#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013397.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_2013397_Fobs loop_ _publ_author_name 'Averkiev, Boris B.' 'Antipin, Mikhail Yu.' 'Sheremetev, Aleksey B.' 'Timofeeva, Tatiana V.' _publ_section_title ; Four 3-cyanodifurazanyl ethers: potential propellants ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o383 _journal_page_last o387 _journal_volume 59 _journal_year 2003 _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 97.130 _cell_angle_gamma 90.000 _cell_length_a 13.6387 _cell_length_b 8.8992 _cell_length_c 6.9254 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file bm1529IVsup2.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' fur2a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.19 _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 2 0 0 621.13 572.17 2.21 o 4 0 0 548.37 541.11 3.15 o 5 0 0 31.03 28.34 0.50 o 6 0 0 329.76 328.24 3.13 o 7 0 0 1146.44 1245.76 6.62 o 8 0 0 643.53 678.40 5.52 o 9 0 0 299.77 325.89 3.45 o 10 0 0 48.92 45.70 0.83 o 11 0 0 26.62 26.85 0.62 o 12 0 0 14.01 14.79 0.54 o 13 0 0 1.86 2.61 0.49 o 14 0 0 161.11 157.09 2.16 o 15 0 0 35.33 27.40 0.83 o 16 0 0 4.20 3.31 0.57 o 1 1 0 977.46 847.10 2.54 o 2 1 0 8.99 6.63 0.17 o 3 1 0 30.03 28.43 0.40 o 4 1 0 4307.38 3887.12 7.00 o 5 1 0 577.30 553.24 3.70 o 6 1 0 101.13 111.60 1.36 o 7 1 0 92.91 98.16 1.18 o 8 1 0 81.65 90.69 1.14 o 9 1 0 109.47 116.52 1.38 o 10 1 0 104.62 101.18 1.32 o 11 1 0 63.66 63.95 1.01 o 12 1 0 10.19 10.42 0.50 o 13 1 0 56.26 56.70 1.06 o 14 1 0 1.63 1.24 0.53 o 15 1 0 0.06 0.28 0.52 o 16 1 0 2.49 2.36 0.57 o 1 2 0 33.85 31.34 0.44 o 2 2 0 735.64 711.54 3.38 o 3 2 0 2819.99 2675.47 4.96 o 4 2 0 418.35 436.28 3.26 o 5 2 0 14.35 13.53 0.33 o 6 2 0 302.25 304.76 3.26 o 7 2 0 643.65 685.16 5.28 o 8 2 0 284.85 304.11 3.19 o 9 2 0 198.26 204.09 2.46 o 10 2 0 7.93 7.94 0.41 o 11 2 0 9.20 7.82 0.45 o 12 2 0 35.83 36.01 0.79 o 13 2 0 16.71 17.00 0.64 o 14 2 0 28.79 29.03 0.77 o 15 2 0 0.14 0.27 0.52 o 1 3 0 4389.64 3919.76 7.29 o 2 3 0 16.33 19.38 0.37 o 3 3 0 1436.71 1390.58 5.97 o 4 3 0 998.68 974.02 5.40 o 5 3 0 231.25 241.03 2.42 o 6 3 0 2.07 1.38 0.25 o 7 3 0 97.61 104.66 1.36 o 8 3 0 215.35 231.19 2.52 o 9 3 0 4.70 6.18 0.41 o 10 3 0 0.10 0.48 0.38 o 11 3 0 34.29 33.06 0.70 o 12 3 0 20.88 24.95 0.72 o 13 3 0 57.21 62.25 1.11 o 14 3 0 0.22 0.31 0.50 o 15 3 0 0.01 0.09 1.64 o 0 4 0 126.79 106.71 1.33 o 1 4 0 177.19 182.53 1.94 o 2 4 0 70.82 68.50 0.87 o 3 4 0 32.15 37.00 0.57 o 4 4 0 437.87 452.11 4.14 o 5 4 0 207.40 209.47 2.51 o 6 4 0 133.17 145.14 1.74 o 7 4 0 100.25 96.47 1.22 o 8 4 0 115.42 114.69 1.44 o 9 4 0 168.02 157.22 2.03 o 10 4 0 42.26 41.81 0.83 o 11 4 0 0.02 -0.15 0.42 o 12 4 0 52.28 50.07 0.96 o 13 4 0 13.18 12.63 0.59 o 14 4 0 0.11 0.18 0.52 o 1 5 0 121.40 117.13 1.43 o 2 5 0 38.22 35.62 0.59 o 3 5 0 225.05 237.90 2.64 o 4 5 0 8.33 9.56 0.36 o 6 5 0 24.43 24.27 0.55 o 7 5 0 114.87 113.13 1.56 o 8 5 0 239.17 232.15 2.67 o 9 5 0 8.40 8.50 0.51 o 10 5 0 56.34 55.69 0.97 o 11 5 0 58.57 55.20 1.01 o 12 5 0 0.41 0.15 0.49 o 13 5 0 4.13 4.32 0.54 o 14 5 0 3.95 4.24 0.58 o 0 6 0 302.76 303.95 3.24 o 1 6 0 8.76 8.81 0.38 o 2 6 0 149.94 145.47 1.82 o 3 6 0 0.08 0.10 0.31 o 4 6 0 66.33 68.91 0.99 o 5 6 0 0.27 0.18 0.34 o 6 6 0 73.56 76.84 1.12 o 7 6 0 16.23 17.66 0.57 o 8 6 0 296.91 286.82 3.53 o 9 6 0 0.39 0.58 0.49 o 10 6 0 22.87 24.49 0.74 o 11 6 0 1.38 2.19 0.52 o 12 6 0 13.08 11.99 0.62 o 13 6 0 18.95 19.71 0.72 o 1 7 0 56.96 58.20 0.95 o 2 7 0 29.40 29.98 0.66 o 3 7 0 4.19 4.28 0.38 o 4 7 0 5.47 6.45 0.41 o 5 7 0 38.67 38.92 0.78 o 6 7 0 31.46 32.81 0.72 o 7 7 0 26.93 26.76 0.70 o 8 7 0 51.67 47.22 0.99 o 9 7 0 17.40 18.54 0.69 o 10 7 0 6.06 6.89 0.56 o 11 7 0 0.74 0.69 0.52 o 12 7 0 6.05 7.44 0.60 o 0 8 0 60.42 57.70 0.94 o 1 8 0 0.18 1.12 0.40 o 2 8 0 4.41 3.55 0.41 o 3 8 0 5.98 5.98 0.45 o 4 8 0 25.71 26.48 0.68 o 5 8 0 4.47 4.46 0.48 o 6 8 0 32.17 32.80 0.79 o 7 8 0 4.16 5.14 0.53 o 8 8 0 42.41 38.91 0.92 o 9 8 0 28.63 28.52 0.78 o 10 8 0 1.90 1.82 0.56 o 1 9 0 14.55 19.64 0.61 o 2 9 0 1.58 1.56 0.49 o 3 9 0 15.27 16.51 0.65 o 4 9 0 11.57 11.78 0.63 o 5 9 0 50.74 49.62 1.01 o 6 9 0 0.25 0.62 0.52 o 7 9 0 0.76 1.08 0.52 o 8 9 0 0.88 0.94 0.55 o 0 10 0 2.83 3.33 0.53 o 1 10 0 14.48 16.15 0.68 o 2 10 0 1.76 1.96 0.52 o 3 10 0 4.53 5.51 0.57 o 4 10 0 8.90 8.99 0.60 o 5 10 0 1.38 1.10 0.57 o -16 1 1 0.00 -0.48 0.56 o -15 1 1 15.99 19.71 0.72 o -14 1 1 9.54 10.01 0.62 o -13 1 1 239.91 230.87 2.99 o -12 1 1 5.18 4.86 0.47 o -11 1 1 100.31 103.12 1.41 o -10 1 1 512.86 527.30 5.57 o -9 1 1 119.13 130.79 1.61 o -8 1 1 1.19 1.27 0.26 o -7 1 1 112.52 116.64 1.37 o -6 1 1 269.39 234.53 2.73 o -5 1 1 113.82 118.54 1.30 o -4 1 1 1085.11 1008.37 4.60 o -3 1 1 2943.30 2578.19 5.22 o -1 1 1 2112.35 1907.37 3.69 o 0 1 1 237.62 217.99 3.31 o 1 1 1 148.71 136.64 1.31 o 3 1 1 2.87 2.16 0.15 o 4 1 1 1615.19 1563.32 5.99 o 5 1 1 866.22 968.99 5.17 o 6 1 1 2.91 4.52 0.26 o 7 1 1 791.83 835.49 5.67 o 8 1 1 365.31 378.47 4.22 o 9 1 1 123.07 130.32 1.62 o 10 1 1 57.42 57.85 0.90 o 11 1 1 139.93 136.12 1.79 o 12 1 1 92.17 80.26 1.29 o 13 1 1 1.55 1.90 0.48 o 14 1 1 4.49 2.69 0.49 o 15 1 1 7.68 7.57 0.56 o -15 2 1 3.18 4.06 0.56 o -14 2 1 2.40 2.76 0.52 o -13 2 1 8.75 10.12 0.54 o -12 2 1 27.00 27.37 0.68 o -11 2 1 21.67 22.23 0.63 o -10 2 1 11.01 11.58 0.47 o -9 2 1 214.47 219.80 2.53 o -8 2 1 61.35 67.19 0.95 o -7 2 1 26.42 27.28 0.48 o -6 2 1 392.55 394.50 3.67 o -5 2 1 102.36 77.88 0.95 o -4 2 1 35.01 33.93 0.53 o -3 2 1 597.09 552.73 3.45 o -1 2 1 554.44 523.15 2.96 o 0 2 1 248.42 236.39 3.08 o 1 2 1 620.71 613.09 3.26 o 2 2 1 172.87 183.28 1.93 o 3 2 1 66.38 59.87 0.73 o 4 2 1 817.44 821.30 4.64 o 5 2 1 398.81 455.35 3.82 o 6 2 1 99.30 107.79 1.39 o 7 2 1 0.00 0.27 0.26 o 8 2 1 85.08 98.38 1.30 o 9 2 1 6.68 8.30 0.38 o 10 2 1 37.79 39.61 0.72 o 11 2 1 0.04 0.35 0.40 o 12 2 1 121.57 111.62 1.55 o 13 2 1 37.31 33.71 0.78 o 14 2 1 2.49 3.04 0.51 o 15 2 1 11.19 14.24 0.64 o -15 3 1 27.68 29.00 0.87 o -14 3 1 39.68 38.28 0.91 o -13 3 1 0.09 0.12 0.47 o -12 3 1 2.90 1.65 0.44 o -11 3 1 123.76 125.24 1.71 o -10 3 1 411.76 399.31 4.23 o -9 3 1 143.56 143.08 1.81 o -8 3 1 61.40 60.12 0.87 o -7 3 1 262.15 252.96 2.84 o -6 3 1 271.98 295.28 3.46 o -5 3 1 237.11 230.68 2.35 o -4 3 1 407.19 416.07 3.63 o -3 3 1 9.65 14.32 0.38 o -2 3 1 8134.74 7126.81 12.77 o -1 3 1 17.41 19.42 0.40 o 0 3 1 63.43 62.83 0.89 o 1 3 1 29.02 30.40 0.46 o 2 3 1 1957.33 1796.82 6.68 o 3 3 1 170.86 164.13 1.82 o 4 3 1 292.13 301.57 3.21 o 5 3 1 90.57 91.18 1.17 o 6 3 1 180.67 192.28 2.10 o 7 3 1 17.38 20.23 0.46 o 8 3 1 398.48 400.09 4.77 o 9 3 1 6.19 5.56 0.40 o 10 3 1 2.09 2.72 0.39 o 11 3 1 0.22 -0.02 0.45 o 12 3 1 81.53 79.17 1.29 o 14 3 1 5.18 5.43 0.53 o 15 3 1 0.70 0.94 0.54 o -15 4 1 4.61 4.76 0.61 o -14 4 1 11.61 13.34 0.62 o -13 4 1 0.71 1.17 0.48 o -12 4 1 1.17 1.26 0.46 o -11 4 1 35.26 32.36 0.76 o -10 4 1 236.79 225.92 2.74 o -9 4 1 17.32 18.61 0.57 o -8 4 1 65.18 65.29 1.01 o -7 4 1 60.59 57.43 0.90 o -6 4 1 49.80 46.43 0.75 o -5 4 1 500.61 482.04 4.61 o -4 4 1 79.85 79.08 1.04 o -3 4 1 268.58 272.25 3.21 o -2 4 1 0.12 0.23 0.22 o -1 4 1 91.59 92.88 1.16 o 0 4 1 1.90 2.51 0.28 o 1 4 1 118.19 111.06 1.25 o 2 4 1 33.25 35.83 0.56 o 3 4 1 307.58 308.13 3.40 o 4 4 1 6.17 6.53 0.31 o 5 4 1 228.04 261.68 2.84 o 6 4 1 34.02 37.20 0.64 o 7 4 1 20.68 19.33 0.50 o 8 4 1 90.99 100.37 1.38 o 9 4 1 12.06 12.17 0.49 o 10 4 1 7.44 8.12 0.48 o 11 4 1 114.85 111.62 1.58 o 12 4 1 0.24 -0.09 0.49 o 13 4 1 0.57 0.81 0.49 o 14 4 1 12.08 13.97 0.65 o -14 5 1 14.03 14.76 0.70 o -13 5 1 0.53 0.07 1.84 o -12 5 1 0.72 1.11 0.50 o -11 5 1 31.59 28.33 0.72 o -10 5 1 106.51 93.61 1.44 o -9 5 1 5.12 4.32 0.45 o -8 5 1 67.51 67.62 1.08 o -7 5 1 30.10 31.35 0.67 o -6 5 1 161.45 165.26 2.08 o -5 5 1 1359.55 1315.73 8.20 o -4 5 1 118.69 116.02 1.51 o -3 5 1 57.54 53.16 0.81 o -2 5 1 369.61 367.55 3.95 o -1 5 1 63.07 57.81 0.83 o 0 5 1 16.99 20.00 0.53 o 1 5 1 5.82 6.00 0.29 o 2 5 1 13.92 13.16 0.37 o 3 5 1 4.87 4.46 0.30 o 4 5 1 122.71 117.01 1.50 o 5 5 1 119.84 124.04 1.59 o 6 5 1 83.35 90.58 1.19 o 7 5 1 10.60 11.25 0.46 o 8 5 1 16.02 15.26 0.52 o 9 5 1 2.38 2.44 0.44 o 10 5 1 4.73 4.67 0.48 o 11 5 1 18.32 18.71 0.65 o 12 5 1 37.45 33.83 0.83 o 13 5 1 2.01 3.34 0.56 o -13 6 1 0.47 0.67 1.82 o -12 6 1 34.21 34.92 0.86 o -11 6 1 34.03 29.86 0.83 o -10 6 1 107.93 104.02 1.53 o -9 6 1 121.69 113.28 1.58 o -8 6 1 96.54 90.99 1.34 o -7 6 1 11.20 10.50 0.49 o -6 6 1 19.89 21.28 0.58 o -5 6 1 93.00 94.28 1.35 o -4 6 1 1.61 1.66 0.36 o -3 6 1 503.45 492.68 5.24 o -2 6 1 79.35 79.57 1.08 o -1 6 1 459.49 445.26 4.85 o 0 6 1 46.84 45.10 0.83 o 1 6 1 218.07 224.78 2.46 o 2 6 1 0.00 0.09 0.31 o 3 6 1 240.23 239.30 2.68 o 4 6 1 0.39 0.51 0.32 o 5 6 1 0.40 0.37 0.34 o 6 6 1 31.64 34.63 0.71 o 7 6 1 36.31 36.95 0.76 o 8 6 1 14.56 13.13 0.55 o 9 6 1 18.40 17.61 0.62 o 10 6 1 0.33 0.27 0.50 o 11 6 1 0.49 0.76 0.52 o 12 6 1 7.83 7.25 0.58 o -12 7 1 5.75 4.18 0.61 o -11 7 1 14.72 15.15 0.62 o -10 7 1 2.02 2.22 0.54 o -9 7 1 53.24 49.49 0.94 o -8 7 1 0.00 0.39 0.46 o -7 7 1 12.24 12.01 0.55 o -6 7 1 25.74 26.76 0.67 o -5 7 1 4.56 4.13 0.42 o -4 7 1 0.97 1.04 0.37 o -3 7 1 3.31 3.06 0.38 o -2 7 1 8.48 8.51 0.42 o -1 7 1 93.30 97.10 1.33 o 0 7 1 2.90 2.47 0.26 o 1 7 1 26.06 27.31 0.62 o 2 7 1 84.13 83.01 1.16 o 3 7 1 13.90 16.93 0.52 o 4 7 1 57.62 54.68 0.93 o 5 7 1 17.88 16.89 0.54 o 6 7 1 55.01 53.55 0.98 o 7 7 1 0.06 -0.20 0.45 o 8 7 1 0.03 0.68 0.48 o 9 7 1 52.67 52.38 1.06 o 10 7 1 28.96 26.28 0.80 o 11 7 1 15.31 16.20 0.72 o -10 8 1 0.05 -0.19 0.54 o -9 8 1 0.03 -0.15 0.52 o -8 8 1 5.62 5.16 0.53 o -7 8 1 14.29 15.22 0.61 o -6 8 1 30.83 31.29 0.77 o -5 8 1 116.17 120.43 1.66 o -4 8 1 41.02 39.79 0.84 o -3 8 1 1.94 2.37 0.44 o -2 8 1 6.46 6.32 0.46 o -1 8 1 107.18 106.80 1.46 o 0 8 1 8.65 8.24 0.34 o 1 8 1 15.86 13.68 0.53 o 2 8 1 10.82 11.29 0.50 o 3 8 1 15.79 16.44 0.57 o 4 8 1 45.51 47.92 0.93 o 5 8 1 5.28 4.77 0.49 o 6 8 1 66.80 68.42 1.14 o 7 8 1 0.12 0.08 0.50 o 8 8 1 4.19 3.83 0.56 o 9 8 1 15.49 15.57 0.70 o 10 8 1 1.61 1.27 0.57 o -8 9 1 0.26 -0.05 0.56 o -7 9 1 0.17 0.14 0.55 o -6 9 1 2.67 2.14 0.51 o -5 9 1 24.75 27.47 0.77 o -4 9 1 0.00 -0.16 0.49 o -3 9 1 14.01 14.73 0.63 o -2 9 1 4.82 5.66 0.52 o -1 9 1 3.86 4.71 0.51 o 0 9 1 131.52 140.20 1.57 o 1 9 1 0.85 1.58 0.46 o 2 9 1 64.49 62.13 1.16 o 3 9 1 0.54 0.62 0.50 o 4 9 1 18.78 19.50 0.67 o 5 9 1 9.78 10.29 0.61 o 6 9 1 36.73 35.31 0.90 o 7 9 1 14.46 17.65 0.67 o 8 9 1 0.67 0.84 0.56 o -5 10 1 10.89 9.45 0.62 o -4 10 1 0.29 -0.07 1.92 o -3 10 1 2.54 2.15 0.55 o -2 10 1 16.55 19.21 0.67 o -1 10 1 2.25 2.80 0.55 o 0 10 1 2.22 2.66 0.38 o 1 10 1 8.00 8.92 0.60 o 2 10 1 8.90 8.13 0.59 o 3 10 1 24.85 26.56 0.80 o 4 10 1 0.80 0.79 0.57 o -16 0 2 1.81 1.24 0.54 o -15 0 2 25.65 24.37 0.71 o -14 0 2 16.48 13.69 0.62 o -13 0 2 129.39 145.68 1.95 o -12 0 2 83.10 82.92 1.24 o -11 0 2 1.43 1.62 0.38 o -10 0 2 100.34 106.40 1.43 o -9 0 2 384.31 407.65 4.64 o -8 0 2 273.98 286.67 2.97 o -7 0 2 91.35 99.91 1.22 o -6 0 2 262.45 293.98 3.24 o -5 0 2 458.95 446.47 3.63 o -4 0 2 739.80 724.85 4.20 o -3 0 2 328.73 318.84 2.66 o -2 0 2 1596.96 1473.46 5.28 o -1 0 2 262.18 236.78 2.09 o 0 0 2 449.77 421.14 2.11 o 1 0 2 0.08 0.21 0.12 o 2 0 2 3397.22 3256.33 6.54 o 3 0 2 101.96 121.32 1.26 o 5 0 2 10.20 13.78 0.34 o 6 0 2 311.16 351.58 3.70 o 7 0 2 199.31 199.32 2.19 o 8 0 2 14.25 11.52 0.39 o 9 0 2 2.95 4.53 0.35 o 10 0 2 83.31 78.51 1.16 o 11 0 2 25.12 26.94 0.65 o 12 0 2 81.07 77.48 1.20 o 13 0 2 29.05 35.61 0.80 o 14 0 2 4.66 4.60 0.51 o 15 0 2 1.37 1.79 0.51 o -16 1 2 0.89 0.81 0.57 o -15 1 2 17.92 16.00 0.65 o -14 1 2 0.15 0.12 0.51 o -13 1 2 0.07 -0.07 0.48 o -12 1 2 17.15 16.75 0.57 o -11 1 2 8.08 8.88 0.44 o -10 1 2 1.10 0.52 0.35 o -9 1 2 53.64 53.48 0.83 o -8 1 2 0.19 0.73 0.26 o -7 1 2 6.16 7.35 0.29 o -6 1 2 28.14 30.14 0.52 o -5 1 2 14.52 13.19 0.31 o -4 1 2 1366.52 1349.02 5.88 o -3 1 2 2.79 4.12 0.18 o -2 1 2 19.71 18.84 0.33 o -1 1 2 106.02 86.70 0.95 o 0 1 2 5144.87 4633.00 15.88 o 1 1 2 1.03 1.20 0.14 o 2 1 2 434.87 431.62 3.12 o 3 1 2 1809.69 1841.40 6.85 o 4 1 2 48.50 54.03 0.72 o 5 1 2 140.74 170.03 1.78 o 6 1 2 1326.60 1364.94 7.32 o 7 1 2 39.17 42.60 0.69 o 8 1 2 61.72 59.99 0.87 o 9 1 2 3.40 4.42 0.37 o 10 1 2 9.20 11.91 0.47 o 11 1 2 0.68 0.69 0.40 o 12 1 2 19.47 21.20 0.65 o 13 1 2 0.04 0.34 0.47 o 14 1 2 6.62 6.24 0.53 o 15 1 2 0.00 0.55 1.94 o -15 2 2 40.91 42.45 0.95 o -14 2 2 0.11 0.50 0.51 o -13 2 2 0.26 0.28 0.49 o -12 2 2 196.58 180.63 2.21 o -11 2 2 36.44 36.25 0.79 o -10 2 2 0.22 0.00 0.36 o -9 2 2 77.52 80.49 1.13 o -8 2 2 3.96 2.47 0.31 o -7 2 2 121.16 115.72 1.38 o -6 2 2 532.61 544.23 4.55 o -5 2 2 210.78 218.48 2.27 o -4 2 2 1498.13 1504.18 6.59 o -3 2 2 53.02 49.62 0.72 o -2 2 2 516.67 527.45 3.56 o -1 2 2 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