#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:39:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180795 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012680.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_2012680_Fobs loop_ _publ_author_name 'Britton, Doyle' 'Young, Victor G.' 'Schlemper, Elmer O.' _publ_section_title ; Intermolecular interactions in cyanodimethylarsine and cyanodimethylstibine ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m307 _journal_page_last m309 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)' _symmetry_space_group_name_H-M 'C -1' _cell_angle_alpha 98.301 _cell_angle_beta 108.391 _cell_angle_gamma 90.680 _cell_length_a 10.7381 _cell_length_b 6.2534 _cell_length_c 7.8749 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file bk1648Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '(CH3)2AsCN in C-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.42 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -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 2 0 0 6091.61 7030.31 216.54 o 4 0 0 7250.75 7769.18 308.54 o 6 0 0 9182.52 10276.00 207.66 o 8 0 0 1366.34 1442.35 37.46 o 10 0 0 656.50 685.86 25.77 o 12 0 0 1607.08 1604.80 52.67 o -13 1 0 87.59 68.55 19.33 o -11 1 0 762.54 834.17 30.39 o -9 1 0 2033.14 2206.15 52.71 o -7 1 0 282.88 328.64 10.43 o -5 1 0 1504.29 1615.04 33.40 o -3 1 0 6127.32 6972.57 120.00 o -1 1 0 1364.37 1622.04 32.95 o 1 1 0 4687.60 4740.00 105.96 o 3 1 0 3004.85 2791.98 68.18 o 5 1 0 156.62 159.11 8.82 o 7 1 0 827.91 813.41 22.06 o 9 1 0 1518.38 1489.69 38.73 o 11 1 0 129.58 125.01 15.30 o 13 1 0 227.92 220.83 28.09 o -12 2 0 615.51 608.00 25.88 o -10 2 0 14.10 17.51 7.07 o -8 2 0 2083.32 2049.78 48.84 o -6 2 0 3391.19 3615.42 74.06 o -4 2 0 82.77 125.99 5.72 o -2 2 0 9145.88 11201.16 249.90 o 0 2 0 14520.49 18232.73 527.78 o 2 2 0 179.96 224.82 10.72 o 4 2 0 7248.45 7031.16 170.85 o 6 2 0 3910.52 3754.46 92.25 o 8 2 0 0.61 14.79 6.25 o 10 2 0 1629.98 1520.81 40.17 o 12 2 0 805.42 757.63 30.12 o -11 3 0 1549.15 1398.55 41.58 o -9 3 0 881.55 828.05 21.87 o -7 3 0 409.02 369.31 11.16 o -5 3 0 4873.79 4967.51 85.15 o -3 3 0 3447.61 3677.47 75.05 o -1 3 0 1272.28 1630.76 36.61 o 1 3 0 8932.41 10076.67 256.13 o 3 3 0 1530.82 1514.98 54.61 o 5 3 0 724.89 672.43 18.18 o 7 3 0 2508.48 2393.23 59.85 o 9 3 0 714.21 640.50 19.79 o 11 3 0 130.15 116.10 21.90 o -10 4 0 412.87 384.57 16.59 o -8 4 0 1918.47 1740.21 49.44 o -6 4 0 932.90 921.32 27.26 o -4 4 0 726.51 717.95 15.68 o -2 4 0 6636.17 7946.61 181.24 o 0 4 0 2334.08 2926.62 71.24 o 2 4 0 1266.45 1394.89 32.43 o 4 4 0 4016.65 4112.92 135.65 o 6 4 0 1060.57 973.68 25.88 o 8 4 0 195.33 193.96 11.10 o 10 4 0 1137.31 1063.53 30.67 o -9 5 0 69.04 74.62 9.24 o -7 5 0 578.66 542.95 18.42 o -5 5 0 1974.51 1943.08 54.55 o -3 5 0 293.50 294.04 10.81 o -1 5 0 1973.00 2325.64 54.13 o 1 5 0 2733.38 3103.30 71.87 o 3 5 0 3.71 3.55 4.19 o 5 5 0 1161.30 1118.06 29.35 o 7 5 0 947.06 920.71 25.81 o 9 5 0 7.15 20.03 10.24 o -8 6 0 556.67 511.82 19.26 o -6 6 0 62.75 62.34 8.36 o -4 6 0 2075.61 2130.69 60.03 o -2 6 0 1935.95 2154.97 50.77 o 0 6 0 112.73 102.42 6.84 o 2 6 0 2308.17 2509.31 74.49 o 4 6 0 1072.40 1130.95 35.62 o 6 6 0 4.98 0.72 8.70 o 8 6 0 636.99 646.68 65.33 o -5 7 0 758.58 701.15 37.35 o -3 7 0 8.22 6.40 12.52 o -1 7 0 1430.83 1448.04 35.58 o 1 7 0 753.58 781.71 25.95 o 3 7 0 70.11 84.81 9.96 o 5 7 0 705.70 713.24 78.66 o -2 8 0 140.64 166.28 17.10 o 0 8 0 443.34 435.49 18.42 o 0 -8 1 873.90 936.54 31.34 o 2 -8 1 176.85 176.66 25.85 o -5 -7 1 496.02 498.18 19.92 o -3 -7 1 663.40 669.88 23.28 o -1 -7 1 40.83 39.53 7.47 o 1 -7 1 699.34 726.13 19.96 o 3 -7 1 1201.22 1158.34 35.12 o 5 -7 1 9.63 15.69 9.57 o -8 -6 1 1115.53 1089.86 61.16 o -6 -6 1 1392.90 1378.92 43.17 o -4 -6 1 3.57 -1.06 7.33 o -2 -6 1 2283.73 2524.89 74.72 o 0 -6 1 3058.05 3396.71 78.79 o 2 -6 1 0.81 2.08 4.65 o 4 -6 1 2593.82 2637.55 73.60 o 6 -6 1 1416.06 1337.12 39.42 o 8 -6 1 9.97 8.00 10.48 o -9 -5 1 342.64 318.25 14.15 o -7 -5 1 219.56 212.25 10.61 o -5 -5 1 1434.17 1370.04 35.02 o -3 -5 1 572.68 630.44 20.41 o -1 -5 1 187.62 220.80 7.99 o 1 -5 1 2270.01 2673.60 62.11 o 3 -5 1 736.65 788.73 19.84 o 5 -5 1 384.58 399.57 14.37 o 7 -5 1 959.80 844.81 26.19 o 9 -5 1 172.11 146.56 17.40 o -10 -4 1 447.80 420.99 16.84 o -8 -4 1 2243.25 2101.98 53.42 o -6 -4 1 388.38 358.86 11.89 o -4 -4 1 1793.84 1673.52 64.35 o -2 -4 1 6039.61 6573.92 150.51 o 0 -4 1 1945.66 2402.76 55.69 o 2 -4 1 2716.28 2894.53 66.89 o 4 -4 1 6688.36 6913.21 157.87 o 6 -4 1 524.49 544.28 17.70 o 8 -4 1 1012.49 917.86 28.05 o 10 -4 1 1440.56 1296.05 38.83 o -11 -3 1 1350.84 1290.35 35.73 o -9 -3 1 48.65 58.10 8.37 o -7 -3 1 2576.87 2566.67 63.84 o -5 -3 1 4069.87 4074.24 99.63 o -3 -3 1 88.25 120.02 8.20 o -1 -3 1 4397.49 5167.56 118.25 o 1 -3 1 7723.61 9494.98 216.29 o 3 -3 1 3.22 16.56 3.76 o 5 -3 1 3726.04 3735.33 76.11 o 7 -3 1 1980.22 1806.87 48.22 o 9 -3 1 5.73 3.37 7.16 o 11 -3 1 494.37 503.52 30.12 o -12 -2 1 0.36 7.12 13.67 o -10 -2 1 1546.41 1450.30 38.26 o -8 -2 1 2095.12 2136.08 53.72 o -6 -2 1 59.86 58.60 5.51 o -4 -2 1 4529.95 4299.95 132.92 o -2 -2 1 6991.09 7810.31 225.46 o 0 -2 1 874.57 1182.82 27.49 o 2 -2 1 7992.13 8456.80 192.20 o 4 -2 1 6758.18 7061.35 143.10 o 6 -2 1 1.98 3.02 3.34 o 8 -2 1 1936.13 2021.37 48.31 o 10 -2 1 1186.83 1192.20 50.58 o 12 -2 1 6.60 12.52 13.73 o -13 -1 1 625.31 643.46 29.31 o -11 -1 1 703.69 744.65 27.99 o -9 -1 1 472.05 466.26 15.13 o -7 -1 1 4170.64 4535.47 111.03 o -5 -1 1 1370.23 1398.00 43.98 o -3 -1 1 1313.59 1380.57 42.98 o -1 -1 1 11615.39 11543.42 219.97 o 1 -1 1 4473.27 4390.97 100.10 o 3 -1 1 5496.43 5864.88 119.08 o 5 -1 1 7473.75 7850.98 159.80 o 7 -1 1 380.67 356.91 9.73 o 9 -1 1 828.37 805.47 28.07 o 11 -1 1 1212.12 1158.92 49.25 o -12 0 1 795.94 835.25 47.52 o -10 0 1 3313.42 3850.76 116.69 o -8 0 1 227.08 288.67 8.28 o -6 0 1 5024.72 6350.63 129.01 o -4 0 1 10319.41 12867.21 219.98 o -2 0 1 2717.30 2813.22 65.28 o 0 0 1 5581.83 4753.39 132.89 o 2 0 1 21145.53 19025.68 390.29 o 4 0 1 2117.57 2056.18 42.28 o 6 0 1 2270.23 2218.64 45.92 o 8 0 1 3287.87 3329.52 114.90 o 10 0 1 500.33 512.07 22.08 o 12 0 1 207.60 178.25 18.25 o -13 1 1 717.79 788.33 37.25 o -11 1 1 206.60 212.43 15.04 o -9 1 1 1237.89 1398.73 34.46 o -7 1 1 3245.52 3703.89 86.31 o -5 1 1 696.15 865.46 23.76 o -3 1 1 818.04 793.69 18.85 o -1 1 1 11969.87 12154.56 246.49 o 1 1 1 2712.73 2626.22 74.73 o 3 1 1 5578.23 5401.99 128.17 o 5 1 1 4715.81 4303.17 106.34 o 7 1 1 12.84 22.59 6.19 o 9 1 1 1108.68 1050.43 28.85 o 11 1 1 904.58 866.98 32.10 o -12 2 1 1212.82 1234.75 41.86 o -10 2 1 1315.37 1401.34 34.91 o -8 2 1 533.51 530.47 14.70 o -6 2 1 6171.89 6607.09 123.94 o -4 2 1 3540.69 3861.06 89.71 o -2 2 1 761.10 907.71 18.76 o 0 2 1 13866.43 15071.93 344.09 o 2 2 1 5206.04 5111.62 155.69 o 4 2 1 1041.54 895.96 23.13 o 6 2 1 4042.19 3596.34 88.80 o 8 2 1 949.29 881.34 24.59 o 10 2 1 63.95 83.48 17.65 o 12 2 1 572.40 484.80 32.56 o -11 3 1 231.77 225.46 14.24 o -9 3 1 2119.27 2035.23 48.96 o -7 3 1 767.78 710.42 14.74 o -5 3 1 715.46 665.22 16.77 o -3 3 1 4330.27 4878.05 98.92 o -1 3 1 2844.09 3325.14 90.23 o 1 3 1 964.10 971.89 35.28 o 3 3 1 5598.28 5718.17 121.10 o 5 3 1 1128.37 1024.89 37.72 o 7 3 1 412.52 397.17 13.67 o 9 3 1 1393.31 1333.08 45.65 o 11 3 1 386.90 338.94 19.25 o -12 4 1 1106.92 980.38 43.76 o -10 4 1 354.20 318.41 14.17 o -8 4 1 1187.32 1069.80 31.61 o -6 4 1 4062.84 4147.74 96.94 o -4 4 1 979.09 980.85 20.93 o -2 4 1 1944.96 2340.57 47.82 o 0 4 1 8029.24 8532.67 223.61 o 2 4 1 933.24 920.48 19.84 o 4 4 1 1951.67 1876.70 47.08 o 6 4 1 2505.58 2386.72 59.96 o 8 4 1 178.70 187.22 11.25 o 10 4 1 287.41 255.93 39.48 o -11 5 1 443.75 436.36 26.66 o -9 5 1 629.39 566.18 19.85 o -7 5 1 11.57 13.26 6.45 o -5 5 1 1031.91 973.60 34.09 o -3 5 1 1238.42 1323.67 31.69 o -1 5 1 8.66 17.69 3.40 o 1 5 1 1678.87 1734.38 48.85 o 3 5 1 1203.74 1253.22 32.16 o 5 5 1 16.20 14.71 6.48 o 7 5 1 575.27 566.78 22.03 o 9 5 1 338.00 364.26 21.87 o -8 6 1 1229.16 1125.26 51.08 o -6 6 1 902.99 882.66 38.57 o -4 6 1 58.38 56.51 8.14 o -2 6 1 2488.18 2765.62 64.55 o 0 6 1 2144.19 2257.28 67.10 o 2 6 1 121.48 125.40 9.50 o 4 6 1 2079.36 2098.25 63.41 o 6 6 1 748.00 744.83 27.00 o -7 7 1 162.27 152.24 17.30 o -5 7 1 872.58 761.47 25.39 o -3 7 1 405.33 420.42 16.98 o -1 7 1 181.97 194.77 16.28 o 1 7 1 1186.35 1194.47 37.67 o 3 7 1 207.58 206.76 13.67 o -2 -8 2 68.42 77.34 15.26 o 0 -8 2 223.20 252.14 14.15 o 2 -8 2 729.99 684.66 38.47 o -5 -7 2 8.04 15.06 9.16 o -3 -7 2 1198.30 1203.06 37.88 o -1 -7 2 909.26 976.30 31.19 o 1 -7 2 5.65 6.73 6.17 o 3 -7 2 1209.98 1151.02 35.11 o 5 -7 2 893.22 842.48 27.61 o -8 -6 2 51.18 49.36 10.28 o -6 -6 2 1815.34 1850.30 56.47 o -4 -6 2 1170.22 1198.14 37.27 o -2 -6 2 115.08 139.02 8.63 o 0 -6 2 1969.35 2202.20 51.99 o 2 -6 2 1729.51 1803.40 43.00 o 4 -6 2 5.11 5.58 7.04 o 6 -6 2 1312.91 1232.43 36.91 o 8 -6 2 607.85 529.93 20.46 o -9 -5 2 832.47 750.13 22.64 o -7 -5 2 582.81 557.92 34.40 o -5 -5 2 386.96 392.64 14.59 o -3 -5 2 2089.81 2207.39 65.50 o -1 -5 2 708.69 849.01 21.15 o 1 -5 2 333.32 335.46 16.32 o 3 -5 2 2712.63 2783.71 64.81 o 5 -5 2 615.96 628.88 21.68 o 7 -5 2 555.13 502.22 18.11 o 9 -5 2 897.22 785.43 26.12 o -10 -4 2 77.12 73.59 9.53 o -8 -4 2 1712.34 1677.13 43.09 o -6 -4 2 3983.89 3800.79 93.69 o -4 -4 2 63.09 50.47 4.93 o -2 -4 2 4108.49 4267.04 98.07 o 0 -4 2 5862.59 6877.64 157.37 o 2 -4 2 337.17 385.06 10.76 o 4 -4 2 2945.82 2929.42 67.99 o 6 -4 2 3057.01 2875.25 79.41 o 8 -4 2 20.69 17.34 7.43 o 10 -4 2 583.29 521.22 20.35 o -11 -3 2 635.94 666.35 27.01 o -9 -3 2 1742.66 1716.24 44.24 o -7 -3 2 11.36 15.02 5.06 o -5 -3 2 3389.28 3399.18 83.33 o -3 -3 2 3390.86 3548.47 72.02 o -1 -3 2 78.88 130.24 6.14 o 1 -3 2 2923.14 3185.55 73.16 o 3 -3 2 5298.26 5220.78 119.43 o 5 -3 2 56.22 67.39 4.45 o 7 -3 2 2234.23 2083.34 69.71 o 9 -3 2 1300.08 1203.67 35.80 o 11 -3 2 7.58 13.23 17.10 o -12 -2 2 787.04 824.09 31.60 o -10 -2 2 21.06 17.42 7.16 o -8 -2 2 4263.47 4486.07 136.56 o -6 -2 2 4099.41 4291.89 156.04 o -4 -2 2 722.92 875.75 37.10 o -2 -2 2 9597.99 10076.95 204.02 o 0 -2 2 7482.53 8016.00 182.30 o 2 -2 2 210.65 206.06 5.97 o 4 -2 2 7471.76 6992.54 142.01 o 6 -2 2 2303.93 2137.66 44.34 o 8 -2 2 327.77 297.86 9.67 o 10 -2 2 1096.69 1042.01 35.82 o -13 -1 2 210.26 230.78 19.49 o -11 -1 2 1189.67 1438.94 58.00 o -9 -1 2 385.26 444.63 25.34 o -7 -1 2 1905.15 2050.65 55.86 o -5 -1 2 4470.92 4435.20 84.43 o -3 -1 2 76.12 109.24 4.95 o -1 -1 2 2216.03 2074.19 42.22 o 1 -1 2 3577.44 3226.70 65.52 o 3 -1 2 855.88 769.38 16.39 o 5 -1 2 1661.13 1646.05 34.33 o 7 -1 2 2935.13 2905.48 60.15 o 9 -1 2 166.22 168.38 15.80 o 11 -1 2 283.48 274.47 25.64 o -12 0 2 185.80 219.27 16.25 o -10 0 2 1367.79 1762.34 55.47 o -8 0 2 6613.10 8429.89 195.49 o -6 0 2 789.15 954.92 18.77 o -4 0 2 8502.15 8821.56 203.67 o -2 0 2 18266.65 15916.34 323.07 o 0 0 2 5350.58 5048.15 119.45 o 2 0 2 6621.90 6169.68 125.58 o 4 0 2 13748.42 13345.13 270.58 o 6 0 2 659.82 577.09 13.80 o 8 0 2 2036.78 2015.80 51.09 o 10 0 2 1751.13 1668.25 75.92 o 12 0 2 82.58 81.21 24.02 o -13 1 2 505.88 622.20 26.39 o -11 1 2 1471.42 1857.44 58.96 o -9 1 2 10.32 21.47 3.98 o -7 1 2 3855.11 4508.65 84.81 o -5 1 2 3381.01 3349.11 78.20 o -3 1 2 361.86 363.21 14.46 o -1 1 2 3053.07 2799.20 56.90 o 1 1 2 3584.04 3234.58 65.86 o 3 1 2 30.86 43.12 4.82 o 5 1 2 3119.36 3031.39 62.25 o 7 1 2 1208.93 1143.39 30.51 o 9 1 2 39.27 40.44 9.05 o 11 1 2 402.70 404.61 32.77 o -12 2 2 76.68 79.74 11.94 o -10 2 2 1808.20 2024.64 49.00 o -8 2 2 1463.61 1594.15 30.97 o -6 2 2 896.29 969.09 23.63 o -4 2 2 6562.41 6640.73 153.82 o -2 2 2 2764.28 2896.53 59.01 o 0 2 2 193.15 220.70 8.64 o 2 2 2 7520.08 7320.25 164.11 o 4 2 2 3361.34 2724.83 119.74 o 6 2 2 384.63 361.77 23.20 o 8 2 2 2124.27 1961.02 60.96 o 10 2 2 506.20 500.45 23.74 o -13 3 2 730.56 703.99 42.94 o -11 3 2 481.54 475.30 15.59 o -9 3 2 740.56 751.69 16.13 o -7 3 2 4317.53 4455.21 104.02 o -5 3 2 806.19 784.79 19.54 o -3 3 2 2102.52 2374.32 48.64 o -1 3 2 6271.07 6684.06 153.64 o 1 3 2 1505.67 1382.14 36.43 o 3 3 2 2188.57 2040.99 42.23 o 5 3 2 4034.69 3854.33 95.23 o 7 3 2 198.75 199.26 11.32 o 9 3 2 562.39 545.18 24.61 o -12 4 2 389.52 347.95 17.44 o -10 4 2 1472.95 1390.40 40.84 o -8 4 2 111.29 117.21 7.47 o -6 4 2 2022.64 2077.38 49.52 o -4 4 2 3465.61 3610.37 83.99 o -2 4 2 284.01 299.37 9.05 o 0 4 2 1668.39 1694.87 35.20 o 2 4 2 3820.62 3674.86 90.18 o 4 4 2 280.00 281.41 10.50 o 6 4 2 857.11 841.60 60.65 o 8 4 2 886.00 880.88 70.11 o -11 5 2 11.20 13.43 14.25 o -9 5 2 700.06 614.22 28.49 o -7 5 2 989.05 932.65 69.61 o -5 5 2 19.93 26.03 6.40 o -3 5 2 1445.80 1616.90 42.19 o -1 5 2 1466.70 1609.76 35.04 o 1 5 2 1.35 -1.42 4.53 o 3 5 2 1812.59 1760.34 44.52 o 5 5 2 928.92 857.50 60.65 o 7 5 2 63.59 69.05 21.57 o -8 6 2 341.89 325.17 33.17 o -6 6 2 2016.45 1995.82 56.85 o -4 6 2 571.41 606.21 20.43 o -2 6 2 387.34 406.65 15.78 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