 1 1819.88 1903.77 20.93 o 5 1 1 88.19 88.57 4.88 o -6 2 1 582.46 590.17 15.26 o -4 2 1 860.66 893.32 13.48 o -2 2 1 5063.96 5334.96 54.24 o 0 2 1 1264.57 1366.24 12.18 o 2 2 1 5170.80 5383.29 54.13 o 4 2 1 869.85 909.30 13.51 o 6 2 1 566.33 597.85 15.24 o -5 3 1 380.36 374.64 10.52 o -3 3 1 301.42 290.02 4.38 o -1 3 1 664.97 726.30 11.02 o 1 3 1 656.66 736.66 10.56 o 3 3 1 280.71 266.14 4.17 o 5 3 1 393.93 385.06 10.55 o -6 4 1 403.81 428.77 12.62 o -4 4 1 178.31 186.93 4.87 o -2 4 1 1513.95 1412.83 17.31 o 0 4 1 2978.16 2782.35 24.81 o 2 4 1 1491.82 1399.40 15.14 o 4 4 1 179.34 187.29 4.77 o 6 4 1 414.32 452.98 12.71 o -5 5 1 31.43 33.63 3.05 o -3 5 1 3192.07 3211.08 33.43 o -1 5 1 2990.12 3006.98 58.74 o 1 5 1 2966.01 3027.26 35.01 o 3 5 1 3132.33 3164.89 33.29 o 5 5 1 35.89 36.59 2.81 o -6 6 1 80.08 88.68 6.09 o -4 6 1 555.62 552.05 11.90 o -2 6 1 2565.05 2636.30 40.08 o 0 6 1 1229.52 1157.05 10.83 o 2 6 1 2607.39 2695.55 32.76 o 4 6 1 563.18 577.86 14.03 o 6 6 1 83.56 87.84 5.83 o -5 7 1 556.13 562.63 12.03 o -3 7 1 495.67 492.12 8.52 o -1 7 1 1509.73 1524.18 34.34 o 1 7 1 1564.30 1594.50 22.73 o 3 7 1 504.37 493.64 8.29 o 5 7 1 541.86 531.96 10.20 o -4 8 1 353.74 339.62 7.21 o -2 8 1 1939.98 2071.43 33.32 o 0 8 1 4322.37 4224.04 37.82 o 2 8 1 2013.20 2227.05 26.16 o 4 8 1 349.05 333.10 6.99 o 6 8 1 579.16 605.40 21.42 o -5 9 1 442.11 424.05 8.99 o -3 9 1 999.89 1022.25 17.87 o -1 9 1 3785.51 3828.11 48.30 o 1 9 1 3760.53 3786.90 40.78 o 3 9 1 964.45 976.50 14.44 o 5 9 1 425.77 419.63 8.81 o -4 10 1 279.59 285.41 6.63 o -2 10 1 1367.46 1334.14 30.24 o 0 10 1 265.56 343.86 4.13 o 2 10 1 1334.30 1299.16 23.03 o 4 10 1 280.23 273.95 6.63 o -5 11 1 209.04 213.41 7.61 o -3 11 1 170.58 151.66 5.52 o -1 11 1 986.24 1095.67 26.65 o 1 11 1 1025.19 1112.03 16.51 o 3 11 1 163.41 151.89 4.34 o 5 11 1 217.54 214.13 6.12 o -4 12 1 475.61 449.79 9.06 o -2 12 1 770.73 725.82 20.00 o 0 12 1 700.34 769.66 8.10 o 2 12 1 791.25 773.98 12.84 o 4 12 1 481.89 446.88 8.80 o -5 13 1 151.36 162.14 5.53 o -3 13 1 611.49 566.80 17.56 o -1 13 1 1196.66 1179.41 16.06 o 1 13 1 1211.39 1195.21 16.12 o 3 13 1 609.75 590.82 12.24 o 5 13 1 151.91 158.05 5.31 o -4 14 1 25.72 26.55 2.72 o -2 14 1 154.09 134.70 5.07 o 0 14 1 0.82 3.31 0.89 o 2 14 1 162.69 144.65 4.91 o 4 14 1 26.05 26.65 2.58 o -5 15 1 190.68 201.79 6.45 o -3 15 1 1013.89 913.23 24.83 o -1 15 1 382.49 361.96 7.67 o 1 15 1 368.64 369.01 6.78 o 3 15 1 980.98 930.77 24.50 o 5 15 1 195.11 204.00 6.30 o -4 16 1 445.82 425.47 15.48 o -2 16 1 268.27 278.66 11.00 o 0 16 1 185.94 193.05 5.92 o 2 16 1 281.31 297.94 20.92 o 4 16 1 447.93 423.76 11.13 o -5 17 1 32.29 35.76 5.99 o -3 17 1 578.00 527.55 17.87 o -1 17 1 1305.46 1292.05 17.69 o 1 17 1 1292.11 1237.25 17.63 o 3 17 1 596.19 560.88 18.08 o 5 17 1 34.03 40.71 6.25 o -4 18 1 51.70 50.24 6.72 o -2 18 1 116.12 130.48 8.66 o 0 18 1 3944.93 3698.71 53.89 o 2 18 1 123.44 119.66 10.55 o 4 18 1 51.61 52.28 4.63 o -3 19 1 70.96 76.13 7.51 o -1 19 1 361.25 350.33 12.50 o 1 19 1 345.57 312.73 14.44 o 3 19 1 70.64 78.82 7.35 o -4 20 1 165.85 161.36 10.70 o -2 20 1 350.51 354.05 13.99 o 0 20 1 176.29 191.06 6.21 o 2 20 1 344.01 348.49 13.40 o 4 20 1 165.20 167.91 7.26 o -3 21 1 98.18 92.18 7.94 o -1 21 1 129.66 122.38 8.48 o 1 21 1 129.65 131.01 7.55 o 3 21 1 102.12 102.90 7.89 o -2 22 1 91.00 92.99 7.79 o 0 22 1 34.27 21.03 3.10 o 2 22 1 91.01 89.86 7.12 o -3 23 1 101.34 94.81 8.91 o -1 23 1 181.13 184.39 10.14 o 1 23 1 183.40 182.03 9.29 o 3 23 1 106.92 94.83 8.00 o -2 24 1 184.92 199.12 10.87 o 0 24 1 114.32 123.32 9.65 o 2 24 1 176.27 177.38 10.37 o -1 25 1 1.94 -3.57 4.01 o 1 25 1 1.56 4.38 3.66 o 0 0 2 9128.39 8799.02 104.78 o 2 0 2 0.31 2.11 0.70 o 4 0 2 371.27 345.53 7.15 o 6 0 2 105.53 117.90 6.26 o -5 1 2 294.46 287.74 9.00 o -3 1 2 1509.83 1598.54 17.75 o -1 1 2 27997.61 28757.96 331.77 o 1 1 2 27795.32 29135.30 294.87 o 3 1 2 1543.06 1602.93 17.67 o 5 1 2 310.44 298.94 9.00 o -6 2 2 273.02 280.57 9.91 o -4 2 2 1109.43 1118.03 16.17 o -2 2 2 989.81 1114.11 14.11 o 0 2 2 175.57 202.26 2.96 o 2 2 2 995.68 1098.05 12.22 o 4 2 2 1117.85 1127.79 16.14 o 6 2 2 273.32 279.12 9.75 o -5 3 2 174.02 169.88 6.72 o -3 3 2 537.64 492.87 6.70 o -1 3 2 2928.02 2893.21 26.42 o 1 3 2 2973.18 2978.54 33.72 o 3 3 2 515.11 477.44 6.42 o 5 3 2 157.54 157.54 6.47 o -6 4 2 215.01 238.36 8.94 o -4 4 2 877.28 838.00 13.17 o -2 4 2 94.92 100.61 5.19 o 0 4 2 2059.40 2159.87 19.35 o 2 4 2 96.92 103.33 2.68 o 4 4 2 896.47 863.09 13.04 o 6 4 2 215.13 221.31 8.56 o -5 5 2 225.24 242.30 6.16 o -3 5 2 697.88 692.01 8.88 o -1 5 2 2400.94 2318.82 33.17 o 1 5 2 2345.75 2359.98 34.19 o 3 5 2 720.41 705.43 8.70 o 5 5 2 213.55 208.21 5.70 o -4 6 2 1381.77 1354.45 19.18 o -2 6 2 566.73 615.62 11.54 o 0 6 2 3641.78 3809.21 33.97 o 2 6 2 570.46 617.83 7.48 o 4 6 2 1358.05 1326.09 28.95 o 6 6 2 178.55 179.94 7.67 o -5 7 2 11.39 6.60 2.21 o -3 7 2 385.34 368.27 8.66 o -1 7 2 468.04 481.24 7.96 o 1 7 2 449.36 421.47 7.57 o 3 7 2 375.57 363.36 7.77 o 5 7 2 8.27 5.73 1.78 o -4 8 2 2793.32 2644.56 35.31 o -2 8 2 60.40 74.85 3.88 o 0 8 2 1660.23 1712.52 16.98 o 2 8 2 59.17 68.77 2.01 o 4 8 2 2871.33 2768.77 35.14 o 6 8 2 253.19 260.17 12.76 o -5 9 2 796.38 799.78 13.77 o -3 9 2 584.70 592.61 12.87 o -1 9 2 2701.04 2874.66 35.38 o 1 9 2 2658.23 2906.76 31.44 o 3 9 2 560.43 559.82 9.37 o 5 9 2 789.54 791.79 13.50 o -4 10 2 764.63 756.17 12.66 o -2 10 2 977.90 1076.46 16.64 o 0 10 2 49.15 23.89 1.13 o 2 10 2 983.22 1085.87 14.67 o 4 10 2 724.66 729.39 12.17 o 6 10 2 5.71 6.15 3.48 o -5 11 2 277.43 268.92 7.12 o -3 11 2 459.51 460.94 11.03 o -1 11 2 2189.27 2141.16 26.84 o 1 11 2 2179.68 2122.78 26.08 o 3 11 2 481.88 494.71 8.55 o 5 11 2 267.76 266.64 6.86 o -4 12 2 1723.06 1633.13 28.44 o -2 12 2 136.01 136.02 8.32 o 0 12 2 592.54 589.09 7.11 o 2 12 2 134.97 148.36 5.30 o 4 12 2 1754.58 1649.01 23.14 o -5 13 2 36.26 40.51 3.44 o -3 13 2 42.38 40.84 5.65 o -1 13 2 525.30 527.60 8.42 o 1 13 2 525.00 525.99 8.53 o 3 13 2 38.46 43.69 3.04 o 5 13 2 33.92 44.20 3.32 o -4 14 2 984.30 978.61 26.36 o -2 14 2 293.93 293.33 8.20 o 0 14 2 341.12 351.15 8.00 o 2 14 2 295.89 306.77 7.57 o 4 14 2 968.13 948.24 15.25 o -5 15 2 38.63 29.69 5.89 o -3 15 2 59.99 51.48 6.43 o -1 15 2 1267.68 1230.58 16.70 o 1 15 2 1233.24 1174.00 20.91 o 3 15 2 62.44 53.24 3.70 o 5 15 2 38.02 36.10 4.07 o -4 16 2 985.41 947.38 26.62 o -2 16 2 98.42 88.57 5.64 o 0 16 2 2405.94 2349.87 35.51 o 2 16 2 98.29 86.58 6.67 o 4 16 2 996.09 943.85 18.97 o -5 17 2 17.66 14.98 5.34 o -3 17 2 85.63 66.48 7.21 o -1 17 2 859.58 846.56 12.81 o 1 17 2 889.99 842.75 12.90 o 3 17 2 81.16 68.72 6.56 o 5 17 2 18.85 17.47 4.91 o -4 18 2 293.51 279.77 13.08 o -2 18 2 591.01 539.31 17.96 o 0 18 2 458.86 439.41 9.88 o 2 18 2 588.07 552.43 12.28 o 4 18 2 284.61 284.72 9.45 o -3 19 2 146.26 143.47 9.59 o -1 19 2 411.57 454.91 15.67 o 1 19 2 409.39 417.91 9.82 o 3 19 2 149.06 146.00 8.68 o -4 20 2 58.33 61.28 7.88 o -2 20 2 28.16 24.59 5.69 o 0 20 2 52.29 54.89 4.66 o 2 20 2 28.56 25.82 4.63 o 4 20 2 54.39 59.24 4.94 o -3 21 2 103.42 103.58 9.34 o -1 21 2 194.58 200.87 10.56 o 1 21 2 202.35 210.99 9.68 o 3 21 2 98.27 94.19 7.86 o -2 22 2 93.96 94.32 8.29 o 0 22 2 181.60 171.16 6.30 o 2 22 2 92.85 99.49 7.62 o -3 23 2 63.52 66.37 8.08 o -1 23 2 233.18 242.28 11.97 o 1 23 2 230.71 238.83 10.77 o 3 23 2 67.45 66.45 7.44 o -2 24 2 61.06 67.15 8.15 o 0 24 2 0.14 -2.24 2.24 o 2 24 2 60.78 58.33 6.83 o -1 25 2 341.12 366.61 15.19 o 1 25 2 350.23 360.53 13.99 o 2 0 3 1225.68 1529.15 16.65 o 4 0 3 973.36 1002.72 14.73 o 6 0 3 468.09 489.78 13.56 o -5 1 3 1269.54 1224.12 27.17 o -3 1 3 877.32 924.36 11.36 o -1 1 3 8900.21 9405.00 107.91 o 1 1 3 8872.18 9310.78 93.14 o 3 1 3 897.86 958.29 12.70 o 5 1 3 1243.16 1168.44 29.82 o -6 2 3 159.56 161.83 7.45 o -4 2 3 107.63 116.07 3.15 o -2 2 3 1994.10 1925.74 28.32 o 0 2 3 2836.06 2956.76 25.18 o 2 2 3 2037.18 1959.97 19.86 o 4 2 3 104.02 114.63 3.66 o 6 2 3 168.55 159.70 7.25 o -5 3 3 334.38 319.21 9.65 o -3 3 3 1313.77 1349.49 15.68 o -1 3 3 2034.32 2024.59 22.16 o 1 3 3 2071.05 2040.06 18.68 o 3 3 3 1343.61 1378.12 13.62 o 5 3 3 338.75 330.23 7.25 o -6 4 3 215.85 231.27 12.60 o -4 4 3 576.08 586.11 10.18 o -2 4 3 2715.47 2736.02 32.29 o 0 4 3 5738.00 5696.50 60.10 o 2 4 3 2621.77 2642.16 24.67 o 4 4 3 571.62 575.22 9.81 o 6 4 3 217.57 226.07 14.53 o -5 5 3 359.99 351.81 10.17 o -3 5 3 261.33 256.90 5.06 o -1 5 3 1483.21 1539.21 18.32 o 1 5 3 1440.21 1499.08 14.18 o 3 5 3 256.76 247.21 4.16 o 5 5 3 352.75 348.02 7.63 o -4 6 3 54.58 54.86 3.20 o -2 6 3 1500.58 1416.44 23.60 o 0 6 3 6213.88 6316.42 66.56 o 2 6 3 1528.19 1461.67 13.93 o 4 6 3 53.46 54.70 2.79 o 6 6 3 711.31 749.30 24.74 o -5 7 3 54.41 51.32 4.18 o -3 7 3 447.25 476.19 10.73 o -1 7 3 5230.57 5254.27 83.25 o 1 7 3 5281.35 5344.41 53.55 o 3 7 3 481.48 503.97 6.82 o 5 7 3 59.20 50.36 3.29 o -4 8 3 391.56 370.33 7.97 o -2 8 3 1283.80 1266.85 30.08 o 0 8 3 3931.55 4217.11 45.25 o 2 8 3 1270.95 1288.92 16.48 o 4 8 3 397.02 373.22 7.43 o 6 8 3 418.35 406.70 16.51 o -5 9 3 295.57 272.83 7.24 o -3 9 3 2091.52 2040.13 36.01 o -1 9 3 481.52 458.55 7.24 o 1 9 3 453.82 443.79 6.72 o 3 9 3 2069.10 2029.58 29.56 o 5 9 3 305.99 306.10 7.12 o -4 10 3 432.11 451.96 13.50 o -2 10 3 495.11 532.19 11.56 o 0 10 3 1743.39 1820.44 23.33 o 2 10 3 489.69 515.62 8.14 o 4 10 3 427.51 453.47 8.64 o -5 11 3 100.93 92.75 4.48 o -3 11 3 579.34 560.21 17.72 o -1 11 3 974.84 967.16 14.25 o 1 11 3 953.93 937.10 12.25 o 3 11 3 591.64 577.09 9.60 o 5 11 3 96.54 92.75 7.02 o -4 12 3 12.67 12.00 2.85 o -2 12 3 1287.86 1234.27 22.65 o 0 12 3 7.22 14.71 2.26 o 2 12 3 1301.86 1286.72 23.50 o 4 12 3 13.55 16.30 2.04 o -5 13 3 16.74 17.45 2.74 o -3 13 3 214.43 214.62 11.45 o -1 13 3 310.09 283.85 5.61 o 1 13 3 329.88 299.62 5.90 o 3 13 3 227.95 221.19 5.50 o 5 13 3 17.43 11.51 2.09 o -4 14 3 185.01 192.75 10.52 o -2 14 3 932.10 940.61 18.31 o 0 14 3 95.66 95.11 4.45 o 2 14 3 921.80 949.48 13.92 o 4 14 3 181.75 191.02 5.38 o -5 15 3 153.57 158.01 10.48 o -3 15 3 180.78 198.22 10.79 o -1 15 3 540.72 564.56 9.15 o 1 15 3 517.46 520.00 9.19 o 3 15 3 178.19 192.47 6.45 o 5 15 3 146.19 153.24 8.25 o -4 16 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