#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018941.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_2018941_Fobs loop_ _publ_author_name 'Liu, Shan-Shan' 'Yuan, Shuai' 'Lu, Hai-Feng' 'Xu, Meng-Zhen' 'Sun, Di' _publ_section_title ; A novel two-dimensional CuSCN network templated by 2,2'-dimethyl-1,1'-(butane-1,4-diyl)bis(1H-imidazol-3-ium) cations ; _journal_coeditor_code BG3158 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 610 _journal_page_last 612 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.969 _cell_angle_gamma 90.000 _cell_length_a 9.6679 _cell_length_b 9.7024 _cell_length_c 12.3648 _exptl_crystal_F_000 588.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bg3158Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.21 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 10803.37 9165.01 396.11 o 2 0 0 3107.44 3162.14 136.38 o 3 0 0 696.09 724.46 73.17 o 4 0 0 1253.24 1105.44 27.94 o 5 0 0 4180.01 4086.99 98.44 o 6 0 0 5225.38 5744.27 138.28 o 7 0 0 207.67 224.29 8.94 o 8 0 0 1140.94 1045.22 28.66 o 9 0 0 1324.94 1288.37 35.13 o 10 0 0 110.83 124.40 22.57 o 11 0 0 12.49 4.66 15.75 o 1 1 0 379.30 350.69 11.69 o 2 1 0 2377.95 2731.50 69.33 o 3 1 0 88.05 70.83 2.35 o 4 1 0 196.23 200.34 4.88 o 5 1 0 104.90 143.94 4.31 o 6 1 0 313.52 301.48 7.30 o 7 1 0 299.31 326.57 8.13 o 8 1 0 239.46 198.39 6.32 o 9 1 0 306.28 300.45 10.92 o 10 1 0 23.83 39.69 11.85 o 11 1 0 85.32 123.42 18.84 o 0 2 0 16609.16 10691.56 459.59 o 2 2 0 296.95 287.31 11.20 o 3 2 0 6463.82 7072.79 247.83 o 4 2 0 1001.37 958.90 17.68 o 5 2 0 4123.85 4441.55 75.60 o 6 2 0 506.19 509.27 10.88 o 7 2 0 294.36 317.62 8.14 o 8 2 0 471.82 433.81 11.09 o 9 2 0 182.58 175.98 9.20 o 10 2 0 18.82 18.49 4.85 o 11 2 0 72.32 64.06 14.33 o 2 3 0 1645.60 1783.59 44.32 o 3 3 0 3835.06 4311.76 90.52 o 4 3 0 3315.11 3654.86 99.96 o 5 3 0 28.61 14.34 3.44 o 6 3 0 5.73 9.01 2.06 o 7 3 0 323.10 273.16 7.54 o 8 3 0 1237.03 1160.47 28.58 o 9 3 0 262.03 269.57 10.43 o 10 3 0 77.25 84.44 23.63 o 0 4 0 222.96 102.75 10.08 o 1 4 0 2710.27 1431.52 66.08 o 3 4 0 6851.84 7215.64 150.63 o 4 4 0 3147.98 3438.70 73.35 o 5 4 0 520.07 572.46 26.45 o 6 4 0 304.69 307.64 9.98 o 7 4 0 156.63 182.20 7.80 o 8 4 0 155.52 175.71 12.96 o 9 4 0 226.37 222.63 15.21 o 10 4 0 15.02 12.98 9.47 o 1 5 0 225.32 201.07 8.08 o 2 5 0 415.14 398.83 12.85 o 3 5 0 919.64 951.97 23.16 o 4 5 0 913.96 965.56 23.38 o 5 5 0 1621.77 1670.30 61.63 o 6 5 0 1155.13 984.71 116.46 o 7 5 0 1385.03 1383.84 49.39 o 8 5 0 268.00 254.60 15.88 o 9 5 0 94.10 98.86 17.23 o 10 5 0 134.59 135.20 39.84 o 0 6 0 48.30 44.91 12.27 o 1 6 0 528.84 480.55 15.47 o 2 6 0 2208.38 2106.90 53.66 o 4 6 0 1921.48 2237.77 50.44 o 5 6 0 8.73 9.91 9.24 o 6 6 0 6.84 4.72 10.47 o 7 6 0 2.82 10.49 8.50 o 8 6 0 128.79 112.07 33.34 o 9 6 0 12.91 18.40 14.34 o 1 7 0 113.90 126.81 6.83 o 2 7 0 1.65 3.72 7.79 o 3 7 0 488.19 447.61 27.62 o 4 7 0 1235.70 1361.12 33.05 o 5 7 0 924.82 997.52 39.41 o 6 7 0 1098.53 1160.46 45.15 o 7 7 0 138.29 71.04 23.25 o 8 7 0 3.61 -2.92 10.66 o 9 7 0 13.81 -2.67 23.53 o 0 8 0 372.21 350.60 21.30 o 1 8 0 611.05 577.11 25.52 o 2 8 0 93.06 97.94 7.24 o 3 8 0 264.03 248.55 9.93 o 4 8 0 28.45 30.46 11.20 o 5 8 0 450.56 507.62 25.32 o 6 8 0 198.97 210.17 16.95 o 7 8 0 11.82 4.07 14.03 o 8 8 0 0.68 5.44 5.26 o 1 9 0 87.49 79.98 9.13 o 2 9 0 12.46 9.36 3.45 o 3 9 0 478.61 497.18 14.17 o 4 9 0 766.79 814.62 23.96 o 5 9 0 648.89 680.40 21.91 o 6 9 0 500.16 485.36 28.00 o 7 9 0 70.59 64.70 10.22 o 0 10 0 219.48 189.08 10.99 o 1 10 0 72.98 65.49 5.53 o 2 10 0 109.51 124.22 7.26 o 3 10 0 395.14 397.83 17.53 o 4 10 0 0.03 -2.90 5.50 o 5 10 0 182.73 200.77 13.22 o 1 11 0 20.81 11.23 4.13 o 2 11 0 214.82 206.61 9.55 o 3 11 0 188.75 213.67 26.86 o -11 1 1 140.26 158.68 27.94 o -10 1 1 584.89 559.84 16.84 o -9 1 1 465.39 455.46 11.21 o -8 1 1 148.57 154.47 5.66 o -7 1 1 3.15 10.00 2.74 o -6 1 1 255.88 194.10 5.63 o -5 1 1 175.25 188.25 5.21 o -4 1 1 652.32 631.52 12.08 o -3 1 1 86.82 118.25 3.41 o -2 1 1 4.32 3.08 2.14 o -1 1 1 8710.46 9018.65 273.46 o 1 1 1 15297.03 15677.52 475.94 o 2 1 1 5632.33 5903.35 178.47 o 3 1 1 1648.41 1610.80 27.74 o 4 1 1 1457.67 1450.81 21.89 o 5 1 1 7365.19 7264.31 104.94 o 6 1 1 5997.32 5835.79 98.62 o 7 1 1 3046.77 3193.00 55.27 o 8 1 1 47.46 60.59 5.04 o 9 1 1 189.87 162.20 13.00 o 10 1 1 22.45 29.63 11.36 o 11 1 1 292.28 281.63 18.96 o -11 2 1 707.01 664.50 19.93 o -10 2 1 62.33 57.18 10.59 o -9 2 1 89.98 91.45 7.62 o -8 2 1 2077.20 2002.72 36.73 o -7 2 1 354.09 309.36 8.01 o -6 2 1 711.86 802.87 15.85 o -5 2 1 430.00 448.69 9.64 o -4 2 1 104.38 131.99 4.80 o -3 2 1 2252.09 2203.62 53.90 o -2 2 1 31048.26 30262.71 654.19 o -1 2 1 2413.49 2819.86 59.40 o 0 2 1 84.88 98.02 7.89 o 1 2 1 101.32 113.67 4.28 o 2 2 1 97.00 82.00 3.45 o 3 2 1 5220.15 6000.35 125.28 o 4 2 1 1262.34 1601.35 27.90 o 5 2 1 161.49 185.06 4.13 o 6 2 1 215.60 227.83 6.13 o 7 2 1 213.38 183.26 5.73 o 8 2 1 16.57 16.29 4.20 o 9 2 1 234.56 210.17 8.94 o 10 2 1 66.31 88.39 18.60 o -11 3 1 77.85 89.32 24.50 o -10 3 1 198.25 187.72 14.78 o -9 3 1 639.70 614.46 25.58 o -8 3 1 40.95 42.28 4.71 o -7 3 1 216.85 226.62 6.90 o -6 3 1 255.21 239.69 6.68 o -5 3 1 1326.77 1378.09 49.75 o -4 3 1 10.72 19.60 2.66 o -3 3 1 435.88 485.34 13.56 o -2 3 1 5795.64 2813.86 123.99 o -1 3 1 50.12 62.22 6.94 o 0 3 1 3021.55 3027.80 140.31 o 1 3 1 242.66 237.66 7.76 o 2 3 1 5839.89 6144.56 156.84 o 3 3 1 12470.98 13202.96 272.95 o 4 3 1 8947.46 9582.33 198.33 o 5 3 1 560.37 517.71 13.48 o 6 3 1 1290.06 1426.94 32.45 o 7 3 1 967.18 939.34 35.43 o 8 3 1 1966.25 1945.77 66.71 o 9 3 1 381.75 358.05 23.07 o 10 3 1 80.26 133.72 23.20 o -10 4 1 0.93 2.78 8.94 o -9 4 1 605.42 581.77 26.41 o -8 4 1 300.61 272.25 10.30 o -7 4 1 1264.01 1255.76 30.10 o -6 4 1 55.77 42.44 8.14 o -5 4 1 215.34 197.88 11.21 o -4 4 1 139.96 210.46 6.76 o -3 4 1 3277.32 3213.35 68.76 o -2 4 1 2878.40 2629.73 82.55 o -1 4 1 310.10 264.08 8.00 o 0 4 1 617.60 560.31 35.53 o 1 4 1 63.33 81.67 4.63 o 2 4 1 637.63 843.82 21.13 o 3 4 1 1328.02 1543.77 34.58 o 4 4 1 2.04 13.03 6.13 o 5 4 1 71.52 86.33 13.22 o 6 4 1 684.77 692.67 17.84 o 7 4 1 369.68 391.27 19.14 o 8 4 1 109.64 109.85 12.06 o 9 4 1 273.06 228.08 25.59 o 10 4 1 10.84 3.76 9.53 o -10 5 1 40.51 49.79 18.26 o -9 5 1 70.65 87.54 15.94 o -8 5 1 46.97 62.25 20.00 o -7 5 1 65.02 45.62 8.19 o -6 5 1 396.16 444.96 20.37 o -5 5 1 136.65 144.89 11.19 o -4 5 1 209.01 218.98 7.90 o -3 5 1 3085.71 3110.87 77.20 o -2 5 1 1211.31 498.93 28.97 o -1 5 1 2104.47 1918.85 42.72 o 0 5 1 217.06 249.11 14.01 o 1 5 1 406.65 377.86 12.44 o 2 5 1 3108.96 3077.11 76.44 o 3 5 1 11106.78 12038.84 251.19 o 4 5 1 2368.96 2625.20 57.79 o 5 5 1 3.62 2.95 7.26 o 6 5 1 315.23 329.15 16.85 o 7 5 1 125.02 145.15 11.89 o 8 5 1 482.38 503.58 31.85 o 9 5 1 1188.13 1208.30 46.54 o 10 5 1 8.48 12.61 10.54 o -9 6 1 8.09 0.48 13.12 o -8 6 1 94.36 91.97 20.43 o -7 6 1 12.34 6.44 9.15 o -6 6 1 2781.67 2891.02 95.59 o -5 6 1 2576.00 2734.34 89.70 o -4 6 1 998.82 993.36 29.49 o -3 6 1 42.78 31.17 3.70 o -2 6 1 528.62 492.75 14.25 o -1 6 1 1143.09 952.40 28.12 o 0 6 1 3831.30 3520.57 85.75 o 1 6 1 1556.43 1351.80 50.87 o 2 6 1 0.36 2.06 2.58 o 3 6 1 7.64 0.71 2.01 o 4 6 1 60.35 71.88 5.53 o 5 6 1 75.14 43.36 20.06 o 6 6 1 384.60 254.25 23.07 o 7 6 1 69.08 125.22 19.75 o 8 6 1 376.58 343.76 19.63 o 9 6 1 265.12 256.82 17.82 o -9 7 1 0.19 0.79 11.79 o -8 7 1 134.20 135.43 21.32 o -7 7 1 65.67 76.31 9.28 o -6 7 1 49.89 49.71 8.56 o -5 7 1 72.69 78.65 7.16 o -4 7 1 445.69 483.93 12.09 o -3 7 1 345.82 360.48 11.36 o -2 7 1 43.17 37.08 7.21 o -1 7 1 72.60 73.68 5.95 o 0 7 1 798.51 707.86 18.99 o 1 7 1 141.02 104.33 6.23 o 2 7 1 630.22 657.83 45.21 o 3 7 1 323.94 339.90 11.59 o 4 7 1 333.54 390.81 12.84 o 5 7 1 15.71 16.89 11.25 o 6 7 1 358.36 346.70 48.56 o 7 7 1 217.41 212.54 20.49 o 8 7 1 2.01 2.25 12.52 o -8 8 1 32.52 26.65 8.18 o -7 8 1 113.79 115.89 20.73 o -6 8 1 914.86 995.44 27.72 o -5 8 1 1614.14 1738.54 42.77 o -4 8 1 632.00 669.13 20.02 o -3 8 1 117.60 104.89 6.43 o -2 8 1 144.68 141.51 7.27 o -1 8 1 767.13 717.84 17.77 o 0 8 1 1744.69 1575.68 38.68 o 1 8 1 1544.02 1535.29 36.82 o 2 8 1 186.61 169.82 8.01 o 3 8 1 127.39 118.43 7.08 o 4 8 1 2.08 -0.76 2.93 o 5 8 1 368.22 444.38 23.74 o 6 8 1 13.59 19.54 13.70 o 7 8 1 83.82 60.47 18.56 o -7 9 1 2.49 7.87 6.29 o -6 9 1 72.76 66.49 9.03 o -5 9 1 24.93 25.54 6.95 o -4 9 1 27.96 24.19 7.51 o -3 9 1 2.41 -2.77 4.15 o -2 9 1 354.07 308.89 22.58 o -1 9 1 24.66 21.67 3.85 o 0 9 1 1265.61 1112.23 43.58 o 1 9 1 311.20 257.42 12.28 o 2 9 1 10.62 12.63 4.21 o 3 9 1 15.36 11.30 4.46 o 4 9 1 67.25 57.24 14.35 o 5 9 1 230.53 275.61 32.61 o 6 9 1 507.05 541.95 29.00 o -5 10 1 51.50 57.86 10.70 o -4 10 1 464.85 470.26 19.53 o -3 10 1 783.54 807.35 20.54 o -2 10 1 275.16 278.16 10.39 o -1 10 1 267.41 279.93 11.54 o 0 10 1 2.30 4.34 3.47 o 1 10 1 6.52 3.85 3.39 o 2 10 1 67.73 61.95 6.83 o 3 10 1 53.58 46.50 8.43 o 4 10 1 4.92 -1.90 11.51 o 5 10 1 42.51 66.85 23.31 o -3 11 1 1.62 3.02 6.08 o -2 11 1 12.41 9.60 4.45 o -1 11 1 90.32 82.56 12.63 o 0 11 1 175.17 153.66 8.25 o 1 11 1 14.05 20.91 4.52 o 2 11 1 76.78 67.26 21.45 o 3 11 1 92.88 94.30 16.37 o -11 0 2 714.53 706.57 23.40 o -10 0 2 1571.93 1532.60 56.02 o -9 0 2 1078.39 1074.15 30.28 o -8 0 2 139.17 137.51 7.61 o -7 0 2 2095.02 2218.61 55.89 o -6 0 2 686.39 668.74 23.87 o -5 0 2 3882.54 3443.26 137.28 o -4 0 2 1689.49 1569.36 69.60 o 0 0 2 11164.38 10930.97 469.90 o 1 0 2 354.47 663.55 16.92 o 2 0 2 3916.61 3710.10 160.05 o 3 0 2 17.75 14.61 1.82 o 4 0 2 2045.21 2266.02 42.07 o 5 0 2 3266.33 2935.07 54.56 o 6 0 2 7858.14 7696.44 140.91 o 7 0 2 2167.66 2073.42 52.15 o 8 0 2 11.33 8.81 11.50 o 9 0 2 7.02 14.96 13.28 o 10 0 2 103.86 165.98 25.51 o -11 1 2 3.48 4.32 4.53 o -10 1 2 354.27 385.76 10.64 o -9 1 2 90.41 114.91 5.84 o -8 1 2 37.14 39.27 4.13 o -7 1 2 717.04 667.25 14.05 o -6 1 2 168.17 179.30 5.47 o -5 1 2 137.01 138.71 3.58 o -4 1 2 40.51 51.98 2.27 o -3 1 2 17165.36 16909.76 286.40 o -2 1 2 3420.18 3848.92 65.62 o -1 1 2 6056.39 6186.36 408.24 o 0 1 2 412.15 390.84 9.43 o 1 1 2 2006.84 2332.85 40.08 o 2 1 2 569.47 757.95 17.06 o 3 1 2 2552.78 2756.82 58.15 o 4 1 2 29.64 22.28 1.54 o 5 1 2 57.30 54.38 5.81 o 6 1 2 744.34 720.29 15.14 o 7 1 2 224.12 220.03 8.15 o 8 1 2 101.05 109.66 26.92 o 9 1 2 24.12 44.64 11.30 o 10 1 2 0.10 0.56 9.04 o -11 2 2 284.70 286.77 11.89 o -10 2 2 321.62 348.86 10.78 o -9 2 2 1058.30 1064.71 28.92 o -8 2 2 1447.94 1417.56 27.05 o -7 2 2 1538.50 1519.71 28.36 o -6 2 2 2529.73 2564.19 38.80 o -5 2 2 3494.71 3713.75 58.67 o -4 2 2 2254.82 2300.35 40.27 o -3 2 2 45.94 56.88 2.47 o -2 2 2 5561.13 6472.65 108.25 o -1 2 2 12000.65 12316.97 572.73 o 0 2 2 7637.15 8003.65 827.01 o 1 2 2 2231.70 2235.32 47.40 o 2 2 2 3133.65 3145.75 96.94 o 3 2 2 4589.56 4681.39 97.61 o 4 2 2 1197.37 1058.89 19.12 o 5 2 2 3238.06 3232.39 55.47 o 6 2 2 2399.32 2348.79 104.45 o 7 2 2 1586.44 1572.96 54.49 o 8 2 2 31.38 29.98 16.56 o 9 2 2 751.82 707.98 30.46 o 10 2 2 331.47 319.00 19.52 o -11 3 2 308.17 146.81 19.37 o -10 3 2 124.42 141.25 9.83 o -9 3 2 2.81 1.76 2.84 o -8 3 2 1351.15 1421.52 27.27 o -7 3 2 933.78 926.36 18.67 o -6 3 2 1.53 0.72 1.56 o -5 3 2 1236.81 1279.93 43.20 o -4 3 2 693.15 772.37 18.22 o -3 3 2 3286.93 3064.71 107.68 o -2 3 2 8098.33 8000.32 145.73 o -1 3 2 2081.49 1996.32 49.30 o 0 3 2 753.78 798.62 55.16 o 1 3 2 1401.60 1652.42 41.27 o 2 3 2 1673.49 1617.63 35.48 o 3 3 2 5480.98 5776.67 156.29 o 4 3 2 988.28 995.74 26.80 o 5 3 2 28.20 41.83 3.40 o 6 3 2 1191.19 1189.84 42.28 o 7 3 2 875.38 893.08 34.40 o 8 3 2 33.30 43.21 10.58 o 9 3 2 133.99 100.55 43.99 o 10 3 2 12.23 13.77 10.52 o -10 4 2 12.18 12.70 5.40 o -9 4 2 790.19 837.81 18.20 o -8 4 2 2422.61 2519.87 45.73 o -7 4 2 1055.33 1102.64 18.87 o -6 4 2 560.80 527.32 13.55 o -5 4 2 129.55 136.54 4.99 o -4 4 2 105.38 117.23 5.02 o -3 4 2 2346.73 2396.68 52.70 o -2 4 2 224.63 265.52 8.20 o -1 4 2 6.49 5.59 2.37 o 0 4 2 320.27 312.75 10.25 o 1 4 2 13.59 2.80 3.40 o 2 4 2 1072.57 1031.02 27.67 o 3 4 2 2518.38 2453.99 53.37 o 4 4 2 4548.26 4544.18 96.62 o 5 4 2 737.22 818.62 30.58 o 6 4 2 701.56 691.76 27.62 o 7 4 2 101.40 122.12 10.88 o 8 4 2 458.29 474.93 22.86 o 9 4 2 984.77 952.14 38.71 o 10 4 2 356.60 342.61 47.03 o -10 5 2 32.14 40.66 17.46 o -9 5 2 22.00 17.91 13.44 o -8 5 2 24.34 21.18 6.16 o -7 5 2 23.43 16.08 4.04 o -6 5 2 4.20 3.23 3.11 o -5 5 2 992.33 962.92 27.96 o -4 5 2 4112.77 4167.43 90.60 o -3 5 2 494.14 488.88 13.82 o -2 5 2 1525.60 1475.59 34.10 o -1 5 2 1821.04 1815.39 46.38 o 0 5 2 1949.69 1630.95 42.39 o 1 5 2 2171.47 2020.41 91.79 o 2 5 2 697.49 703.08 25.66 o 3 5 2 69.87 32.30 9.63 o 4 5 2 43.16 47.40 14.28 o 5 5 2 46.51 38.55 21.49 o 6 5 2 606.63 641.72 26.60 o 7 5 2 47.46 51.76 17.65 o 8 5 2 1.68 12.03 9.41 o 9 5 2 51.68 109.36 15.92 o -9 6 2 45.02 46.34 17.34 o -7 6 2 486.73 500.54 24.15 o -6 6 2 667.55 710.83 20.36 o -5 6 2 18.58 13.54 6.77 o -4 6 2 26.88 25.65 3.09 o -3 6 2 510.32 504.77 16.38 o -2 6 2 8.27 12.93 3.44 o -1 6 2 298.47 313.46 17.74 o 0 6 2 10.19 7.43 2.89 o 1 6 2 584.87 642.52 19.71 o 2 6 2 10.94 16.86 3.44 o 3 6 2 1002.77 1005.10 37.12 o 4 6 2 74.07 65.46 9.02 o 5 6 2 69.32 44.98 14.86 o 6 6 2 47.11 20.05 10.64 o 7 6 2 43.06 90.25 30.27 o 8 6 2 658.11 688.94 30.74 o 9 6 2 312.31 375.09 22.03 o -9 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