#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222869.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_2222869_Fobs loop_ _publ_author_name 'Liu, Jie' 'Wei, Xilian' 'Wei, Zengbin' 'Liu, Jiuqiang' 'Zheng, Liqiang' _publ_section_title ; 3,3'-Dimethyl-1,1'-methylenediimidazolium dibromide ; _journal_coeditor_code RZ2350 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2027 _journal_volume 65 _journal_year 2009 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.672 _cell_angle_gamma 90.000 _cell_length_a 4.7310 _cell_length_b 11.3861 _cell_length_c 11.8419 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file rz2350Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090323a in P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.22 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 204.32 259.30 9.24 o 2 0 0 195.42 155.62 11.85 o 3 0 0 1929.07 1963.50 40.79 o 4 0 0 2226.76 2189.65 48.12 o 5 0 0 4.14 13.96 16.78 o 1 1 0 3076.68 3258.49 24.55 o 2 1 0 10011.74 10353.35 147.96 o 3 1 0 741.88 688.29 15.25 o 4 1 0 217.91 222.90 11.88 o 5 1 0 340.60 346.20 47.92 o 0 2 0 4691.13 5035.08 93.43 o 1 2 0 13625.83 14216.54 173.28 o 2 2 0 599.23 617.99 9.17 o 3 2 0 3391.24 3368.94 38.95 o 4 2 0 1081.54 1059.26 22.02 o 5 2 0 41.54 38.51 14.74 o 1 3 0 9547.36 9955.65 107.16 o 2 3 0 3628.18 3567.68 48.98 o 3 3 0 969.91 990.27 33.53 o 4 3 0 80.82 74.31 10.05 o 5 3 0 605.51 664.57 25.91 o 0 4 0 9210.62 9364.78 69.92 o 1 4 0 5286.93 5533.64 39.03 o 2 4 0 348.36 343.11 8.17 o 3 4 0 2695.35 2785.05 56.67 o 4 4 0 656.77 653.21 21.24 o 5 4 0 77.30 82.38 17.05 o 1 5 0 3699.40 3767.89 53.98 o 2 5 0 3250.47 3218.50 69.92 o 3 5 0 715.38 751.36 27.15 o 4 5 0 92.08 83.44 10.41 o 5 5 0 361.70 396.46 76.10 o 0 6 0 6405.00 6840.62 49.15 o 1 6 0 2396.64 2428.71 45.74 o 2 6 0 156.93 179.58 8.19 o 3 6 0 1621.77 1691.11 59.92 o 4 6 0 671.20 711.72 63.85 o 5 6 0 7.53 18.55 14.70 o 1 7 0 1709.58 1642.85 47.66 o 2 7 0 2524.36 2668.60 76.45 o 3 7 0 382.83 393.70 22.99 o 4 7 0 103.40 91.58 17.51 o 0 8 0 5663.15 5755.76 49.55 o 1 8 0 529.65 536.25 14.62 o 2 8 0 50.55 50.05 9.26 o 3 8 0 792.05 862.77 43.84 o 4 8 0 404.14 464.46 45.81 o 1 9 0 1037.81 1035.68 27.57 o 2 9 0 1208.32 1301.81 68.89 o 3 9 0 140.05 126.09 18.94 o 4 9 0 13.38 16.20 13.56 o 0 10 0 712.08 702.98 20.14 o 1 10 0 1184.60 1235.68 53.74 o 2 10 0 126.59 131.25 14.54 o 3 10 0 414.34 554.07 40.59 o 1 11 0 295.17 312.70 18.22 o 2 11 0 740.44 753.48 87.76 o 3 11 0 64.97 62.59 16.13 o 0 12 0 1706.59 1651.46 50.23 o 1 12 0 28.26 27.69 10.67 o 2 12 0 9.75 13.70 13.80 o 1 13 0 185.42 198.90 19.68 o -5 0 1 1.57 3.42 19.69 o -4 0 1 9.14 5.32 15.47 o -3 0 1 0.69 5.32 8.84 o -2 0 1 201.74 196.01 13.96 o -1 0 1 71.70 99.66 8.44 o 0 0 1 30.84 39.08 2.81 o 1 0 1 915.25 1037.67 25.42 o 2 0 1 455.33 485.78 20.39 o 3 0 1 39.50 33.66 20.50 o 4 0 1 140.35 148.23 12.56 o 5 0 1 222.43 178.43 18.28 o -5 1 1 19.79 7.53 14.67 o -4 1 1 41.16 40.03 8.37 o -3 1 1 19.12 18.60 7.74 o -2 1 1 99.43 112.15 8.19 o -1 1 1 883.07 979.10 13.44 o 0 1 1 348.87 381.65 3.85 o 1 1 1 287.43 276.94 4.30 o 2 1 1 643.67 594.24 9.01 o 3 1 1 441.26 411.91 9.65 o 4 1 1 4.57 6.12 6.54 o 5 1 1 9.33 -13.06 15.97 o -5 2 1 34.56 34.86 22.20 o -4 2 1 1.71 -2.22 6.68 o -3 2 1 35.49 35.35 5.54 o -2 2 1 124.96 138.14 5.79 o -1 2 1 1512.15 1610.30 11.15 o 0 2 1 50.01 48.74 3.08 o 1 2 1 3394.05 3615.13 37.06 o 2 2 1 4.35 3.75 3.40 o 3 2 1 3.72 3.92 4.49 o 4 2 1 283.21 272.03 22.24 o 5 2 1 76.62 93.09 14.55 o -5 3 1 10.08 21.48 15.16 o -4 3 1 36.05 38.24 6.99 o -3 3 1 87.59 97.22 7.90 o -2 3 1 9.15 9.40 4.72 o -1 3 1 111.94 111.14 4.76 o 0 3 1 817.05 817.84 22.70 o 1 3 1 1356.22 1476.02 11.97 o 2 3 1 2.88 3.96 4.50 o 3 3 1 309.00 294.63 8.78 o 4 3 1 58.13 51.39 9.19 o 5 3 1 31.20 34.51 11.15 o -5 4 1 16.45 14.50 15.59 o -4 4 1 0.63 -0.37 9.34 o -3 4 1 32.64 40.53 7.12 o -2 4 1 403.18 443.43 8.41 o -1 4 1 58.18 62.66 4.63 o 0 4 1 64.00 65.75 3.86 o 1 4 1 26.13 35.73 2.66 o 2 4 1 2171.97 2248.53 41.69 o 3 4 1 247.82 243.36 8.81 o 4 4 1 196.35 201.43 13.07 o 5 4 1 25.82 36.79 13.71 o -5 5 1 0.70 13.44 16.43 o -4 5 1 7.03 21.06 12.02 o -3 5 1 5.81 3.60 6.90 o -2 5 1 140.86 136.84 5.97 o -1 5 1 2.01 4.13 4.81 o 0 5 1 339.88 356.53 7.03 o 1 5 1 5.12 13.74 3.07 o 2 5 1 521.67 513.15 10.26 o 3 5 1 48.72 52.81 9.38 o 4 5 1 46.54 49.04 10.70 o 5 5 1 8.82 12.93 16.09 o -5 6 1 12.40 8.69 17.11 o -4 6 1 6.97 8.94 16.98 o -3 6 1 28.27 17.93 6.69 o -2 6 1 33.05 25.08 4.18 o -1 6 1 208.13 235.96 7.59 o 0 6 1 138.00 147.71 6.35 o 1 6 1 552.35 548.16 11.60 o 2 6 1 7.13 12.30 5.59 o 3 6 1 33.97 25.52 8.90 o 4 6 1 228.68 224.71 13.39 o -4 7 1 3.38 2.46 13.29 o -3 7 1 0.83 -3.34 8.57 o -2 7 1 43.61 43.50 8.25 o -1 7 1 69.98 67.77 6.49 o 0 7 1 1.36 -2.08 5.00 o 1 7 1 39.32 40.67 5.22 o 2 7 1 289.19 319.30 20.62 o 3 7 1 38.86 40.05 10.58 o 4 7 1 24.28 20.13 15.86 o -4 8 1 0.47 -7.28 15.70 o -3 8 1 0.70 -5.54 10.05 o -2 8 1 47.11 52.03 9.27 o -1 8 1 4.38 5.88 6.00 o 0 8 1 4.05 7.37 5.29 o 1 8 1 146.61 162.16 9.64 o 2 8 1 318.92 318.21 13.59 o 3 8 1 76.81 58.92 10.05 o 4 8 1 35.60 35.36 18.59 o -4 9 1 0.10 0.27 18.94 o -3 9 1 1.60 -9.28 14.68 o -2 9 1 0.04 5.70 11.85 o -1 9 1 105.84 99.61 9.49 o 0 9 1 18.92 17.63 6.23 o 1 9 1 47.16 42.81 8.69 o 2 9 1 4.57 -3.00 10.85 o 3 9 1 197.18 199.13 21.67 o 4 9 1 0.63 11.77 14.94 o -3 10 1 39.90 19.08 14.27 o -2 10 1 70.92 66.58 10.07 o -1 10 1 154.15 146.51 10.59 o 0 10 1 4.37 5.89 8.35 o 1 10 1 337.00 337.88 15.74 o 2 10 1 6.63 7.22 10.44 o 3 10 1 9.39 3.93 13.62 o -3 11 1 0.01 -2.24 19.14 o -2 11 1 0.02 -1.74 10.12 o -1 11 1 52.14 54.17 13.56 o 0 11 1 0.50 -7.84 17.28 o 1 11 1 2.55 1.32 10.06 o 2 11 1 22.78 21.87 11.89 o 3 11 1 45.51 39.97 14.25 o -2 12 1 30.61 19.45 20.75 o -1 12 1 1.46 -1.82 11.68 o 0 12 1 1.86 5.45 11.30 o 1 12 1 6.12 -5.76 13.26 o 2 12 1 85.35 73.85 15.62 o -1 13 1 0.16 -0.08 12.28 o 0 13 1 6.59 16.14 16.23 o 1 13 1 3.24 -6.03 15.77 o -5 0 2 889.28 1033.79 46.42 o -4 0 2 441.84 448.58 28.13 o -3 0 2 3.91 -3.72 12.76 o -2 0 2 5291.90 5206.03 60.88 o -1 0 2 23171.26 22698.72 209.52 o 0 0 2 1393.02 1518.68 10.33 o 1 0 2 579.68 549.83 12.21 o 2 0 2 6018.09 6088.33 98.71 o 3 0 2 2050.86 2190.80 32.00 o 4 0 2 68.61 64.04 11.44 o 5 0 2 125.45 133.52 21.60 o -5 1 2 0.07 6.51 11.73 o -4 1 2 720.32 721.99 37.26 o -3 1 2 4313.27 4496.90 199.32 o -2 1 2 898.54 815.14 16.57 o -1 1 2 1358.18 1444.45 11.59 o 0 1 2 4119.82 4310.53 54.35 o 1 1 2 15464.39 17164.12 59.57 o 2 1 2 8.27 13.70 3.48 o 3 1 2 791.19 783.62 19.94 o 4 1 2 924.62 952.67 30.82 o 5 1 2 240.55 198.65 15.95 o -5 2 2 622.02 665.75 20.30 o -4 2 2 737.29 720.80 18.49 o -3 2 2 96.74 98.52 6.78 o -2 2 2 5529.52 5358.72 29.99 o -1 2 2 8302.61 8679.02 42.75 o 0 2 2 4350.20 4672.79 21.27 o 1 2 2 8777.91 9330.76 74.48 o 2 2 2 3594.36 3664.24 22.25 o 3 2 2 1140.29 1101.86 14.73 o 4 2 2 3.26 -1.48 8.89 o 5 2 2 212.64 190.08 23.11 o -5 3 2 1.53 -5.32 16.38 o -4 3 2 913.57 899.66 19.66 o -3 3 2 1935.90 2000.88 23.29 o -2 3 2 1965.80 1915.52 26.05 o -1 3 2 447.57 429.23 14.96 o 0 3 2 14034.60 14329.74 145.46 o 1 3 2 1471.55 1357.45 31.18 o 2 3 2 1148.32 1262.54 13.60 o 3 3 2 1214.54 1265.30 42.23 o 4 3 2 900.82 900.34 28.87 o 5 3 2 98.07 98.55 15.15 o -5 4 2 235.29 265.93 31.14 o -4 4 2 1175.41 1197.78 28.74 o -3 4 2 217.14 229.94 13.13 o -2 4 2 4216.92 4258.11 59.26 o -1 4 2 6127.61 5978.11 115.68 o 0 4 2 359.69 344.64 10.22 o 1 4 2 839.02 796.60 9.91 o 2 4 2 5690.12 5963.72 63.46 o 3 4 2 690.89 667.92 38.98 o 4 4 2 7.15 2.51 8.84 o 5 4 2 75.98 93.91 15.32 o -5 5 2 0.03 -3.51 11.72 o -4 5 2 653.00 676.83 45.71 o -3 5 2 1742.18 1740.78 91.37 o -2 5 2 1061.75 1059.50 14.85 o -1 5 2 526.75 494.20 10.14 o 0 5 2 5943.80 5886.12 47.16 o 1 5 2 2699.59 2698.24 33.05 o 2 5 2 225.47 242.82 13.22 o 3 5 2 554.35 557.19 16.31 o 4 5 2 867.46 882.87 43.64 o 5 5 2 55.16 66.21 17.42 o -5 6 2 421.40 421.22 25.16 o -4 6 2 182.80 198.90 23.36 o -3 6 2 4.08 -1.44 8.63 o -2 6 2 3319.50 3351.84 40.30 o -1 6 2 3090.96 2912.05 68.90 o 0 6 2 1087.64 1124.07 13.20 o 1 6 2 2180.45 2386.47 38.02 o 2 6 2 2404.72 2499.78 82.54 o 3 6 2 334.91 345.95 13.70 o 4 6 2 12.81 13.77 13.29 o -4 7 2 365.11 380.42 30.84 o -3 7 2 1142.27 1228.96 68.97 o -2 7 2 558.16 560.64 44.96 o -1 7 2 406.81 394.86 9.89 o 0 7 2 2061.82 1943.76 18.57 o 1 7 2 2993.35 3102.03 29.26 o 2 7 2 1.12 1.08 8.00 o 3 7 2 241.56 256.07 15.78 o 4 7 2 441.83 473.98 27.11 o -4 8 2 338.24 314.93 35.26 o -3 8 2 57.22 62.21 11.56 o -2 8 2 1277.96 1343.43 54.68 o -1 8 2 2828.81 2816.93 40.53 o 0 8 2 11.45 6.45 5.97 o 1 8 2 288.61 305.52 13.31 o 2 8 2 1490.37 1611.25 47.60 o 3 8 2 497.58 501.86 24.74 o 4 8 2 23.75 27.38 11.39 o -4 9 2 143.05 128.55 18.48 o -3 9 2 727.96 853.49 26.41 o -2 9 2 238.34 241.89 13.41 o -1 9 2 158.93 155.67 8.53 o 0 9 2 1413.95 1398.89 18.26 o 1 9 2 987.38 989.49 42.44 o 2 9 2 66.83 56.77 11.86 o 3 9 2 279.17 267.84 15.98 o 4 9 2 169.07 186.80 37.02 o -3 10 2 26.11 51.49 17.58 o -2 10 2 503.38 549.32 18.32 o -1 10 2 1115.51 1193.52 50.70 o 0 10 2 279.03 275.06 12.12 o 1 10 2 853.60 865.58 21.64 o 2 10 2 337.70 402.69 30.49 o 3 10 2 211.74 211.06 14.91 o -3 11 2 379.74 422.36 39.78 o -2 11 2 59.17 76.59 12.76 o -1 11 2 47.50 56.43 10.37 o 0 11 2 588.02 608.72 17.47 o 1 11 2 543.78 540.34 21.81 o 2 11 2 15.04 7.70 17.13 o 3 11 2 112.22 125.01 22.30 o -2 12 2 318.02 361.34 25.20 o -1 12 2 670.16 675.24 35.56 o 0 12 2 6.40 4.09 13.92 o 1 12 2 22.80 34.41 12.66 o 2 12 2 398.60 407.76 23.43 o -1 13 2 47.74 57.67 16.90 o 0 13 2 181.96 216.64 19.80 o 1 13 2 260.84 243.45 18.18 o -4 0 3 209.03 199.52 19.59 o -3 0 3 46.23 15.17 11.25 o -2 0 3 385.39 415.73 18.18 o -1 0 3 3782.44 4059.52 40.34 o 0 0 3 5959.48 6165.69 109.59 o 1 0 3 35.93 32.98 3.51 o 2 0 3 345.81 373.24 18.44 o 3 0 3 1374.12 1443.30 22.69 o 4 0 3 416.72 403.77 28.53 o 5 0 3 25.13 8.34 14.77 o -5 1 3 4.89 5.83 9.85 o -4 1 3 4.60 7.27 7.19 o -3 1 3 532.50 538.67 17.79 o -2 1 3 1055.56 1044.51 18.05 o -1 1 3 338.49 319.31 6.41 o 0 1 3 77.55 79.58 2.85 o 1 1 3 2620.06 2722.17 33.41 o 2 1 3 1870.37 1896.53 27.05 o 3 1 3 0.58 -3.23 4.65 o 4 1 3 170.77 183.92 14.68 o 5 1 3 220.65 201.98 16.62 o -5 2 3 0.61 -7.66 9.62 o -4 2 3 237.08 246.96 12.95 o -3 2 3 277.30 275.23 8.87 o -2 2 3 38.58 37.54 3.62 o -1 2 3 1034.82 1042.42 26.17 o 0 2 3 4381.07 4526.44 20.85 o 1 2 3 387.44 397.75 6.21 o 2 2 3 305.41 274.63 9.90 o 3 2 3 1671.23 1779.78 51.11 o 4 2 3 247.26 238.80 30.36 o 5 2 3 10.39 22.30 19.09 o -5 3 3 45.95 33.34 12.36 o -4 3 3 52.40 46.15 13.24 o -3 3 3 58.49 45.22 9.67 o -2 3 3 2126.20 2226.08 47.66 o -1 3 3 131.57 109.03 5.69 o 0 3 3 694.93 755.25 9.83 o 1 3 3 846.03 793.38 11.67 o 2 3 3 1448.69 1448.43 19.96 o 3 3 3 78.12 76.72 8.50 o 4 3 3 297.84 299.60 14.61 o 5 3 3 175.65 189.37 23.21 o -5 4 3 54.53 41.29 24.71 o -4 4 3 25.91 28.65 11.10 o -3 4 3 450.85 453.37 17.33 o -2 4 3 48.85 57.34 6.55 o -1 4 3 639.81 597.35 11.14 o 0 4 3 2967.89 2986.97 22.68 o 1 4 3 1648.33 1770.49 39.81 o 2 4 3 2373.88 2640.52 74.11 o 3 4 3 292.94 293.00 11.47 o 4 4 3 345.80 347.70 15.66 o 5 4 3 2.61 5.55 14.05 o -5 5 3 35.07 43.20 19.69 o -4 5 3 2.84 9.42 10.84 o -3 5 3 451.77 434.53 13.53 o -2 5 3 116.65 100.64 7.45 o -1 5 3 806.24 790.86 13.06 o 0 5 3 136.18 123.89 6.57 o 1 5 3 1970.60 1975.90 40.00 o 2 5 3 307.01 285.70 10.87 o 3 5 3 117.08 108.99 10.26 o 4 5 3 141.72 129.57 12.07 o 5 5 3 201.38 204.44 18.03 o -4 6 3 63.84 75.80 13.41 o -3 6 3 207.13 234.63 26.98 o -2 6 3 27.35 24.71 6.84 o -1 6 3 2079.04 2074.32 38.05 o 0 6 3 510.78 485.94 11.16 o 1 6 3 136.25 115.79 4.43 o 2 6 3 18.63 9.89 8.62 o 3 6 3 2178.47 2192.60 51.92 o 4 6 3 5.49 19.83 11.46 o -4 7 3 3.18 -6.08 12.60 o -3 7 3 292.28 267.16 24.11 o -2 7 3 175.03 176.27 9.63 o -1 7 3 334.57 314.70 10.98 o 0 7 3 74.67 65.34 5.51 o 1 7 3 1001.37 1028.56 30.00 o 2 7 3 383.75 363.42 18.72 o 3 7 3 17.48 11.01 9.65 o 4 7 3 67.78 80.06 11.44 o -4 8 3 48.85 49.73 14.04 o -3 8 3 46.13 48.52 10.42 o -2 8 3 0.10 5.48 9.50 o -1 8 3 152.04 137.55 8.48 o 0 8 3 1304.55 1296.03 16.65 o 1 8 3 170.23 171.73 11.73 o 2 8 3 490.74 471.11 21.26 o 3 8 3 110.04 145.27 13.08 o 4 8 3 202.97 190.11 17.08 o -4 9 3 9.67 13.86 17.68 o -3 9 3 1.61 3.61 11.39 o -2 9 3 634.19 670.09 50.25 o -1 9 3 5.52 -0.86 6.62 o 0 9 3 69.21 62.73 8.45 o 1 9 3 97.67 105.33 12.58 o 2 9 3 611.11 595.78 20.20 o 3 9 3 0.13 12.06 12.24 o -3 10 3 30.56 37.82 11.70 o -2 10 3 1.38 -3.57 8.47 o -1 10 3 96.86 103.01 10.61 o 0 10 3 638.60 610.18 15.94 o 1 10 3 13.97 22.23 10.92 o 2 10 3 51.85 49.43 17.28 o 3 10 3 174.29 181.55 14.78 o -3 11 3 30.38 23.03 18.42 o -2 11 3 143.41 139.09 15.54 o -1 11 3 4.51 4.89 10.90 o 0 11 3 0.42 -2.30 9.47 o 1 11 3 202.50 221.23 16.29 o 2 11 3 146.51 149.75 17.21 o -2 12 3 13.98 20.71 12.91 o -1 12 3 138.45 146.89 15.67 o 0 12 3 138.52 143.97 24.11 o 1 12 3 34.02 30.00 12.71 o 2 12 3 38.57 37.74 13.39 o -1 13 3 92.10 87.19 15.70 o 0 13 3 18.11 30.34 22.81 o -4 0 4 442.85 480.73 33.05 o -3 0 4 1552.98 1529.09 41.69 o -2 0 4 3811.58 4035.26 41.42 o -1 0 4 35.63 38.90 4.38 o 0 0 4 6603.82 6928.80 69.68 o 1 0 4 3078.51 3200.52 21.32 o 2 0 4 411.76 437.30 9.21 o 3 0 4 294.11 311.54 38.83 o 4 0 4 102.18 100.37 16.98 o 5 0 4 139.43 113.83 20.09 o -5 1 4 282.44 295.90 21.13 o -4 1 4 999.74 962.12 55.52 o -3 1 4 2.43 7.42 8.24 o -2 1 4 1136.60 1054.29 28.34 o -1 1 4 4515.64 4320.99 76.61 o 0 1 4 3500.05 3650.73 24.00 o 1 1 4 121.64 116.80 3.44 o 2 1 4 1741.47 1772.93 20.01 o 3 1 4 957.73 989.81 29.64 o 4 1 4 67.85 51.55 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