#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011885.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_2011885_Fobs loop_ _publ_author_name 'Becker, Michael' 'Jansen, Martin' _publ_section_title ; Zinc cyanamide, Zn(CN~2~) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 347 _journal_page_last 348 _journal_volume 57 _journal_year 2001 _space_group_IT_number 122 _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8047 _cell_length_b 8.8047 _cell_length_c 5.4329 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.5836 _[local]_cod_data_source_file iz1010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bec8_m in I-42d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.48 _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' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' 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 0 2 0 939.90 1028.44 25.70 o 2 2 0 51291.04 52932.28 412.28 o 1 3 0 1779.30 1649.38 33.80 o 0 4 0 16883.17 17920.75 295.33 o 2 4 0 2804.89 3023.66 41.56 o 4 4 0 2597.77 2765.97 52.25 o 1 5 0 1040.32 1025.83 18.26 o 3 5 0 12044.93 12029.31 111.60 o 0 6 0 10804.64 10591.45 237.00 o 2 6 0 446.11 434.42 13.86 o 4 6 0 1737.39 1863.22 42.69 o 6 6 0 266.41 340.49 25.27 o 1 7 0 5286.55 5353.65 46.62 o 3 7 0 2.32 14.36 11.02 o 5 7 0 8464.85 8463.98 111.21 o 0 8 0 111.05 101.91 17.36 o 2 8 0 7585.91 7593.49 132.22 o 4 8 0 380.00 406.82 21.36 o 6 8 0 539.89 575.75 27.81 o 8 8 0 1450.77 1430.27 63.28 o 1 9 0 313.30 314.48 18.69 o 3 9 0 3961.51 3929.05 78.73 o 5 9 0 369.33 357.71 23.88 o 7 9 0 1409.82 1439.99 43.42 o 0 10 0 5780.06 6023.09 113.65 o 2 10 0 141.99 151.21 19.18 o 4 10 0 2403.40 2224.24 60.94 o 6 10 0 1034.36 1037.53 42.88 o 8 10 0 67.79 89.31 26.69 o 10 10 0 1616.66 1789.10 92.69 o 1 11 0 312.38 311.95 26.22 o 3 11 0 372.26 385.19 30.37 o 5 11 0 618.66 652.18 36.63 o 7 11 0 502.24 558.59 40.02 o 9 11 0 15.83 17.05 28.33 o 0 12 0 58.67 25.89 33.85 o 2 12 0 1890.71 2009.36 54.84 o 4 12 0 133.23 169.31 30.03 o 6 12 0 262.73 233.79 33.56 o 8 12 0 1156.12 1162.40 59.20 o 1 13 0 259.32 286.63 34.07 o 3 13 0 1.71 -3.96 30.07 o 5 13 0 804.13 883.62 60.85 o 7 13 0 3.50 22.77 33.79 o 0 14 0 729.20 746.77 65.16 o 2 14 0 191.90 153.81 37.37 o 4 14 0 187.04 187.44 46.18 o 1 15 0 287.27 305.34 62.07 o 0 1 1 8535.78 9419.17 156.31 o -1 2 1 12884.16 13567.76 228.51 o 1 2 1 11814.88 12589.21 138.53 o -2 3 1 6703.45 6817.16 116.50 o 0 3 1 577.46 497.56 12.09 o 2 3 1 6464.97 6709.68 151.82 o -3 4 1 13771.41 14164.28 339.52 o -1 4 1 11908.93 11746.16 180.49 o 1 4 1 12292.63 12014.78 131.45 o 3 4 1 13368.31 14226.85 297.53 o -4 5 1 2789.43 2898.48 47.68 o -2 5 1 3244.72 3378.84 61.87 o 0 5 1 1427.23 1506.10 23.93 o 2 5 1 3160.87 3231.60 73.08 o 4 5 1 2772.40 2861.27 75.31 o -5 6 1 4009.72 4023.45 52.56 o -3 6 1 3372.92 3434.99 47.40 o -1 6 1 10639.30 10576.39 126.05 o 1 6 1 10431.42 10423.01 185.03 o 3 6 1 3540.68 3340.09 72.20 o 5 6 1 4225.62 4323.38 93.31 o -6 7 1 2383.23 2379.47 40.88 o -4 7 1 2537.42 2567.00 32.28 o -2 7 1 1359.07 1348.16 26.17 o 0 7 1 643.81 636.36 20.23 o 2 7 1 1200.18 1156.90 32.01 o 4 7 1 2694.84 2670.67 67.48 o 6 7 1 2396.90 2236.82 54.12 o -7 8 1 585.64 624.60 30.51 o -5 8 1 697.44 730.79 24.51 o -3 8 1 2486.63 2463.70 43.60 o -1 8 1 2737.65 2698.76 38.79 o 1 8 1 2745.09 2702.89 37.85 o 3 8 1 2584.07 2598.35 56.50 o 5 8 1 778.62 755.44 27.88 o 7 8 1 634.23 649.60 32.65 o -8 9 1 880.05 913.57 44.10 o -6 9 1 1540.74 1497.55 40.81 o -4 9 1 2991.58 3025.06 73.68 o -2 9 1 1370.89 1390.45 29.27 o 0 9 1 1213.91 1208.82 27.83 o 2 9 1 1376.72 1315.98 36.78 o 4 9 1 2807.04 2677.82 81.28 o 6 9 1 1511.95 1433.76 43.69 o 8 9 1 829.79 801.46 37.29 o -9 10 1 348.71 396.87 35.62 o -7 10 1 115.15 115.76 25.15 o -5 10 1 17.41 12.18 18.94 o -3 10 1 390.89 400.25 22.88 o -1 10 1 1023.13 993.68 30.14 o 1 10 1 1140.11 1001.46 34.15 o 3 10 1 384.54 391.18 27.08 o 5 10 1 32.07 7.87 22.94 o 7 10 1 115.12 107.88 25.55 o 9 10 1 351.06 389.69 37.54 o -10 11 1 214.35 225.44 35.92 o -8 11 1 797.77 817.58 48.11 o -6 11 1 1423.73 1443.73 55.43 o -4 11 1 1389.89 1344.08 46.87 o -2 11 1 1841.60 1817.56 58.88 o 0 11 1 754.05 776.16 32.80 o 2 11 1 1766.31 1798.68 47.49 o 4 11 1 1323.28 1313.51 42.95 o 6 11 1 1286.93 1275.06 52.70 o 8 11 1 757.58 777.67 45.64 o 10 11 1 252.26 181.59 50.66 o -7 12 1 183.21 160.85 36.18 o -5 12 1 99.46 88.94 26.24 o -3 12 1 453.06 425.21 41.19 o -1 12 1 732.00 768.11 49.37 o 1 12 1 690.98 714.83 34.85 o 3 12 1 554.86 545.92 33.18 o 5 12 1 127.14 126.48 28.30 o 7 12 1 172.22 180.87 33.93 o -6 13 1 775.01 929.33 80.21 o -4 13 1 907.64 891.60 54.69 o -2 13 1 501.00 498.13 46.12 o 0 13 1 771.83 778.98 52.53 o 2 13 1 506.53 569.86 42.17 o 4 13 1 870.33 916.23 52.72 o 6 13 1 724.63 693.72 45.26 o -5 14 1 317.49 449.45 62.31 o -3 14 1 357.06 363.88 43.85 o -1 14 1 521.23 536.64 50.70 o 1 14 1 602.51 551.20 50.46 o 3 14 1 408.13 444.73 46.35 o 5 14 1 345.06 362.86 42.99 o 0 15 1 39.51 89.81 71.15 o -1 1 2 4727.34 5273.16 114.09 o 1 1 2 4887.69 5666.81 160.62 o 0 2 2 23397.55 23834.72 449.09 o -3 3 2 14114.50 13864.61 503.04 o -1 3 2 2863.22 3113.18 86.88 o 1 3 2 2750.27 2890.17 80.53 o 3 3 2 14286.80 13928.84 581.06 o -2 4 2 9742.55 10109.01 118.98 o 0 4 2 2666.84 2658.83 77.84 o 2 4 2 10172.62 10490.02 195.67 o -5 5 2 8841.01 7593.13 506.58 o -3 5 2 616.68 607.84 15.76 o -1 5 2 8125.95 7967.24 145.88 o 1 5 2 8304.74 7996.13 205.44 o 3 5 2 585.18 574.81 28.13 o 5 5 2 8507.64 7627.64 306.70 o -4 6 2 82.84 84.58 14.85 o -2 6 2 4501.10 4572.33 82.82 o 0 6 2 5099.60 5318.96 67.93 o 2 6 2 4551.50 4482.64 72.94 o 4 6 2 112.61 112.95 16.10 o -7 7 2 3835.58 3648.34 80.47 o -5 7 2 27.81 23.16 15.48 o -3 7 2 4742.68 4487.00 115.41 o -1 7 2 1509.46 1490.21 34.32 o 1 7 2 1440.31 1453.72 34.20 o 3 7 2 4574.08 4435.23 81.17 o 5 7 2 33.80 46.17 18.27 o 7 7 2 3695.59 3531.49 140.71 o -6 8 2 2542.42 2546.46 46.05 o -4 8 2 2214.98 2155.63 42.17 o -2 8 2 207.71 218.47 15.51 o 0 8 2 8604.61 8835.35 126.76 o 2 8 2 206.64 209.93 20.32 o 4 8 2 2272.96 2249.31 60.13 o 6 8 2 2570.67 2443.91 80.52 o -9 9 2 1143.20 1251.66 75.75 o -7 9 2 22.53 17.88 20.93 o -5 9 2 1978.88 1848.00 51.78 o -3 9 2 3.24 -13.04 13.52 o -1 9 2 518.76 548.78 23.48 o 1 9 2 489.59 510.15 26.18 o 3 9 2 14.82 18.79 17.98 o 5 9 2 1921.40 1862.00 53.42 o 7 9 2 31.75 24.70 23.13 o 9 9 2 1162.87 1180.93 69.85 o -8 10 2 2267.06 2265.39 71.73 o -6 10 2 287.74 327.36 29.89 o -4 10 2 606.16 615.21 34.70 o -2 10 2 4884.87 5070.93 123.38 o 0 10 2 70.25 61.43 17.72 o 2 10 2 4922.18 4751.57 100.35 o 4 10 2 665.62 674.69 33.46 o 6 10 2 307.83 304.20 30.55 o 8 10 2 2277.08 2156.86 64.16 o -9 11 2 61.54 52.82 32.32 o -7 11 2 576.30 577.21 42.34 o -5 11 2 284.33 298.87 30.37 o -3 11 2 155.38 175.66 24.48 o -1 11 2 110.38 94.60 23.78 o 1 11 2 93.55 91.03 20.54 o 3 11 2 153.09 190.73 25.05 o 5 11 2 293.45 308.76 29.55 o 7 11 2 605.91 586.06 39.34 o 9 11 2 68.15 59.58 29.40 o -8 12 2 5.94 61.20 36.90 o -6 12 2 624.56 605.26 62.12 o -4 12 2 847.83 858.61 53.48 o -2 12 2 20.87 5.88 26.91 o 0 12 2 3275.61 3257.35 73.24 o 2 12 2 30.44 23.78 23.35 o 4 12 2 844.89 782.99 41.63 o 6 12 2 665.09 766.94 43.84 o 8 12 2 8.45 -7.34 27.85 o -5 13 2 53.90 51.50 35.24 o -3 13 2 642.95 661.48 55.56 o -1 13 2 82.87 67.54 31.51 o 1 13 2 90.08 103.67 28.18 o 3 13 2 593.51 653.29 45.58 o 5 13 2 67.16 31.15 29.53 o -4 14 2 5.39 0.69 37.15 o -2 14 2 697.36 789.45 56.95 o 0 14 2 46.01 70.91 36.83 o 2 14 2 675.45 682.21 60.55 o 4 14 2 9.91 43.62 35.87 o 0 1 3 8509.84 8331.13 112.55 o -1 2 3 7279.32 7303.80 142.05 o 1 2 3 7248.78 7116.53 112.61 o -2 3 3 3608.28 3998.67 167.03 o 0 3 3 1304.27 1413.29 25.25 o 2 3 3 3782.88 3850.27 151.33 o -3 4 3 6291.94 6237.67 102.08 o -1 4 3 6035.44 6081.44 156.75 o 1 4 3 6103.76 5993.01 144.42 o 3 4 3 6436.08 6122.25 190.93 o -4 5 3 2648.59 2617.88 48.26 o -2 5 3 2004.69 1990.51 37.51 o 0 5 3 146.82 148.66 11.31 o 2 5 3 2110.33 2055.19 39.27 o 4 5 3 2643.88 2586.68 94.06 o -5 6 3 3046.21 2824.34 93.25 o -3 6 3 2623.66 2559.78 57.00 o -1 6 3 5050.68 5036.43 96.87 o 1 6 3 5254.42 5198.53 168.11 o 3 6 3 2498.99 2487.70 51.56 o 5 6 3 2859.73 2650.35 95.59 o -6 7 3 1793.52 1841.13 56.32 o -4 7 3 2826.26 2852.26 66.07 o -2 7 3 1701.47 1647.08 32.52 o 0 7 3 994.11 940.94 33.99 o 2 7 3 1800.26 1744.89 49.26 o 4 7 3 2643.69 2702.16 89.49 o 6 7 3 1926.02 1864.35 52.18 o -7 8 3 361.50 374.38 28.47 o -5 8 3 547.62 487.60 24.77 o -3 8 3 1649.44 1568.58 34.59 o -1 8 3 1805.40 1717.76 41.16 o 1 8 3 1620.09 1634.66 57.09 o 3 8 3 1648.72 1631.74 43.17 o 5 8 3 568.74 519.71 32.92 o 7 8 3 266.71 240.62 28.21 o -8 9 3 421.79 440.22 35.38 o -6 9 3 1283.35 1283.19 39.27 o -4 9 3 2554.53 2442.09 48.65 o -2 9 3 1659.99 1614.57 40.47 o 0 9 3 1247.70 1261.43 34.64 o 2 9 3 1571.01 1571.38 78.42 o 4 9 3 2799.34 2683.02 117.63 o 6 9 3 1196.85 1142.74 66.76 o 8 9 3 461.15 474.13 36.14 o -9 10 3 171.03 136.24 34.98 o -7 10 3 27.05 35.47 24.43 o -5 10 3 74.61 66.97 21.97 o -3 10 3 317.34 343.62 28.66 o -1 10 3 523.52 537.33 30.56 o 1 10 3 557.03 619.45 31.53 o 3 10 3 299.62 316.98 26.54 o 5 10 3 51.29 38.47 25.05 o 7 10 3 7.63 -0.56 24.75 o 9 10 3 218.74 192.90 35.40 o -8 11 3 563.82 594.10 48.63 o -6 11 3 1044.74 1111.98 56.23 o -4 11 3 1271.82 1331.00 50.62 o -2 11 3 1296.64 1305.56 44.10 o 0 11 3 575.06 650.94 33.96 o 2 11 3 1404.93 1367.20 45.18 o 4 11 3 1239.53 1272.74 70.64 o 6 11 3 1142.23 1112.15 47.78 o 8 11 3 618.02 621.60 42.20 o -7 12 3 179.13 180.89 37.49 o -5 12 3 157.64 183.90 41.64 o -3 12 3 352.34 368.85 35.67 o -1 12 3 423.04 412.20 36.23 o 1 12 3 418.08 467.51 36.46 o 3 12 3 294.47 306.74 32.84 o 5 12 3 134.63 156.71 29.92 o 7 12 3 215.39 234.20 33.42 o -4 13 3 639.15 690.25 71.59 o -2 13 3 340.20 357.41 44.44 o 0 13 3 355.50 303.01 35.07 o 2 13 3 313.00 289.01 39.66 o 4 13 3 660.53 715.38 45.68 o -1 14 3 532.40 544.67 50.86 o 1 14 3 490.44 526.91 49.56 o 0 0 4 27532.88 22990.58 469.41 o -2 2 4 14565.14 14126.63 351.36 o 0 2 4 210.01 203.99 13.80 o 2 2 4 14057.19 13930.75 545.51 o -1 3 4 2623.09 2611.30 58.47 o 1 3 4 2354.75 2409.52 55.43 o -4 4 4 1854.09 1871.44 62.69 o -2 4 4 988.21 988.03 33.61 o 0 4 4 7040.02 7009.40 140.75 o 2 4 4 976.36 960.83 32.09 o 4 4 4 1557.01 1499.16 61.45 o -3 5 4 5558.99 5468.36 139.56 o -1 5 4 1011.62 1065.84 40.36 o 1 5 4 1178.94 1208.36 58.90 o 3 5 4 5680.74 5550.21 136.69 o -6 6 4 330.66 317.03 37.60 o -4 6 4 844.41 815.89 30.73 o -2 6 4 664.71 656.91 25.01 o 0 6 4 4725.11 4447.62 200.11 o 2 6 4 559.47 556.97 24.98 o 4 6 4 815.78 813.69 31.40 o 6 6 4 358.86 339.84 35.23 o -5 7 4 3941.35 3874.32 114.23 o -3 7 4 100.83 107.03 17.75 o -1 7 4 2395.05 2340.09 99.19 o 1 7 4 2381.28 2400.05 115.69 o 3 7 4 118.59 108.32 19.99 o 5 7 4 4248.81 3956.08 142.97 o -8 8 4 1364.20 1305.39 81.15 o -6 8 4 298.96 309.92 24.46 o -4 8 4 255.64 246.25 21.68 o -2 8 4 4121.50 4056.53 143.57 o 0 8 4 9.67 3.15 16.13 o 2 8 4 4038.65 3973.12 148.96 o 4 8 4 243.30 228.42 26.66 o 6 8 4 280.78 284.37 28.54 o 8 8 4 1320.66 1165.53 144.95 o -7 9 4 999.50 998.23 50.40 o -5 9 4 146.93 159.37 20.62 o -3 9 4 1724.67 1675.55 54.94 o -1 9 4 149.18 129.99 20.90 o 1 9 4 149.72 153.82 21.96 o 3 9 4 1815.73 1716.60 85.90 o 5 9 4 118.34 155.34 25.93 o 7 9 4 996.24 909.15 44.06 o -8 10 4 34.92 30.69 27.82 o -6 10 4 925.89 900.74 43.65 o -4 10 4 1444.87 1447.71 55.33 o -2 10 4 100.87 91.54 21.72 o 0 10 4 3618.97 3552.45 157.00 o 2 10 4 80.89 95.00 22.57 o 4 10 4 1399.31 1342.23 56.68 o 6 10 4 830.88 817.33 59.11 o 8 10 4 30.45 76.01 30.80 o -7 11 4 275.08 267.87 39.80 o -5 11 4 429.15 497.27 39.41 o -3 11 4 202.98 221.29 29.47 o -1 11 4 109.04 104.56 25.30 o 1 11 4 118.73 127.25 25.38 o 3 11 4 228.45 201.16 29.16 o 5 11 4 389.50 386.88 37.46 o 7 11 4 246.69 297.25 35.54 o -6 12 4 143.97 127.17 37.44 o -4 12 4 198.63 188.91 30.93 o -2 12 4 1302.00 1351.11 52.30 o 0 12 4 25.44 23.26 26.08 o 2 12 4 1324.66 1243.65 70.44 o 4 12 4 140.39 157.04 30.58 o 6 12 4 141.87 154.96 33.27 o -3 13 4 8.58 -13.96 35.45 o -1 13 4 209.75 203.75 34.40 o 1 13 4 269.63 282.71 40.07 o 3 13 4 6.57 13.71 35.02 o 0 1 5 1207.19 1205.20 27.43 o -1 2 5 3349.04 3337.13 97.98 o 1 2 5 2938.62 3007.90 85.48 o -2 3 5 1902.15 1929.77 105.85 o 0 3 5 674.63 714.96 28.80 o 2 3 5 2015.16 1907.35 35.52 o -3 4 5 3461.92 3206.33 116.76 o -1 4 5 4689.53 4703.30 184.97 o 1 4 5 5051.47 4908.19 178.50 o 3 4 5 3321.03 3199.89 84.16 o -4 5 5 1394.63 1282.25 44.94 o -2 5 5 737.78 710.08 38.44 o 0 5 5 243.89 285.92 20.75 o 2 5 5 798.28 803.72 52.88 o 4 5 5 1354.51 1338.32 51.60 o -5 6 5 1184.08 1163.61 44.22 o -3 6 5 2000.00 2072.71 106.35 o -1 6 5 3711.66 3696.51 211.03 o 1 6 5 3616.28 3595.85 130.73 o 3 6 5 2042.87 1961.69 90.80 o 5 6 5 1196.03 1128.63 43.42 o -6 7 5 933.37 842.76 41.82 o -4 7 5 763.27 811.77 32.92 o -2 7 5 367.89 375.95 26.66 o 0 7 5 30.88 17.95 20.11 o 2 7 5 279.45 305.77 26.49 o 4 7 5 817.98 856.57 51.03 o 6 7 5 959.21 924.59 58.74 o -7 8 5 475.35 521.54 35.08 o -5 8 5 310.63 341.88 29.73 o -3 8 5 781.57 796.10 37.75 o -1 8 5 1469.79 1491.50 51.79 o 1 8 5 1362.99 1424.05 48.26 o 3 8 5 811.51 791.22 62.47 o 5 8 5 340.38 362.87 33.70 o 7 8 5 463.87 482.24 40.84 o -8 9 5 603.15 658.29 41.07 o -6 9 5 819.62 862.97 43.50 o -4 9 5 907.89 915.55 42.94 o -2 9 5 526.45 556.41 32.65 o 0 9 5 310.05 306.26 28.87 o 2 9 5 526.74 568.54 40.62 o 4 9 5 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