#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200881.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_2200881_Fobs loop_ _publ_author_name 'Tian, Jing-Zhi' 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Zhang, Yan' 'Xu, Jian-Hua' _publ_section_title ; 3-[(Diphenylmethylene)amino]phthalonitrile ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o151 _journal_page_last o153 _journal_volume 58 _journal_year 2002 _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 91.648 _cell_angle_gamma 90.000 _cell_length_a 15.3572 _cell_length_b 8.0212 _cell_length_c 26.7363 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7492 _[local]_cod_data_source_file ci6095Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ci6095 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.47 _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 2 0 0 9562.27 8245.85 477.56 o 4 0 0 29124.47 29956.66 1504.99 o 6 0 0 3583.12 4059.99 246.65 o 8 0 0 155.89 120.28 26.05 o 10 0 0 2272.33 2593.76 172.57 o 12 0 0 1858.96 1889.72 138.29 o 14 0 0 166.21 134.81 40.88 o 16 0 0 182.00 139.78 61.34 o 18 0 0 300.22 232.03 74.89 o 20 0 0 252.83 227.76 95.44 o 1 1 0 7547.51 7584.76 440.90 o 5 1 0 65.77 62.90 11.89 o 7 1 0 2515.80 2820.85 132.65 o 9 1 0 27.30 17.36 15.34 o 11 1 0 7.25 0.80 19.81 o 13 1 0 932.76 975.95 101.64 o 15 1 0 6.26 38.28 33.79 o 17 1 0 63.46 79.75 34.34 o 19 1 0 95.92 129.37 53.81 o 0 2 0 107958.06 70431.72 5836.30 o 2 2 0 12115.16 9465.82 992.46 o 6 2 0 2937.34 2520.93 135.67 o 8 2 0 81.76 75.88 16.66 o 10 2 0 46.79 36.71 19.19 o 12 2 0 125.99 119.56 26.68 o 14 2 0 54.61 40.81 26.80 o 16 2 0 1.93 43.53 30.08 o 18 2 0 2.58 3.53 29.75 o 20 2 0 3.89 83.21 51.36 o 3 3 0 309.47 244.03 25.11 o 5 3 0 6973.70 6998.69 311.48 o 9 3 0 201.23 222.30 28.89 o 11 3 0 275.43 267.04 34.43 o 13 3 0 1.07 -0.74 19.39 o 15 3 0 92.16 57.80 30.10 o 17 3 0 92.71 72.64 43.51 o 19 3 0 105.79 104.05 55.46 o 0 4 0 749.52 876.43 99.42 o 2 4 0 1143.11 881.30 240.23 o 4 4 0 4899.95 4910.25 224.82 o 6 4 0 452.90 409.28 44.80 o 8 4 0 1746.62 1834.27 107.28 o 10 4 0 157.73 133.46 33.91 o 12 4 0 3.49 10.54 21.84 o 14 4 0 210.04 165.65 43.14 o 16 4 0 32.22 38.25 37.37 o 18 4 0 29.90 12.30 40.94 o 3 5 0 948.32 893.33 54.63 o 5 5 0 297.07 344.32 36.98 o 7 5 0 30.07 43.15 21.96 o 9 5 0 650.68 669.09 55.85 o 11 5 0 129.58 150.95 40.06 o 13 5 0 17.18 18.88 32.18 o 15 5 0 4.11 25.35 31.76 o 17 5 0 103.12 82.03 45.39 o 0 6 0 1363.75 1350.13 151.07 o 2 6 0 3.41 19.53 17.24 o 4 6 0 1765.46 1727.30 105.25 o 6 6 0 2216.86 2238.94 130.69 o 8 6 0 1690.80 1577.90 122.11 o 10 6 0 0.35 8.32 32.39 o 12 6 0 92.39 72.57 39.41 o 14 6 0 162.96 148.13 49.37 o 16 6 0 385.14 311.67 72.78 o 1 7 0 61.61 13.64 26.96 o 3 7 0 10.91 12.74 22.03 o 5 7 0 208.96 186.12 46.77 o 7 7 0 224.64 195.63 45.60 o 9 7 0 131.37 135.66 44.15 o 11 7 0 35.98 6.90 30.86 o 13 7 0 4.96 0.25 35.37 o 15 7 0 74.40 102.87 50.43 o 0 8 0 739.16 727.66 115.54 o 2 8 0 296.71 322.67 55.11 o 4 8 0 18.83 22.45 36.25 o 6 8 0 237.00 277.02 57.81 o 8 8 0 59.03 47.77 37.42 o 10 8 0 59.96 32.52 43.30 o 12 8 0 6.40 -20.66 57.80 o 3 9 0 10.09 65.38 65.77 o 5 9 0 63.57 42.48 46.95 o 7 9 0 103.54 146.96 56.37 o 9 9 0 13.78 35.14 62.20 o 11 9 0 178.89 171.46 63.32 o -19 1 1 44.27 49.33 42.24 o -17 1 1 195.02 191.41 42.15 o -15 1 1 354.42 257.60 40.47 o -13 1 1 1347.67 1416.76 92.43 o -11 1 1 929.11 1064.39 73.31 o -9 1 1 658.89 728.19 52.39 o -7 1 1 434.54 480.72 37.34 o -5 1 1 4154.37 3811.05 172.92 o -3 1 1 7964.89 7378.64 355.38 o -1 1 1 14328.35 13536.79 641.32 o 1 1 1 22134.30 24363.11 2026.47 o 3 1 1 1825.09 1531.88 73.05 o 5 1 1 264.31 237.44 48.02 o 7 1 1 6.20 14.63 13.57 o 9 1 1 148.79 117.41 19.38 o 11 1 1 20.73 5.17 16.92 o 13 1 1 156.28 145.03 28.89 o 15 1 1 256.86 245.95 40.03 o 17 1 1 32.48 68.08 35.12 o 19 1 1 85.13 87.09 49.61 o -20 2 1 54.32 41.38 55.36 o -18 2 1 10.26 7.95 29.72 o -16 2 1 164.14 140.52 37.03 o -14 2 1 1154.91 1168.61 95.34 o -12 2 1 2135.81 2210.82 130.68 o -10 2 1 74.45 64.55 21.28 o -8 2 1 763.38 798.43 55.72 o -6 2 1 3362.90 3456.46 272.78 o -4 2 1 16814.06 14261.74 681.13 o -2 2 1 47223.37 56009.25 2638.23 o 0 2 1 3774.06 3422.82 211.78 o 2 2 1 4271.96 3795.53 170.70 o 4 2 1 7644.35 7427.46 326.52 o 6 2 1 4128.03 3638.14 167.38 o 8 2 1 2596.57 2174.62 283.50 o 10 2 1 11.91 4.24 15.08 o 12 2 1 0.02 -10.18 16.77 o 14 2 1 57.27 39.49 24.26 o 16 2 1 28.58 14.00 28.75 o 18 2 1 24.63 19.22 38.53 o 20 2 1 62.51 16.85 45.08 o -19 3 1 83.27 116.42 50.22 o -17 3 1 60.81 92.06 37.73 o -15 3 1 60.63 24.53 26.60 o -13 3 1 1131.32 1011.02 74.44 o -11 3 1 254.69 261.55 35.23 o -9 3 1 1.86 10.30 15.80 o -7 3 1 217.33 242.76 28.81 o -5 3 1 610.38 541.22 34.78 o -3 3 1 4.78 -2.17 9.13 o -1 3 1 3291.46 2467.39 277.24 o 1 3 1 3266.86 2790.09 177.53 o 3 3 1 3792.52 3337.37 154.05 o 5 3 1 130.21 131.61 19.72 o 7 3 1 65.22 71.11 15.48 o 9 3 1 622.23 580.24 53.23 o 11 3 1 27.05 8.12 17.08 o 13 3 1 0.18 -13.52 18.83 o 15 3 1 225.17 225.86 39.06 o 17 3 1 289.52 330.68 63.28 o 19 3 1 0.77 6.42 42.54 o -18 4 1 27.11 53.62 46.26 o -16 4 1 16.10 10.50 39.00 o -14 4 1 55.58 81.43 30.51 o -12 4 1 139.37 131.81 30.39 o -10 4 1 17.61 19.91 20.39 o -8 4 1 39.97 23.46 19.36 o -2 4 1 7051.56 7690.27 631.98 o 2 4 1 30.46 18.76 15.32 o 4 4 1 2860.96 2643.55 127.41 o 6 4 1 1669.74 1907.60 133.05 o 8 4 1 23.24 28.75 19.22 o 10 4 1 109.86 103.90 27.47 o 12 4 1 7.37 2.07 21.59 o 14 4 1 0.27 7.46 44.44 o 16 4 1 2.74 2.29 32.10 o 18 4 1 9.09 1.90 38.25 o -17 5 1 1.92 18.74 42.16 o -15 5 1 92.89 115.54 43.89 o -13 5 1 122.99 159.96 44.70 o -11 5 1 401.69 209.55 103.44 o -9 5 1 297.65 288.25 54.18 o -7 5 1 1517.29 1253.58 220.87 o -5 5 1 553.70 293.12 167.15 o -3 5 1 1027.69 650.39 209.25 o -1 5 1 1887.82 2151.78 150.09 o 1 5 1 410.86 506.89 53.89 o 3 5 1 42.32 43.43 16.81 o 5 5 1 1134.51 1195.24 78.63 o 7 5 1 16.39 20.34 20.08 o 9 5 1 88.11 62.54 23.69 o 11 5 1 13.43 0.79 26.15 o 13 5 1 3.05 -12.37 26.18 o 15 5 1 0.24 -28.07 44.10 o 17 5 1 278.57 295.90 64.18 o -16 6 1 26.28 24.53 42.71 o -14 6 1 67.92 24.06 47.62 o -12 6 1 412.02 327.28 60.39 o -10 6 1 0.07 -2.31 29.33 o -8 6 1 61.99 43.07 23.88 o -6 6 1 606.54 622.88 54.56 o -4 6 1 47.61 48.55 22.66 o -2 6 1 40.99 48.20 21.85 o 0 6 1 0.50 5.42 24.41 o 2 6 1 359.92 371.97 42.69 o 4 6 1 1563.82 1713.53 127.49 o 6 6 1 3303.02 3466.68 188.86 o 8 6 1 155.18 92.53 45.96 o 10 6 1 1.88 29.63 41.88 o 12 6 1 38.84 21.59 38.42 o 14 6 1 23.91 54.84 39.29 o 16 6 1 2.44 36.44 40.92 o -15 7 1 16.50 61.42 46.18 o -13 7 1 211.18 215.52 54.75 o -11 7 1 48.14 32.09 41.42 o -9 7 1 10.79 0.57 27.77 o -7 7 1 440.13 426.28 61.36 o -5 7 1 55.46 63.05 29.06 o -1 7 1 2450.80 2309.34 135.23 o 1 7 1 4995.64 5507.77 308.85 o 3 7 1 187.56 167.36 33.53 o 5 7 1 1204.06 1023.30 96.76 o 7 7 1 101.21 111.19 39.96 o 9 7 1 501.93 512.27 67.70 o 11 7 1 0.32 -26.74 33.20 o 13 7 1 322.32 201.24 53.57 o 15 7 1 17.23 22.30 44.55 o -12 8 1 199.51 193.42 57.08 o -10 8 1 91.07 69.27 71.18 o -8 8 1 2.95 -3.31 33.07 o -6 8 1 636.13 675.14 82.88 o -4 8 1 6.01 16.36 33.33 o -2 8 1 54.14 47.79 29.52 o 0 8 1 9.19 10.16 38.70 o 2 8 1 41.49 -1.59 31.43 o 4 8 1 206.92 181.23 50.76 o 6 8 1 870.92 854.11 93.66 o 8 8 1 52.03 62.58 40.26 o 10 8 1 50.06 54.80 43.14 o 12 8 1 0.30 -14.48 37.34 o -11 9 1 3.19 -13.24 46.87 o -9 9 1 0.33 11.95 40.66 o -7 9 1 177.64 199.08 58.05 o -5 9 1 200.69 154.27 58.02 o 3 9 1 6.53 16.80 44.54 o 5 9 1 0.16 -3.27 38.68 o 7 9 1 157.96 149.14 52.25 o 9 9 1 1.09 10.52 39.00 o 11 9 1 80.22 119.30 58.00 o 6 10 1 283.85 313.92 111.10 o -20 0 2 40.45 82.48 72.34 o -18 0 2 10.99 11.19 50.45 o -16 0 2 89.31 94.02 52.69 o -14 0 2 270.40 227.03 66.65 o -12 0 2 472.28 584.16 66.17 o -10 0 2 1980.02 2462.09 167.17 o -8 0 2 787.84 908.34 130.91 o -6 0 2 16396.68 14835.91 863.45 o -4 0 2 152470.66 222298.75 12686.21 o -2 0 2 10846.07 9589.19 803.89 o 2 0 2 2370.93 2359.10 258.17 o 4 0 2 469.18 396.90 28.85 o 6 0 2 3931.73 3193.09 171.55 o 8 0 2 737.20 801.54 60.19 o 10 0 2 74.59 105.46 27.63 o 12 0 2 3.73 10.61 23.31 o 14 0 2 1788.60 1794.88 150.35 o 16 0 2 147.74 136.42 52.98 o 18 0 2 103.39 88.06 62.16 o 20 0 2 585.07 710.78 137.04 o -19 1 2 29.27 -0.49 36.85 o -17 1 2 16.35 0.20 31.29 o -15 1 2 31.10 31.07 26.85 o -13 1 2 808.93 738.45 60.90 o -11 1 2 1084.97 1224.36 80.32 o -9 1 2 132.22 124.73 23.78 o -7 1 2 3194.03 3152.91 163.27 o -5 1 2 549.09 455.80 61.04 o -3 1 2 5591.05 5236.69 254.55 o -1 1 2 4820.18 4082.93 258.75 o 1 1 2 8305.67 6802.59 379.63 o 3 1 2 7957.13 7677.46 310.25 o 5 1 2 39.34 33.20 9.62 o 9 1 2 21.69 17.67 12.48 o 11 1 2 1033.18 993.33 60.91 o 13 1 2 2311.35 2362.25 136.03 o 15 1 2 28.03 29.65 26.74 o 17 1 2 199.76 194.59 40.59 o 19 1 2 203.56 294.83 62.41 o -20 2 2 12.24 55.90 52.68 o -18 2 2 116.19 92.03 40.35 o -16 2 2 173.95 157.04 38.83 o -14 2 2 20.83 18.52 24.72 o -12 2 2 224.90 229.95 43.01 o -10 2 2 733.39 821.61 60.29 o -8 2 2 964.80 1117.23 69.95 o -6 2 2 1412.20 1376.15 111.94 o -4 2 2 1501.33 1196.98 68.06 o -2 2 2 6026.22 5590.71 279.65 o 0 2 2 13695.42 12530.03 742.49 o 2 2 2 5849.19 5815.38 305.41 o 4 2 2 1336.04 1230.81 62.78 o 6 2 2 661.57 710.52 42.01 o 8 2 2 21.12 18.86 12.58 o 10 2 2 61.57 67.09 21.61 o 12 2 2 263.48 233.48 33.12 o 14 2 2 0.86 9.42 23.78 o 16 2 2 52.27 45.88 29.21 o 18 2 2 1.67 6.71 39.70 o 20 2 2 449.37 488.89 84.15 o -19 3 2 5.62 20.21 41.91 o -17 3 2 12.71 2.62 30.59 o -15 3 2 69.58 31.45 28.23 o -13 3 2 792.06 773.06 64.15 o -11 3 2 2239.15 2293.45 131.85 o -9 3 2 306.81 355.84 46.19 o -7 3 2 2134.97 2503.58 136.18 o -5 3 2 1834.40 1838.29 204.97 o -3 3 2 585.95 548.31 78.48 o 1 3 2 8631.24 9188.72 479.61 o 3 3 2 9367.64 9209.30 406.01 o 5 3 2 764.59 732.29 55.90 o 7 3 2 8225.39 9527.64 421.02 o 9 3 2 2.27 12.30 16.86 o 11 3 2 316.17 313.62 36.22 o 13 3 2 125.19 92.64 46.07 o 15 3 2 193.87 197.13 45.07 o 17 3 2 131.08 119.54 46.36 o 19 3 2 303.62 228.55 95.92 o -18 4 2 80.52 81.54 55.52 o -16 4 2 30.49 18.33 35.65 o -14 4 2 27.99 12.93 25.65 o -12 4 2 114.33 82.59 27.99 o -10 4 2 0.70 -0.78 20.22 o -8 4 2 2.60 -4.94 17.61 o -6 4 2 1230.03 1387.24 83.52 o -4 4 2 1480.10 1346.83 105.63 o -2 4 2 263.28 275.46 28.21 o 0 4 2 83.75 77.93 21.57 o 2 4 2 1722.29 1690.30 102.31 o 4 4 2 1854.71 1816.99 150.32 o 6 4 2 1200.16 1269.60 73.40 o 8 4 2 9.69 16.87 18.68 o 10 4 2 61.00 63.56 24.10 o 12 4 2 100.87 89.89 34.67 o 14 4 2 54.61 6.36 29.51 o 16 4 2 24.55 22.98 36.92 o 18 4 2 71.24 43.39 47.91 o -17 5 2 207.02 215.36 60.16 o -15 5 2 2.05 -11.04 32.91 o -13 5 2 66.21 51.05 30.06 o -11 5 2 169.58 126.58 31.30 o -9 5 2 49.36 44.43 23.73 o -7 5 2 565.92 448.54 42.78 o -5 5 2 8.10 -9.85 14.67 o -3 5 2 1017.46 834.15 57.32 o 1 5 2 932.60 948.82 68.31 o 3 5 2 812.06 815.08 52.22 o 5 5 2 30.76 51.87 21.56 o 7 5 2 522.49 523.32 47.02 o 9 5 2 63.58 80.47 32.43 o 11 5 2 24.91 13.12 28.27 o 13 5 2 424.10 331.91 55.08 o 15 5 2 70.81 56.79 37.83 o 17 5 2 24.36 48.21 45.44 o -16 6 2 20.40 65.13 48.02 o -14 6 2 24.25 -13.26 32.94 o -12 6 2 533.35 483.04 96.40 o -10 6 2 4.68 -3.18 29.93 o -8 6 2 99.28 68.43 26.75 o -6 6 2 343.15 247.30 44.76 o -4 6 2 68.03 63.83 24.61 o -2 6 2 52.23 77.85 25.79 o 0 6 2 3527.09 3594.31 237.89 o 2 6 2 760.12 790.45 64.65 o 4 6 2 2588.12 2644.05 148.76 o 6 6 2 433.84 409.49 56.85 o 8 6 2 19.58 16.06 28.21 o 10 6 2 17.96 -2.42 25.45 o 12 6 2 608.87 578.50 76.92 o 14 6 2 273.93 254.98 54.25 o 16 6 2 15.49 30.32 42.56 o -15 7 2 114.35 113.95 50.94 o -13 7 2 128.87 116.49 49.66 o -11 7 2 187.69 148.75 50.36 o -9 7 2 356.88 342.43 57.24 o -7 7 2 89.15 87.14 36.81 o -5 7 2 925.97 598.66 217.24 o -3 7 2 392.60 408.89 47.76 o -1 7 2 1111.66 913.05 234.95 o 1 7 2 221.32 255.16 42.84 o 3 7 2 1794.93 1685.65 140.77 o 5 7 2 72.20 110.19 41.25 o 7 7 2 227.17 242.78 51.26 o 9 7 2 83.02 67.01 36.51 o 11 7 2 0.46 10.58 34.10 o 13 7 2 227.08 184.22 57.61 o 15 7 2 179.24 212.88 61.17 o -12 8 2 66.58 13.22 39.42 o -10 8 2 93.17 87.18 47.39 o -8 8 2 108.19 126.63 49.34 o -6 8 2 211.13 214.79 49.90 o -4 8 2 1920.28 1974.98 152.29 o -2 8 2 26.61 42.03 30.81 o 0 8 2 64.04 68.25 45.53 o 2 8 2 108.43 85.66 40.69 o 4 8 2 112.24 142.10 49.74 o 6 8 2 466.73 494.46 71.33 o 8 8 2 225.00 220.79 54.03 o 10 8 2 0.36 -9.56 31.57 o 12 8 2 1.94 10.15 42.54 o -11 9 2 124.10 216.90 69.45 o -9 9 2 139.18 51.34 45.65 o -7 9 2 562.30 639.43 83.76 o -5 9 2 113.72 87.56 66.84 o 1 9 2 0.14 0.48 38.46 o 3 9 2 426.08 483.58 75.62 o 5 9 2 180.96 215.70 61.87 o 7 9 2 78.93 154.80 57.54 o 9 9 2 4.76 17.20 42.13 o 11 9 2 11.63 13.67 47.27 o -4 10 2 9.42 72.95 110.82 o 4 10 2 0.27 91.10 86.93 o 6 10 2 24.22 -17.86 47.25 o -19 1 3 65.73 58.34 37.38 o -17 1 3 271.17 224.76 52.10 o -15 1 3 19.52 18.86 22.93 o -13 1 3 497.38 452.07 46.70 o -11 1 3 378.22 424.20 43.03 o -9 1 3 85.49 114.91 24.00 o -7 1 3 1027.77 1080.87 117.42 o -5 1 3 13220.92 11165.72 535.45 o -3 1 3 7351.98 6473.76 313.08 o -1 1 3 309.52 317.89 19.48 o 1 1 3 9979.44 8131.01 452.83 o 3 1 3 3837.03 3526.45 146.35 o 5 1 3 156.77 172.74 14.21 o 7 1 3 786.83 607.60 61.31 o 9 1 3 1272.98 1125.79 101.24 o 11 1 3 160.27 153.82 27.98 o 13 1 3 21.71 33.42 22.95 o 15 1 3 520.87 497.05 52.12 o 17 1 3 118.98 93.27 32.33 o 19 1 3 23.25 35.37 48.16 o -20 2 3 22.57 5.12 62.71 o -18 2 3 47.35 51.30 33.05 o -16 2 3 98.30 87.71 31.52 o -14 2 3 24.36 5.11 24.27 o -12 2 3 8.96 1.68 20.49 o -10 2 3 2925.11 3345.15 178.88 o -8 2 3 15.89 10.29 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