#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180850 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018102.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_2018102_Fobs loop_ _publ_author_name 'Kimani, Martin M.' 'VanDerveer, Don' 'Brumaghim, Julia L.' _publ_section_title ; The diselanylbis(1,3-dimethyl-1H-imidazol-3-ium) dication stabilized by the polymeric catena-pentachloridotricuprate(I) anion ; _journal_coeditor_code FN3080 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m208 _journal_page_last m210 _journal_volume 67 _journal_year 2011 _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 108.607 _cell_angle_gamma 90.000 _cell_length_a 12.2378 _cell_length_b 12.2173 _cell_length_c 14.1230 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8022 _cod_data_source_file fn3080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SeSeCu3Cl5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 503.20 _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 4 0 0 5028.62 3672.83 1776.13 o 6 0 0 97895.73 101068.40 5159.54 o 8 0 0 42639.40 44755.19 2792.89 o 10 0 0 38644.87 40603.77 707.60 o 12 0 0 33014.49 36855.70 581.12 o 14 0 0 1679.60 1288.91 399.34 o 3 1 0 72890.68 74396.61 2615.03 o 5 1 0 142154.66 131399.84 2398.65 o 7 1 0 61690.03 64488.39 1153.43 o 9 1 0 14.77 -17.18 17.18 o 11 1 0 1405.21 1203.89 97.70 o 13 1 0 4017.35 3869.35 276.93 o 0 2 0 45183.76 32337.84 748.13 o 2 2 0 3478.52 4274.45 779.40 o 4 2 0 39207.26 38488.82 749.11 o 6 2 0 14247.10 15731.15 302.30 o 8 2 0 102.27 198.25 79.58 o 10 2 0 3510.97 3197.83 133.35 o 12 2 0 7874.64 8021.94 273.86 o 14 2 0 352.96 150.76 40.97 o 1 3 0 3949.33 6792.54 676.91 o 3 3 0 160.81 -185.66 190.60 o 5 3 0 48149.86 49771.37 876.44 o 7 3 0 28054.34 30286.75 713.83 o 9 3 0 10044.61 10206.33 233.88 o 11 3 0 9369.29 9219.07 317.99 o 13 3 0 1451.55 1121.23 89.30 o 2 4 0 18608.33 18475.44 1157.73 o 4 4 0 10539.46 8894.48 474.39 o 6 4 0 393.61 128.09 67.63 o 8 4 0 2847.20 2721.73 118.94 o 10 4 0 9576.61 9417.67 262.15 o 12 4 0 6802.25 6527.54 391.35 o 1 5 0 28713.24 27669.53 640.14 o 3 5 0 12925.63 13054.18 206.31 o 5 5 0 15501.50 14058.44 576.10 o 7 5 0 5700.13 5625.78 252.35 o 9 5 0 19860.47 20235.16 315.80 o 11 5 0 11965.92 12410.42 376.02 o 13 5 0 19.83 10.66 34.74 o 0 6 0 375.07 572.88 358.86 o 2 6 0 16072.34 16066.15 295.04 o 4 6 0 86542.41 92643.65 1914.24 o 6 6 0 43678.68 48262.24 900.60 o 8 6 0 8125.32 8086.45 257.85 o 10 6 0 196.04 215.61 73.47 o 12 6 0 848.19 638.17 90.16 o 1 7 0 42825.07 37942.44 611.34 o 3 7 0 10458.53 8811.36 429.34 o 5 7 0 3657.24 4393.21 143.45 o 7 7 0 850.76 956.18 115.26 o 9 7 0 16894.81 18334.22 525.13 o 11 7 0 14325.64 15375.56 638.40 o 0 8 0 45752.00 53930.64 2128.46 o 2 8 0 202.29 192.01 80.28 o 4 8 0 34245.93 33596.09 911.81 o 6 8 0 5925.71 5907.94 263.23 o 8 8 0 46.59 74.10 196.76 o 10 8 0 480.88 401.47 82.50 o 12 8 0 1532.46 1283.84 138.72 o 1 9 0 17447.65 18167.95 488.40 o 3 9 0 504.30 453.05 80.86 o 5 9 0 8039.83 8469.63 362.48 o 7 9 0 1575.43 1537.46 97.49 o 9 9 0 6539.35 6464.24 226.41 o 11 9 0 4904.28 5113.79 305.94 o 0 10 0 29551.38 26760.29 2181.87 o 2 10 0 2240.49 2648.83 221.77 o 4 10 0 6931.97 5998.29 210.05 o 6 10 0 1481.46 1286.95 139.34 o 8 10 0 210.39 187.95 40.70 o 10 10 0 2145.52 2312.59 112.97 o 1 11 0 586.05 255.87 143.18 o 3 11 0 1383.17 1144.76 105.28 o 5 11 0 27752.35 29433.50 336.25 o 7 11 0 13895.79 14052.93 579.11 o 9 11 0 1208.56 1176.44 90.56 o 0 12 0 20206.25 22299.33 557.86 o 2 12 0 6574.26 6906.76 146.60 o 4 12 0 1014.10 851.10 85.94 o 6 12 0 1104.30 1005.10 83.67 o 8 12 0 1665.62 1684.27 121.93 o 1 13 0 1031.13 888.00 96.01 o 3 13 0 85.80 68.72 43.15 o 5 13 0 7225.24 7709.75 151.35 o 7 13 0 4173.80 4474.97 154.51 o 0 14 0 19933.19 17589.74 618.71 o 2 14 0 4392.31 3873.69 180.90 o 4 14 0 88.21 40.44 33.02 o 1 15 0 194.69 69.06 79.24 o -13 1 1 2523.96 2209.34 86.20 o -11 1 1 4994.89 4493.28 258.56 o -9 1 1 10403.66 10459.41 285.30 o -7 1 1 16033.74 17324.62 795.23 o -5 1 1 20258.13 19920.87 369.82 o -3 1 1 123969.12 140848.36 9482.29 o 1 1 1 10253.21 10839.44 184.79 o 3 1 1 144338.02 128869.48 2390.95 o 5 1 1 6143.35 5478.25 159.95 o 7 1 1 2183.71 2226.74 132.14 o 9 1 1 9305.61 10003.86 231.59 o 11 1 1 1262.86 1254.18 88.52 o 13 1 1 241.35 107.62 48.98 o -14 2 1 730.90 631.81 87.08 o -12 2 1 1209.33 1261.62 91.50 o -10 2 1 1535.92 1596.16 273.60 o -8 2 1 4511.54 4676.27 137.58 o -6 2 1 17724.63 18754.26 201.96 o -4 2 1 9641.51 9040.88 359.80 o -2 2 1 2014.50 3582.50 1760.65 o 0 2 1 38610.18 35787.96 749.03 o 2 2 1 12580.17 14489.54 1129.77 o 4 2 1 867.60 420.19 165.91 o 6 2 1 12234.58 12039.82 209.79 o 8 2 1 2753.98 2510.86 144.19 o 10 2 1 7.54 -56.16 56.16 o 12 2 1 461.37 448.79 65.59 o 14 2 1 406.69 240.02 143.65 o -13 3 1 54.34 69.79 36.46 o -11 3 1 152.63 19.59 94.02 o -9 3 1 338.60 414.11 96.19 o -7 3 1 392.24 478.35 60.56 o -5 3 1 1422.53 34271.49 22603.15 o -3 3 1 467.71 174.53 232.03 o -1 3 1 2478.97 4286.60 655.84 o 1 3 1 293.17 1698.63 669.71 o 3 3 1 6994.12 5673.53 517.69 o 5 3 1 25.31 70.77 52.85 o 7 3 1 249.85 324.32 89.15 o 9 3 1 2.17 139.63 59.06 o 11 3 1 22.78 -45.58 45.58 o 13 3 1 107.84 77.48 50.85 o -14 4 1 57.47 77.46 50.09 o -12 4 1 610.23 875.51 177.67 o -10 4 1 1379.44 947.29 172.90 o -8 4 1 783.40 664.13 76.46 o -6 4 1 8303.30 7497.03 215.33 o -4 4 1 8684.47 8679.88 313.89 o -2 4 1 149.85 -172.09 172.09 o 0 4 1 3789.59 2277.57 384.96 o 2 4 1 3873.94 2785.49 290.16 o 4 4 1 1452.90 1631.47 142.75 o 6 4 1 1303.96 1080.48 138.51 o 8 4 1 113.27 196.32 58.36 o 10 4 1 87.04 76.83 40.05 o 12 4 1 3.02 51.28 91.40 o -13 5 1 2491.80 2245.82 169.50 o -11 5 1 5586.66 5375.26 202.66 o -9 5 1 3480.28 3646.61 242.58 o -7 5 1 9076.75 9630.40 311.19 o -5 5 1 14903.37 14111.44 225.79 o -3 5 1 23028.29 22748.52 249.48 o -1 5 1 27196.53 27314.04 887.59 o 1 5 1 23899.11 22473.88 591.74 o 3 5 1 20962.38 19822.68 244.45 o 5 5 1 1643.73 1336.30 90.19 o 7 5 1 3252.09 3267.81 128.95 o 9 5 1 3522.93 3109.84 202.18 o 11 5 1 727.41 612.14 99.93 o 13 5 1 346.49 294.80 67.37 o -12 6 1 21.79 16.63 37.45 o -10 6 1 213.72 227.88 63.21 o -8 6 1 1759.47 1876.48 287.96 o -6 6 1 3852.68 3593.19 256.44 o -4 6 1 8544.93 7432.54 164.28 o -2 6 1 1119.86 993.81 85.33 o 0 6 1 406.81 425.31 78.42 o 2 6 1 7570.64 6575.38 353.84 o 4 6 1 6974.47 6527.56 174.19 o 6 6 1 3052.88 3154.29 145.66 o 8 6 1 1256.82 861.30 177.76 o 10 6 1 62.33 47.39 64.23 o 12 6 1 36.14 30.10 54.26 o -13 7 1 0.47 32.02 41.21 o -11 7 1 4.83 82.61 36.07 o -9 7 1 249.45 149.80 56.32 o -7 7 1 1423.38 1548.95 314.53 o -5 7 1 2605.79 2674.81 106.34 o -3 7 1 2919.60 3204.76 198.17 o -1 7 1 789.16 394.42 89.42 o 1 7 1 833.61 605.99 66.62 o 3 7 1 5419.74 5986.32 202.05 o 5 7 1 1615.26 2005.03 109.58 o 7 7 1 273.85 214.93 189.67 o 9 7 1 152.12 32.59 43.59 o 11 7 1 2.65 25.31 51.38 o -12 8 1 288.15 168.56 89.47 o -10 8 1 221.73 248.62 62.88 o -8 8 1 1179.22 962.24 106.28 o -6 8 1 133.40 352.66 58.74 o -4 8 1 57.51 172.60 91.88 o -2 8 1 5416.02 5800.00 274.53 o 0 8 1 4226.78 4262.89 166.95 o 2 8 1 209.63 339.61 93.40 o 4 8 1 19.60 -15.16 46.27 o 6 8 1 22.11 71.16 63.99 o 8 8 1 228.57 139.60 44.45 o 10 8 1 964.22 969.70 120.56 o -11 9 1 172.39 96.45 103.99 o -9 9 1 496.10 356.18 71.81 o -7 9 1 1669.63 1544.58 102.87 o -5 9 1 1302.03 1537.56 149.55 o -3 9 1 85.72 4.82 62.54 o -1 9 1 0.50 17.89 89.51 o 1 9 1 53.52 -7.87 47.64 o 3 9 1 131.30 290.91 75.81 o 5 9 1 3371.44 3313.26 129.08 o 7 9 1 983.08 890.26 67.57 o 9 9 1 267.56 289.25 44.04 o 11 9 1 41.43 146.37 165.62 o -10 10 1 2149.89 2010.56 121.66 o -8 10 1 874.49 774.70 65.39 o -6 10 1 649.25 502.62 57.85 o -4 10 1 511.30 279.12 79.23 o -2 10 1 8609.08 8624.88 306.82 o 0 10 1 488.60 692.30 142.59 o 2 10 1 219.03 464.12 161.90 o 4 10 1 480.81 275.38 80.59 o 6 10 1 1427.82 1408.29 48.06 o 8 10 1 1.13 -24.73 31.05 o 10 10 1 1748.31 1812.43 201.02 o -9 11 1 0.67 3.51 31.28 o -7 11 1 2058.93 2208.74 94.69 o -5 11 1 1832.36 1714.68 140.48 o -3 11 1 177.91 69.27 93.61 o -1 11 1 353.41 33.51 107.17 o 1 11 1 206.37 17.72 55.60 o 3 11 1 7.01 -68.74 80.11 o 5 11 1 1408.43 1248.57 121.33 o 7 11 1 5.17 5.11 22.21 o 9 11 1 1357.49 1361.13 107.80 o -8 12 1 98.84 115.36 58.87 o -6 12 1 1876.51 1918.84 108.62 o -4 12 1 1124.64 1376.86 115.60 o -2 12 1 227.60 174.42 85.90 o 0 12 1 504.05 293.44 91.35 o 2 12 1 561.35 575.34 74.11 o 4 12 1 829.87 606.29 110.13 o 6 12 1 327.25 202.99 68.65 o 8 12 1 128.53 34.86 66.27 o -7 13 1 412.77 222.34 58.41 o -5 13 1 26.57 28.28 57.47 o -3 13 1 188.41 73.19 38.67 o -1 13 1 671.51 557.67 99.86 o 1 13 1 1277.25 1463.93 126.63 o 3 13 1 1022.34 818.84 110.13 o 5 13 1 1235.01 1190.56 162.44 o 7 13 1 13.31 36.06 28.78 o -4 14 1 250.73 458.66 68.62 o -2 14 1 1281.32 843.34 102.27 o 0 14 1 767.10 570.60 160.76 o 2 14 1 51.04 76.47 75.36 o 4 14 1 596.64 639.96 82.66 o -1 15 1 3300.93 3720.63 241.52 o 1 15 1 3648.34 4823.86 205.25 o -14 0 2 60.68 -4.76 19.01 o -12 0 2 8063.83 8369.41 258.83 o -10 0 2 20381.54 22262.96 663.65 o -8 0 2 13013.18 14024.67 506.68 o -6 0 2 29590.16 31651.75 654.25 o -4 0 2 23811.19 21943.29 758.98 o -2 0 2 18192.22 15392.97 501.72 o 0 0 2 61486.35 54806.28 1209.07 o 2 0 2 879.72 3019.67 614.16 o 4 0 2 95284.88 95754.82 4584.40 o 6 0 2 3098.71 2612.38 96.60 o 8 0 2 9099.33 8393.72 403.65 o 10 0 2 3808.68 3291.87 242.89 o 12 0 2 1461.52 1347.15 238.72 o -13 1 2 7666.57 7526.01 678.28 o -11 1 2 3701.95 3308.84 121.28 o -9 1 2 852.59 943.21 103.79 o -7 1 2 8486.39 7968.95 219.67 o -5 1 2 16235.15 15052.31 341.45 o -3 1 2 936.60 1665.95 863.32 o -1 1 2 99913.43 91019.70 1984.69 o 1 1 2 23868.61 21726.85 639.68 o 3 1 2 74944.12 68377.12 905.87 o 5 1 2 8602.49 9073.79 253.55 o 7 1 2 13071.60 13593.71 642.10 o 9 1 2 6355.25 6762.23 176.91 o 11 1 2 4430.10 4631.54 248.55 o 13 1 2 55.99 24.38 57.72 o -14 2 2 735.85 518.04 78.12 o -12 2 2 4292.62 4154.28 214.95 o -10 2 2 5153.02 5339.45 160.13 o -8 2 2 31261.70 34870.48 851.43 o -6 2 2 65656.20 70784.78 2703.87 o -4 2 2 1659.00 1008.03 470.90 o -2 2 2 10853.72 15095.31 1273.65 o 0 2 2 4109.33 3615.40 605.53 o 2 2 2 2949.91 3144.23 401.93 o 4 2 2 40886.89 35997.73 512.27 o 6 2 2 52322.64 50550.75 703.07 o 8 2 2 14011.89 14205.70 494.98 o 10 2 2 10204.92 9364.00 238.62 o 12 2 2 3846.81 3983.61 292.32 o -13 3 2 6830.82 7867.43 576.94 o -11 3 2 5982.57 5164.36 364.15 o -9 3 2 374.81 385.21 85.76 o -7 3 2 7858.37 8224.90 188.53 o -5 3 2 12569.70 12913.97 443.81 o -3 3 2 8887.78 8993.16 624.86 o -1 3 2 98518.14 96542.52 4082.00 o 1 3 2 4340.76 3836.38 425.86 o 3 3 2 32486.89 28800.97 416.22 o 5 3 2 4484.63 3750.59 156.44 o 7 3 2 2834.85 3078.12 176.34 o 9 3 2 8601.76 8188.06 191.61 o 11 3 2 5546.81 5281.40 199.94 o 13 3 2 329.47 288.09 43.43 o -14 4 2 176.47 94.92 52.91 o -12 4 2 9820.44 11156.69 542.46 o -10 4 2 22174.61 23053.03 698.13 o -8 4 2 2139.22 2176.33 144.14 o -6 4 2 20486.34 20598.18 326.82 o -4 4 2 33402.48 34633.34 1059.20 o -2 4 2 94859.12 87768.88 2362.17 o 0 4 2 28441.97 24781.20 327.29 o 2 4 2 4259.00 2974.36 246.71 o 4 4 2 5444.25 5485.14 143.06 o 6 4 2 1392.03 1892.52 178.45 o 8 4 2 17558.30 17930.89 461.78 o 10 4 2 19741.84 21616.83 555.27 o 12 4 2 238.19 175.20 48.54 o -13 5 2 3515.93 3323.39 373.87 o -11 5 2 42.33 75.22 114.40 o -9 5 2 6753.81 7144.65 168.90 o -7 5 2 29778.24 31707.61 594.33 o -5 5 2 76661.26 80202.92 2688.14 o -3 5 2 9004.05 8517.87 201.97 o -1 5 2 4763.92 4022.13 211.88 o 1 5 2 24391.28 24263.36 214.88 o 3 5 2 124793.67 125474.70 3291.85 o 5 5 2 47428.27 51687.09 665.18 o 7 5 2 4800.22 5044.00 217.23 o 9 5 2 190.18 141.50 48.57 o 11 5 2 6.27 -19.19 50.60 o 13 5 2 3114.80 3094.80 187.66 o -12 6 2 7851.08 8344.84 453.63 o -10 6 2 10526.95 10675.47 389.09 o -8 6 2 5858.95 5801.22 254.91 o -6 6 2 9107.16 10222.61 444.56 o -4 6 2 15714.46 16382.66 448.32 o -2 6 2 51203.94 55581.32 1306.23 o 0 6 2 24965.85 26181.59 214.41 o 2 6 2 15432.24 15986.92 401.00 o 4 6 2 971.06 816.23 81.99 o 6 6 2 1786.93 1448.21 97.69 o 8 6 2 29378.88 32568.08 551.19 o 10 6 2 23155.17 26076.28 657.49 o 12 6 2 1.62 10.68 50.26 o -13 7 2 3147.46 3502.45 432.12 o -11 7 2 3836.75 4081.73 176.12 o -9 7 2 1374.16 592.01 96.74 o -7 7 2 7995.32 7777.09 349.78 o -5 7 2 9345.27 9177.36 182.47 o -3 7 2 176.72 84.17 84.00 o -1 7 2 37169.43 37192.36 333.63 o 1 7 2 970.47 1179.58 176.70 o 3 7 2 37893.18 37531.67 699.93 o 5 7 2 8922.05 8569.04 199.26 o 7 7 2 988.33 738.99 277.38 o 9 7 2 1857.51 2011.80 171.73 o 11 7 2 1081.53 989.09 108.24 o -12 8 2 4625.00 5230.93 520.00 o -10 8 2 8775.99 8499.59 359.48 o -8 8 2 2995.58 2702.33 122.98 o -6 8 2 11096.55 10442.87 375.83 o -4 8 2 5692.21 5842.94 164.22 o -2 8 2 24178.20 23352.98 653.95 o 0 8 2 17569.71 17765.54 473.63 o 2 8 2 495.99 539.35 131.79 o 4 8 2 11473.75 11563.09 203.56 o 6 8 2 753.70 679.15 97.95 o 8 8 2 12338.53 13595.41 319.41 o 10 8 2 6597.20 7096.94 242.57 o -11 9 2 150.15 88.70 30.13 o -9 9 2 2478.86 2383.56 92.98 o -7 9 2 7528.67 7168.30 157.79 o -5 9 2 21763.77 21758.46 338.89 o -3 9 2 3480.86 2974.66 140.16 o -1 9 2 9790.98 9964.28 286.13 o 1 9 2 1128.85 1072.17 117.66 o 3 9 2 56995.45 58713.80 940.81 o 5 9 2 17811.56 16772.16 357.69 o 7 9 2 12.06 53.65 50.58 o 9 9 2 69.87 108.13 50.12 o -10 10 2 2854.86 2634.02 92.41 o -8 10 2 4086.27 4229.19 125.36 o -6 10 2 6296.26 6056.86 183.20 o -4 10 2 1119.17 677.87 199.61 o -2 10 2 12502.53 12975.74 439.82 o 0 10 2 8336.19 7852.86 252.35 o 2 10 2 244.13 173.80 136.50 o 4 10 2 4853.72 4352.92 140.77 o 6 10 2 1831.13 1904.04 65.79 o 8 10 2 7208.46 7176.61 286.39 o 10 10 2 6956.12 7653.79 209.97 o -9 11 2 11.61 -3.58 19.96 o -7 11 2 1332.53 1294.85 115.08 o -5 11 2 2156.11 1693.99 102.54 o -3 11 2 5380.76 5201.89 153.09 o -1 11 2 30296.85 29976.37 1218.58 o 1 11 2 1923.78 1777.06 136.80 o 3 11 2 2199.75 1712.42 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