#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018166.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_2018166_Fobs loop_ _publ_author_name 'Pourayoubi, Mehrdad' 'Tarahhomi, Atekeh' 'Saneei, Anahid' 'Rheingold, Arnold L.' 'Golen, James A.' _publ_section_title ; Different cyclic motifs in phosphoric triamides containing a C(O)NHP(O)(NH)~2~ skeleton and an R~2~^2^(10) graph set in three new compounds: a database analysis of hydrogen-bond strengths based on motifs ; _journal_coeditor_code YP3002 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o265 _journal_page_last o272 _journal_volume 67 _journal_year 2011 _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 102.056 _cell_angle_gamma 90.000 _cell_length_a 19.6435 _cell_length_b 4.9874 _cell_length_c 21.4823 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7584 _[local]_cod_data_source_file yp3002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' II in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.83 _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 0 147.52 142.05 9.34 o 2 0 0 1298.72 1256.59 27.49 o 3 0 0 118.74 111.53 15.35 o 4 0 0 63776.82 65188.51 779.93 o 5 0 0 2440.48 2444.69 52.74 o 6 0 0 7169.95 7802.52 113.51 o 7 0 0 36944.52 37430.26 266.76 o 8 0 0 681.47 648.80 38.80 o 9 0 0 5115.96 6015.11 120.87 o 10 0 0 3886.55 4012.30 103.05 o 11 0 0 11425.41 12248.61 189.68 o 12 0 0 3902.99 4019.14 115.11 o 13 0 0 2277.25 2207.78 83.39 o 14 0 0 453.08 463.86 41.59 o 15 0 0 3254.12 3376.52 130.41 o 16 0 0 4.49 -0.82 21.38 o 17 0 0 3478.07 3324.80 227.74 o 18 0 0 359.17 258.98 55.08 o 19 0 0 500.82 530.29 83.86 o 20 0 0 981.81 812.29 110.17 o 21 0 0 41.77 52.62 33.71 o 22 0 0 138.26 77.28 39.46 o 23 0 0 0.73 -37.82 37.82 o 24 0 0 1006.59 1174.86 124.97 o 1 1 0 8423.91 7869.47 69.06 o 2 1 0 725.56 761.38 22.47 o 3 1 0 30229.13 30634.99 196.76 o 4 1 0 170.32 220.06 10.65 o 5 1 0 301.03 300.32 18.91 o 6 1 0 337.51 347.69 21.55 o 7 1 0 6294.34 6392.92 56.49 o 8 1 0 886.31 986.29 23.15 o 9 1 0 792.78 845.37 23.11 o 10 1 0 5359.94 5194.60 63.48 o 11 1 0 38.45 50.02 9.87 o 12 1 0 54.10 48.09 9.71 o 13 1 0 234.19 169.57 20.37 o 14 1 0 4708.80 4845.56 124.49 o 15 1 0 78.75 60.59 23.05 o 16 1 0 122.05 111.45 16.81 o 17 1 0 1832.94 1761.29 108.85 o 18 1 0 83.16 50.69 29.97 o 19 1 0 1248.38 1121.06 89.21 o 20 1 0 5.13 -31.24 32.06 o 21 1 0 1836.50 2012.64 218.69 o 22 1 0 157.33 234.31 63.31 o 23 1 0 40.33 38.64 42.75 o 24 1 0 95.20 40.29 46.86 o 0 2 0 2766.63 2546.88 73.43 o 1 2 0 203.08 221.23 19.38 o 2 2 0 2230.10 2280.22 51.93 o 3 2 0 2941.03 2819.89 56.83 o 4 2 0 4588.44 4549.39 69.06 o 5 2 0 671.42 681.88 21.13 o 6 2 0 895.57 896.06 22.06 o 7 2 0 3010.18 3153.57 44.54 o 8 2 0 1673.25 1813.76 40.32 o 9 2 0 2421.03 2428.32 43.95 o 10 2 0 162.88 170.98 20.34 o 11 2 0 105.94 72.99 20.23 o 12 2 0 302.54 320.89 31.78 o 13 2 0 44.67 37.81 15.77 o 14 2 0 12.92 -0.98 21.12 o 15 2 0 390.25 452.79 53.63 o 16 2 0 1037.39 1119.74 82.86 o 17 2 0 125.93 88.13 36.86 o 18 2 0 155.41 131.34 41.81 o 19 2 0 447.98 376.49 49.32 o 20 2 0 280.41 351.06 90.44 o 21 2 0 0.08 3.01 30.99 o 22 2 0 78.63 107.70 56.73 o 23 2 0 0.02 -43.57 47.69 o 1 3 0 123.08 144.25 15.38 o 2 3 0 373.70 420.89 29.40 o 3 3 0 2184.26 2244.09 66.93 o 4 3 0 302.89 273.92 22.32 o 5 3 0 725.97 727.30 36.22 o 6 3 0 1440.32 1585.38 58.94 o 7 3 0 2299.59 2215.24 69.32 o 8 3 0 80.91 83.20 12.94 o 9 3 0 11.16 24.81 8.30 o 10 3 0 5230.71 5478.63 101.82 o 11 3 0 536.50 473.94 34.87 o 12 3 0 1041.79 957.47 53.98 o 13 3 0 44.08 39.35 21.38 o 14 3 0 993.40 1097.96 135.16 o 15 3 0 6.92 16.52 23.99 o 16 3 0 150.08 78.22 58.36 o 17 3 0 979.96 1104.49 103.85 o 18 3 0 661.35 814.70 85.62 o 19 3 0 3.68 43.78 28.24 o 20 3 0 9.38 89.94 32.37 o 21 3 0 1251.89 1458.94 124.11 o 22 3 0 150.62 136.48 63.31 o 0 4 0 2239.32 2175.47 122.67 o 1 4 0 739.58 765.34 48.42 o 2 4 0 5.12 33.23 13.28 o 3 4 0 346.31 317.39 27.45 o 4 4 0 1607.56 1638.32 80.13 o 5 4 0 102.81 81.23 18.36 o 6 4 0 64.89 49.68 22.74 o 7 4 0 2025.01 1928.05 93.85 o 8 4 0 1157.86 1353.87 77.64 o 9 4 0 262.69 255.77 33.37 o 10 4 0 264.40 241.90 49.80 o 11 4 0 2544.47 2898.84 162.17 o 12 4 0 35.34 -1.38 23.75 o 13 4 0 2.57 3.29 20.39 o 14 4 0 130.85 132.86 22.07 o 15 4 0 128.25 118.44 22.40 o 16 4 0 1270.17 1372.65 108.94 o 17 4 0 39.96 23.81 16.70 o 18 4 0 965.16 1193.84 76.24 o 19 4 0 383.28 486.01 96.12 o 1 5 0 2079.61 2195.06 106.51 o 2 5 0 1022.58 1067.69 83.82 o 3 5 0 178.15 160.47 34.30 o 4 5 0 20.10 50.32 29.67 o 5 5 0 1501.90 1718.99 107.60 o 6 5 0 673.16 633.88 72.62 o 7 5 0 85.80 60.07 28.73 o 8 5 0 56.80 47.74 22.23 o 9 5 0 18.05 7.46 20.42 o 10 5 0 89.06 77.14 32.14 o 11 5 0 1070.71 1219.45 122.94 o 12 5 0 660.71 761.43 99.48 o 13 5 0 459.55 723.70 80.81 o 14 5 0 139.30 107.54 35.69 o 15 5 0 9.11 13.98 62.48 o 16 5 0 406.02 747.34 147.17 o 0 6 0 1.14 -27.95 44.40 o 1 6 0 345.69 452.28 76.66 o 2 6 0 64.46 67.58 30.63 o 3 6 0 191.14 230.59 49.51 o 4 6 0 340.78 341.33 49.83 o 5 6 0 162.16 132.70 30.69 o 6 6 0 359.22 301.68 82.59 o 7 6 0 20.98 43.04 29.05 o 8 6 0 979.36 1157.37 121.57 o 9 6 0 127.95 158.68 84.68 o -24 1 1 52.69 50.15 43.57 o -23 1 1 1.35 -38.64 40.29 o -22 1 1 64.49 36.17 41.11 o -21 1 1 63.98 -11.51 34.53 o -20 1 1 21.00 10.14 20.54 o -19 1 1 24.64 29.39 17.38 o -18 1 1 642.12 545.58 50.71 o -17 1 1 0.03 -3.54 12.46 o -16 1 1 27.55 37.81 20.41 o -15 1 1 11.54 -8.83 10.81 o -14 1 1 806.38 785.44 52.47 o -13 1 1 36.58 23.28 8.75 o -12 1 1 28.31 30.84 15.26 o -11 1 1 2767.59 2964.18 65.17 o -10 1 1 176.54 156.17 12.47 o -9 1 1 4424.78 5288.80 76.64 o -8 1 1 544.77 546.52 23.31 o -7 1 1 9848.39 10616.45 133.20 o -6 1 1 853.73 911.54 22.47 o -5 1 1 6512.17 6835.15 56.76 o -4 1 1 7721.41 7744.06 79.52 o -3 1 1 2145.19 2222.59 37.44 o -2 1 1 3067.13 3032.23 43.16 o -1 1 1 307.93 348.54 17.72 o 0 1 1 8508.81 8679.81 74.56 o 1 1 1 713.75 747.47 24.43 o 2 1 1 8531.20 8920.35 93.70 o 3 1 1 1272.22 1359.00 25.57 o 4 1 1 9595.69 9642.45 156.46 o 5 1 1 3072.72 3034.19 82.71 o 6 1 1 1148.56 1287.54 56.78 o 7 1 1 67.81 71.40 12.85 o 8 1 1 0.28 0.61 4.12 o 9 1 1 1811.82 2118.55 33.99 o 10 1 1 9.10 6.73 4.11 o 11 1 1 4.56 -0.44 5.64 o 12 1 1 136.00 153.60 15.95 o 13 1 1 5.47 -6.06 7.81 o 14 1 1 0.23 -6.53 8.53 o 15 1 1 469.82 287.22 56.60 o 16 1 1 511.96 467.66 64.80 o 17 1 1 6.22 1.41 13.26 o 18 1 1 768.01 672.56 58.62 o 19 1 1 335.92 329.68 69.88 o 20 1 1 43.43 27.95 34.53 o 21 1 1 64.49 32.89 37.82 o 22 1 1 3.44 38.64 41.93 o 23 1 1 9.78 -3.29 43.57 o 24 1 1 471.60 564.82 91.26 o -23 2 1 153.60 200.61 73.99 o -22 2 1 35.74 -42.75 46.04 o -21 2 1 506.21 585.46 81.39 o -20 2 1 71.56 108.05 34.52 o -19 2 1 380.56 355.84 47.17 o -18 2 1 429.14 425.28 87.15 o -17 2 1 81.15 42.28 22.59 o -16 2 1 2446.85 2650.00 163.60 o -15 2 1 217.69 191.65 52.11 o -14 2 1 1331.16 1315.64 102.26 o -13 2 1 1173.85 1208.45 65.98 o -12 2 1 1411.86 1299.00 57.91 o -11 2 1 542.19 516.97 39.79 o -10 2 1 2559.06 2806.21 76.83 o -9 2 1 742.82 846.09 25.02 o -8 2 1 2286.12 2622.58 48.45 o -7 2 1 789.07 779.17 21.58 o -6 2 1 10.24 29.05 4.96 o -5 2 1 2841.19 3085.14 57.46 o -4 2 1 2925.56 3018.81 58.38 o -3 2 1 2784.76 2756.72 53.32 o -2 2 1 1374.39 1473.59 41.34 o -1 2 1 925.28 1102.85 36.64 o 0 2 1 2434.32 2498.55 55.23 o 1 2 1 1307.16 1469.11 42.28 o 2 2 1 0.22 -6.01 6.01 o 3 2 1 3281.92 3298.04 66.38 o 4 2 1 2.53 -3.67 4.60 o 5 2 1 16.61 29.55 5.18 o 6 2 1 24.85 21.34 6.80 o 7 2 1 1367.50 1511.71 35.25 o 8 2 1 4204.79 4525.51 135.60 o 9 2 1 369.21 371.45 38.86 o 10 2 1 1721.64 1821.08 87.76 o 11 2 1 15.72 5.48 12.56 o 12 2 1 197.13 187.21 35.20 o 13 2 1 103.92 133.82 23.62 o 14 2 1 12.20 32.60 16.87 o 15 2 1 45.03 45.38 18.77 o 16 2 1 126.89 149.77 33.30 o 17 2 1 589.15 670.39 60.66 o 18 2 1 26.02 77.08 24.92 o 19 2 1 214.00 218.72 49.37 o 20 2 1 58.67 52.61 37.00 o 21 2 1 55.78 42.75 42.75 o 22 2 1 0.97 -45.22 45.22 o 23 2 1 23.50 -4.93 49.33 o -22 3 1 100.16 32.89 56.73 o -21 3 1 45.63 85.23 33.62 o -20 3 1 172.65 196.76 53.03 o -19 3 1 492.01 478.25 92.49 o -18 3 1 824.29 1063.18 105.78 o -17 3 1 1190.61 1387.07 148.42 o -16 3 1 892.74 760.41 85.03 o -15 3 1 0.65 -10.85 10.85 o -14 3 1 22.04 34.36 13.64 o -13 3 1 19.86 30.68 13.91 o -12 3 1 10.59 2.36 11.17 o -11 3 1 6597.82 6894.45 136.26 o -10 3 1 260.20 284.85 22.90 o -9 3 1 4568.81 4696.20 106.73 o -8 3 1 1670.92 1683.65 67.18 o -7 3 1 8.88 0.57 7.99 o -6 3 1 375.44 350.60 28.94 o -5 3 1 775.85 806.45 41.12 o -4 3 1 526.89 539.46 33.19 o -3 3 1 347.74 356.24 26.16 o -2 3 1 7187.15 7764.89 125.28 o -1 3 1 958.22 948.15 41.97 o 0 3 1 905.06 925.48 38.53 o 1 3 1 1129.47 1283.29 46.06 o 2 3 1 3740.97 4064.42 90.79 o 3 3 1 1000.29 1025.11 43.76 o 4 3 1 107.90 105.33 14.40 o 5 3 1 602.80 603.14 35.91 o 6 3 1 60.12 136.54 30.70 o 7 3 1 71.03 53.65 14.25 o 8 3 1 553.98 528.93 30.02 o 9 3 1 2156.81 2207.85 62.41 o 10 3 1 816.64 796.97 32.96 o 11 3 1 469.71 447.63 48.16 o 12 3 1 409.74 381.55 47.05 o 13 3 1 729.94 626.58 58.86 o 14 3 1 1216.46 1290.63 109.06 o 15 3 1 282.76 175.52 37.97 o 16 3 1 101.09 47.70 25.35 o 17 3 1 2.35 22.97 27.42 o 18 3 1 20.44 39.57 27.95 o 19 3 1 15.55 7.57 32.32 o 20 3 1 8.15 11.55 30.80 o 21 3 1 166.87 240.51 56.89 o 22 3 1 276.44 369.97 96.19 o -19 4 1 582.60 590.49 53.71 o -18 4 1 97.51 41.77 27.34 o -17 4 1 37.21 14.65 18.87 o -16 4 1 15.52 16.69 15.97 o -15 4 1 153.19 132.48 52.81 o -14 4 1 868.22 864.58 62.06 o -13 4 1 59.34 43.04 18.69 o -12 4 1 136.81 143.69 33.97 o -11 4 1 0.02 35.59 22.96 o -10 4 1 20.36 -9.04 15.39 o -9 4 1 77.81 113.34 27.31 o -8 4 1 2.56 -10.62 14.76 o -7 4 1 326.93 268.87 33.29 o -6 4 1 731.07 663.77 48.97 o -5 4 1 45.87 50.02 17.33 o -4 4 1 83.82 44.28 21.39 o -3 4 1 2303.70 2363.52 89.81 o -2 4 1 360.85 296.15 28.88 o -1 4 1 786.05 708.64 44.87 o 0 4 1 970.85 884.39 51.01 o 1 4 1 0.32 4.61 11.01 o 2 4 1 1.68 16.08 11.10 o 3 4 1 363.67 345.62 33.78 o 4 4 1 821.70 816.43 52.67 o 5 4 1 1230.36 1238.82 71.63 o 6 4 1 11.41 18.83 14.71 o 7 4 1 6.75 -14.34 14.34 o 8 4 1 256.94 224.65 30.67 o 9 4 1 151.15 118.67 23.44 o 10 4 1 137.27 192.96 35.31 o 11 4 1 0.05 -7.82 26.43 o 12 4 1 20.13 3.88 24.45 o 13 4 1 58.58 44.05 25.53 o 14 4 1 276.03 316.48 36.18 o 15 4 1 43.92 41.18 25.39 o 16 4 1 43.79 58.45 33.25 o 17 4 1 641.70 665.14 68.82 o 18 4 1 8.21 108.38 37.96 o 19 4 1 32.40 8.50 51.80 o -16 5 1 356.29 147.17 78.10 o -15 5 1 147.22 101.13 66.59 o -14 5 1 260.53 492.83 80.12 o -13 5 1 162.13 86.34 40.58 o -12 5 1 184.32 174.33 56.01 o -11 5 1 224.95 196.48 47.87 o -10 5 1 344.76 350.23 86.43 o -9 5 1 910.41 1011.26 78.32 o -8 5 1 430.05 330.17 40.35 o -7 5 1 426.39 507.62 52.89 o -6 5 1 552.82 595.68 55.63 o -5 5 1 116.79 124.42 27.08 o -4 5 1 936.12 1020.26 78.03 o -3 5 1 5.90 -6.79 19.30 o -2 5 1 707.21 740.50 64.40 o -1 5 1 58.82 54.57 16.97 o 0 5 1 1474.17 1431.59 90.39 o 1 5 1 4.01 2.60 17.52 o 2 5 1 31.74 12.83 21.22 o 3 5 1 187.30 238.12 35.01 o 4 5 1 93.93 77.88 35.01 o 5 5 1 38.15 68.89 29.31 o 6 5 1 69.43 41.74 20.33 o 7 5 1 1083.08 1164.68 85.60 o 8 5 1 47.55 41.01 22.23 o 9 5 1 130.96 198.64 40.35 o 10 5 1 153.96 196.09 51.45 o 11 5 1 103.48 75.69 33.91 o 12 5 1 134.05 239.37 52.27 o 13 5 1 198.10 193.03 47.59 o 14 5 1 4.84 -8.33 36.64 o 15 5 1 4.98 -62.48 62.48 o 16 5 1 10.20 -2.47 64.13 o -9 6 1 91.91 103.59 69.88 o -8 6 1 39.37 37.64 35.79 o -7 6 1 449.72 494.76 90.90 o -6 6 1 55.76 52.50 27.75 o -5 6 1 731.70 856.48 83.78 o -4 6 1 47.44 25.64 29.35 o -3 6 1 1.96 -3.20 29.09 o -2 6 1 191.19 107.67 33.24 o -1 6 1 54.08 2.11 35.16 o 0 6 1 33.64 16.62 33.00 o 1 6 1 212.44 195.59 51.70 o 2 6 1 94.81 54.70 34.97 o 3 6 1 25.50 29.90 28.30 o 4 6 1 65.61 20.43 25.41 o 5 6 1 63.66 -20.86 27.14 o 6 6 1 82.96 117.77 31.60 o 7 6 1 62.42 32.60 26.83 o 8 6 1 23.90 35.54 48.79 o 9 6 1 3.43 -11.51 62.48 o -25 0 2 64.71 41.11 45.22 o -24 0 2 325.20 434.92 84.68 o -23 0 2 127.53 285.29 60.84 o -22 0 2 505.72 549.20 78.93 o -21 0 2 226.66 286.93 51.80 o -20 0 2 1041.55 1021.12 128.26 o -19 0 2 681.61 549.20 95.37 o -18 0 2 1213.69 1067.98 126.61 o -17 0 2 659.55 707.05 92.08 o -16 0 2 170.49 122.87 28.65 o -15 0 2 431.70 311.81 55.50 o -14 0 2 2548.60 2423.79 111.21 o -13 0 2 292.93 196.19 27.74 o -12 0 2 283.81 311.77 34.14 o -11 0 2 260.23 125.77 36.81 o -10 0 2 485.42 443.94 40.59 o -9 0 2 8712.70 8873.35 176.87 o -8 0 2 25072.73 24863.85 324.16 o -7 0 2 7913.52 7596.43 148.01 o -6 0 2 421.51 465.38 38.92 o -5 0 2 413.05 444.57 37.93 o -4 0 2 880.96 781.43 44.67 o -3 0 2 3958.24 3864.94 96.70 o -2 0 2 24.01 19.51 8.44 o -1 0 2 1566.31 1487.69 33.73 o 0 0 2 7795.81 7380.93 83.16 o 1 0 2 3435.65 3407.45 47.15 o 2 0 2 1969.89 1866.27 38.26 o 3 0 2 29437.76 29183.45 154.84 o 4 0 2 23.61 35.34 11.92 o 5 0 2 15.60 1.91 8.73 o 6 0 2 11899.23 12082.46 127.39 o 7 0 2 9202.16 9315.40 120.22 o 8 0 2 214.77 215.82 20.40 o 9 0 2 4276.25 4117.46 87.63 o 10 0 2 18.07 24.88 10.75 o 11 0 2 3355.58 3553.38 101.26 o 12 0 2 16.90 41.82 17.33 o 13 0 2 15938.88 16954.03 244.90 o 14 0 2 2020.06 2116.77 99.45 o 15 0 2 646.83 510.65 53.72 o 16 0 2 1656.53 1581.70 119.62 o 17 0 2 2063.26 2126.05 125.94 o 18 0 2 0.89 2.76 19.66 o 19 0 2 1469.64 1496.10 111.40 o 20 0 2 2262.17 2191.05 201.43 o 21 0 2 684.05 538.51 87.97 o 22 0 2 170.87 209.65 53.44 o 23 0 2 1254.88 1485.64 149.63 o -24 1 2 1.54 -3.29 46.86 o -23 1 2 52.33 70.71 50.97 o -22 1 2 0.11 13.98 39.46 o -21 1 2 1779.21 2034.02 226.09 o -20 1 2 12.03 -3.08 20.71 o -19 1 2 39.55 47.64 17.28 o -18 1 2 1354.52 1152.04 82.14 o -17 1 2 613.73 512.21 45.12 o -16 1 2 26.84 19.46 12.16 o -15 1 2 89.40 59.30 20.17 o -14 1 2 5074.79 4933.85 142.24 o -13 1 2 731.58 765.08 42.28 o -12 1 2 948.91 1103.17 50.77 o -11 1 2 1249.26 1279.04 52.21 o -10 1 2 676.08 676.31 33.40 o -9 1 2 1.08 7.62 6.34 o -8 1 2 1641.32 1560.06 41.82 o -7 1 2 1962.69 1935.78 43.30 o -6 1 2 0.16 8.85 6.77 o -5 1 2 518.46 549.62 24.22 o -4 1 2 12136.84 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