#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200155.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_2200155_Fobs loop_ _publ_author_name 'Deschamps, Jeffrey R.' 'Moriarty, R. M.' 'Gilardi, Richard D.' _publ_section_title ; 1,4-Bis(dinitromethyl)cubane ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o149 _journal_page_last o150 _journal_volume 57 _journal_year 2001 _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 99.043 _cell_angle_gamma 90.000 _cell_length_a 11.2481 _cell_length_b 7.1112 _cell_length_c 16.1263 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.9066 _[local]_cod_data_source_file cv6001Isup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' mor11aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.90 _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 42.65 29.71 3.30 o 2 0 0 13017.56 9620.64 1444.36 o 3 0 0 4724.30 3992.82 709.88 o 4 0 0 341.01 296.32 1.89 o 5 0 0 46.56 68.76 11.35 o 6 0 0 210.39 171.88 22.94 o 7 0 0 17.71 13.27 3.11 o 8 0 0 357.06 370.09 52.34 o 9 0 0 315.44 314.26 36.32 o 10 0 0 6.59 13.78 2.01 o 11 0 0 709.12 697.29 42.55 o 12 0 0 4.31 4.72 0.49 o 1 1 0 1.18 0.49 0.17 o 2 1 0 3366.02 3178.75 162.60 o 3 1 0 2022.64 1792.03 57.16 o 4 1 0 123.90 108.76 5.33 o 5 1 0 16.36 13.62 1.43 o 6 1 0 327.38 369.13 32.41 o 7 1 0 21.67 16.66 1.22 o 8 1 0 6.24 5.49 0.66 o 9 1 0 0.28 -0.16 0.62 o 10 1 0 54.98 49.82 3.56 o 11 1 0 22.38 18.91 1.76 o 12 1 0 20.65 19.51 0.70 o 0 2 0 201.45 222.51 4.51 o 1 2 0 2841.39 2632.73 24.66 o 2 2 0 47.41 40.16 1.80 o 3 2 0 915.74 840.84 40.40 o 4 2 0 3964.91 3914.76 120.66 o 5 2 0 368.28 346.35 13.44 o 6 2 0 3.50 3.15 0.72 o 7 2 0 1184.66 1127.24 95.37 o 8 2 0 34.74 38.96 2.11 o 9 2 0 43.63 39.78 2.53 o 10 2 0 62.13 58.09 4.57 o 11 2 0 48.44 47.85 2.89 o 1 3 0 1741.04 1589.85 29.52 o 2 3 0 947.88 949.02 22.86 o 3 3 0 295.78 279.66 9.23 o 4 3 0 47.46 62.06 3.04 o 5 3 0 34.44 40.91 1.73 o 6 3 0 713.47 698.78 35.25 o 7 3 0 96.21 96.30 6.99 o 8 3 0 202.97 198.76 16.63 o 9 3 0 2.11 3.98 0.69 o 10 3 0 102.70 91.74 4.43 o 11 3 0 5.73 4.40 0.44 o 0 4 0 765.08 777.19 2.70 o 1 4 0 265.32 278.02 5.86 o 2 4 0 17.48 22.97 1.26 o 3 4 0 260.95 255.02 8.78 o 4 4 0 143.59 124.56 5.80 o 5 4 0 153.40 149.38 5.58 o 6 4 0 1.13 3.23 1.08 o 7 4 0 5.77 8.05 0.80 o 8 4 0 177.19 196.05 16.81 o 9 4 0 75.67 62.26 3.97 o 10 4 0 4.11 4.17 0.59 o 1 5 0 174.06 163.15 3.29 o 2 5 0 14.83 15.91 0.75 o 3 5 0 100.73 106.91 2.31 o 4 5 0 30.13 29.63 1.01 o 5 5 0 82.14 79.23 3.29 o 6 5 0 12.07 16.43 0.95 o 7 5 0 2.63 4.28 0.76 o 8 5 0 70.42 64.95 6.42 o 9 5 0 116.73 112.08 4.91 o 0 6 0 58.05 48.30 1.79 o 1 6 0 0.28 -0.05 0.59 o 2 6 0 97.21 83.63 2.00 o 3 6 0 112.66 131.48 3.11 o 4 6 0 5.91 7.97 0.76 o 5 6 0 107.55 87.09 2.70 o 6 6 0 19.19 13.50 0.89 o 7 6 0 100.60 85.13 4.79 o 1 7 0 27.85 29.31 1.04 o 2 7 0 42.46 40.15 1.61 o 3 7 0 56.56 62.78 3.59 o 4 7 0 21.06 20.69 1.26 o 5 7 0 25.97 26.44 1.27 o -12 1 1 76.62 75.48 1.90 o -11 1 1 105.04 113.39 6.11 o -10 1 1 49.86 56.36 5.87 o -9 1 1 134.89 148.55 7.38 o -8 1 1 113.45 144.23 6.86 o -7 1 1 1.90 -0.14 0.69 o -6 1 1 110.59 131.80 5.07 o -5 1 1 1016.79 1095.91 16.63 o -4 1 1 3901.10 3869.04 58.13 o -3 1 1 1743.85 1789.69 108.39 o -2 1 1 120.51 111.74 8.16 o -1 1 1 7794.86 8328.23 376.39 o 0 1 1 39.29 46.99 1.90 o 1 1 1 4025.51 3874.08 68.14 o 2 1 1 476.34 442.10 28.14 o 3 1 1 364.21 337.49 6.46 o 4 1 1 6488.85 5127.49 295.08 o 5 1 1 50.03 63.54 4.38 o 6 1 1 135.93 126.85 10.90 o 7 1 1 23.04 19.18 1.06 o 8 1 1 83.10 72.92 2.24 o 9 1 1 28.49 26.84 1.42 o 10 1 1 53.25 47.16 1.79 o 11 1 1 85.48 64.75 2.08 o 12 1 1 14.47 13.58 1.04 o -11 2 1 105.11 124.65 3.87 o -10 2 1 37.18 36.79 1.71 o -9 2 1 136.91 173.68 5.04 o -8 2 1 4.59 5.27 0.98 o -7 2 1 70.65 84.80 2.69 o -6 2 1 166.95 193.80 5.10 o -5 2 1 1760.28 1967.58 36.21 o -4 2 1 2045.83 2075.88 154.92 o -3 2 1 660.10 640.84 66.24 o -2 2 1 974.68 872.35 39.48 o -1 2 1 191.21 183.22 6.31 o 0 2 1 2006.33 1796.35 25.34 o 1 2 1 3726.10 3600.98 129.80 o 2 2 1 357.00 284.99 20.42 o 3 2 1 2493.28 2625.31 47.99 o 4 2 1 458.83 417.15 11.93 o 5 2 1 935.87 912.78 45.55 o 6 2 1 70.30 63.49 2.04 o 7 2 1 26.32 26.67 2.94 o 8 2 1 13.43 12.62 1.18 o 9 2 1 39.76 37.92 1.67 o 10 2 1 87.13 85.77 5.18 o 11 2 1 136.61 123.34 3.63 o -11 3 1 59.59 65.02 1.62 o -10 3 1 48.40 41.90 2.59 o -9 3 1 171.68 189.18 5.54 o -8 3 1 14.08 18.61 3.86 o -7 3 1 99.82 131.36 3.87 o -6 3 1 70.47 82.72 2.39 o -5 3 1 1088.11 1255.16 40.25 o -4 3 1 0.05 0.77 2.01 o -3 3 1 3366.97 3568.34 240.97 o -2 3 1 124.54 98.44 3.52 o -1 3 1 742.71 780.21 14.72 o 0 3 1 119.29 112.98 2.90 o 1 3 1 162.28 150.25 7.22 o 2 3 1 1087.11 1083.56 35.26 o 3 3 1 295.58 279.16 9.79 o 4 3 1 526.14 543.85 11.67 o 5 3 1 25.11 24.12 1.67 o 6 3 1 749.80 681.78 41.81 o 7 3 1 75.95 50.10 5.01 o 8 3 1 408.12 355.00 32.96 o 9 3 1 65.71 73.43 2.44 o 10 3 1 162.56 141.98 8.54 o 11 3 1 22.91 23.54 0.88 o -10 4 1 79.09 103.65 3.20 o -9 4 1 0.82 1.60 0.85 o -8 4 1 10.52 10.05 1.44 o -7 4 1 40.62 43.13 3.34 o -6 4 1 165.65 166.28 5.48 o -5 4 1 68.92 67.02 3.51 o -4 4 1 1058.63 1057.07 95.04 o -3 4 1 166.21 157.64 4.50 o -2 4 1 146.25 168.87 4.56 o -1 4 1 0.26 1.09 0.57 o 0 4 1 667.75 640.52 12.04 o 1 4 1 35.76 22.31 0.98 o 2 4 1 1.64 0.12 0.57 o 3 4 1 419.02 416.78 22.27 o 4 4 1 108.13 118.86 3.50 o 5 4 1 472.49 479.48 13.74 o 6 4 1 315.06 303.53 9.08 o 7 4 1 940.70 757.86 49.90 o 8 4 1 7.17 9.70 1.13 o 9 4 1 124.93 91.65 7.44 o 10 4 1 71.04 57.35 2.17 o -9 5 1 0.64 0.53 0.94 o -8 5 1 15.20 16.88 1.30 o -7 5 1 70.39 62.86 2.30 o -6 5 1 36.12 43.69 1.83 o -5 5 1 36.39 29.51 1.50 o -4 5 1 130.24 132.43 11.47 o -3 5 1 35.36 33.07 1.42 o -2 5 1 129.20 129.74 3.79 o -1 5 1 84.13 99.62 2.89 o 0 5 1 42.86 40.82 2.13 o 1 5 1 104.96 103.92 3.57 o 2 5 1 269.65 255.61 16.99 o 3 5 1 9.99 12.51 1.06 o 4 5 1 31.01 27.78 1.42 o 5 5 1 231.45 225.25 7.51 o 6 5 1 5.70 1.32 0.89 o 7 5 1 31.00 31.87 1.62 o 8 5 1 29.40 35.18 4.26 o 9 5 1 48.83 44.03 3.46 o -7 6 1 0.86 3.34 1.32 o -6 6 1 132.13 139.81 4.14 o -5 6 1 91.09 79.23 7.26 o -4 6 1 77.38 69.25 2.94 o -3 6 1 107.27 115.47 7.55 o -2 6 1 23.41 35.36 1.67 o -1 6 1 1.82 1.53 0.85 o 0 6 1 370.44 381.38 12.97 o 1 6 1 16.52 10.08 1.06 o 2 6 1 66.39 79.92 2.65 o 3 6 1 10.80 13.07 1.18 o 4 6 1 46.91 52.45 2.36 o 5 6 1 233.42 240.08 6.78 o 6 6 1 5.68 3.61 0.93 o 7 6 1 10.06 9.60 1.01 o -5 7 1 1.08 1.27 0.76 o -4 7 1 28.82 29.26 3.45 o -3 7 1 122.49 120.77 10.66 o -2 7 1 21.81 19.38 2.30 o -1 7 1 160.70 147.01 4.20 o 0 7 1 0.72 1.73 0.81 o 1 7 1 14.02 12.53 1.10 o 2 7 1 24.30 20.50 1.26 o 3 7 1 28.59 39.74 1.63 o 4 7 1 40.39 44.36 1.67 o 5 7 1 1.84 1.23 0.56 o -12 0 2 3.45 4.03 0.72 o -11 0 2 27.70 23.94 1.96 o -10 0 2 68.84 78.21 3.57 o -9 0 2 75.92 72.23 3.00 o -8 0 2 873.33 953.73 25.71 o -7 0 2 121.66 138.51 5.65 o -6 0 2 689.84 691.45 17.87 o -5 0 2 76.26 74.70 3.00 o -4 0 2 815.64 847.34 15.92 o -3 0 2 19836.67 19313.69 78.21 o -2 0 2 25249.17 29075.44 84.59 o -1 0 2 73.82 71.73 2.66 o 0 0 2 1029.58 1029.41 9.12 o 1 0 2 1.67 2.76 0.35 o 2 0 2 1880.78 1618.61 16.72 o 3 0 2 1067.51 912.02 15.27 o 4 0 2 266.90 249.12 9.27 o 5 0 2 75.95 67.78 2.88 o 6 0 2 1510.22 1433.59 27.29 o 7 0 2 21.46 16.80 1.50 o 8 0 2 87.42 88.38 4.03 o 9 0 2 1.59 0.69 1.27 o 10 0 2 1.04 1.38 1.27 o 11 0 2 0.00 0.69 1.04 o -12 1 2 2.71 2.71 0.67 o -11 1 2 62.51 62.54 2.11 o -10 1 2 0.09 1.19 0.85 o -9 1 2 90.36 118.64 3.78 o -8 1 2 465.39 514.57 13.77 o -7 1 2 189.32 228.36 5.72 o -6 1 2 170.82 207.80 5.83 o -5 1 2 840.25 973.46 47.02 o -4 1 2 9.66 5.95 1.21 o -3 1 2 106.76 107.02 4.68 o -2 1 2 986.81 949.06 83.59 o -1 1 2 0.66 0.70 0.36 o 0 1 2 18228.87 17520.36 4744.62 o 1 1 2 1027.10 955.54 19.76 o 2 1 2 334.81 274.11 19.36 o 3 1 2 58.85 46.30 1.42 o 4 1 2 688.69 594.74 44.12 o 5 1 2 655.62 568.74 11.22 o 6 1 2 210.92 200.26 8.38 o 7 1 2 39.37 33.65 1.30 o 8 1 2 80.57 63.77 2.13 o 9 1 2 1.49 0.67 1.04 o 10 1 2 51.48 53.58 1.95 o 11 1 2 74.29 69.85 2.24 o -11 2 2 15.55 13.82 3.16 o -10 2 2 476.10 537.28 22.96 o -9 2 2 17.63 17.97 1.30 o -8 2 2 267.60 298.96 7.52 o -7 2 2 3.75 4.94 0.85 o -6 2 2 0.01 4.60 0.73 o -5 2 2 327.08 347.21 9.13 o -4 2 2 560.38 643.31 15.52 o -3 2 2 440.08 391.87 16.31 o -2 2 2 1940.28 1796.95 64.51 o -1 2 2 0.57 3.61 0.86 o 0 2 2 776.93 744.39 20.57 o 1 2 2 7651.90 7158.16 284.19 o 2 2 2 7.72 3.26 0.49 o 3 2 2 328.56 301.69 14.16 o 4 2 2 203.50 169.93 4.87 o 5 2 2 27.71 20.75 0.98 o 6 2 2 218.98 209.20 5.51 o 7 2 2 24.03 16.26 3.68 o 8 2 2 7.23 3.68 0.93 o 9 2 2 88.47 75.55 3.00 o 10 2 2 16.59 11.72 1.14 o 11 2 2 2.97 2.81 1.32 o -11 3 2 4.36 2.32 0.61 o -10 3 2 5.06 8.16 1.01 o -9 3 2 0.51 0.63 0.89 o -8 3 2 184.79 203.41 5.94 o -7 3 2 62.34 53.96 1.87 o -6 3 2 33.26 28.91 1.96 o -5 3 2 74.95 80.91 5.47 o -4 3 2 402.18 379.51 23.44 o -3 3 2 137.34 136.35 4.39 o -2 3 2 403.80 396.22 16.04 o -1 3 2 104.77 99.30 2.88 o 0 3 2 192.32 221.06 6.09 o 1 3 2 641.24 575.18 22.27 o 2 3 2 385.32 385.64 23.17 o 3 3 2 21.41 11.44 1.09 o 4 3 2 0.67 1.67 0.75 o 5 3 2 0.92 1.67 1.32 o 6 3 2 345.84 343.18 34.62 o 7 3 2 314.85 294.96 19.03 o 8 3 2 5.60 5.75 1.21 o 9 3 2 87.21 84.35 3.51 o 10 3 2 15.68 16.40 1.18 o 11 3 2 200.07 194.35 8.55 o -10 4 2 17.25 20.04 1.22 o -9 4 2 134.27 135.71 4.67 o -8 4 2 53.10 59.08 2.08 o -7 4 2 154.26 169.49 8.07 o -6 4 2 29.95 36.99 1.59 o -5 4 2 178.14 179.02 19.39 o -4 4 2 129.85 164.55 7.55 o -3 4 2 266.35 255.65 8.67 o -2 4 2 1188.18 1199.28 22.62 o -1 4 2 415.41 378.94 9.56 o 0 4 2 25.59 21.37 0.93 o 1 4 2 802.54 786.43 13.89 o 2 4 2 193.48 219.16 10.11 o 3 4 2 634.07 567.47 22.71 o 4 4 2 611.69 621.86 14.60 o 5 4 2 10.81 10.49 1.10 o 6 4 2 13.58 16.98 5.98 o 7 4 2 4.41 5.32 1.84 o 8 4 2 20.14 19.78 1.34 o 9 4 2 6.07 5.96 0.93 o 10 4 2 20.04 24.84 1.13 o -9 5 2 25.91 24.11 1.31 o -8 5 2 32.82 37.34 1.67 o -7 5 2 0.13 -0.60 0.93 o -6 5 2 7.52 8.52 1.21 o -5 5 2 15.59 19.86 3.63 o -4 5 2 34.73 31.27 1.47 o -3 5 2 8.73 7.58 0.93 o -2 5 2 173.56 164.75 4.56 o -1 5 2 17.70 19.57 1.50 o 0 5 2 42.61 33.73 1.38 o 1 5 2 191.24 169.11 6.75 o 2 5 2 17.66 12.95 0.98 o 3 5 2 33.09 29.36 1.84 o 4 5 2 418.04 410.96 13.45 o 5 5 2 0.05 2.98 3.85 o 6 5 2 399.98 394.13 18.88 o 7 5 2 2.30 1.48 0.85 o 8 5 2 23.43 21.36 1.44 o 9 5 2 0.56 1.27 0.69 o -7 6 2 0.99 2.72 0.88 o -6 6 2 74.62 89.79 4.32 o -5 6 2 41.85 45.81 2.19 o -4 6 2 0.12 0.12 1.50 o -3 6 2 34.02 42.36 1.71 o -2 6 2 6.65 1.38 0.85 o -1 6 2 10.25 12.62 1.14 o 0 6 2 7.37 4.57 1.73 o 1 6 2 47.35 49.79 1.79 o 2 6 2 56.03 49.93 1.79 o 3 6 2 316.89 294.23 21.45 o 4 6 2 136.73 145.08 4.32 o 5 6 2 448.91 422.62 11.96 o 6 6 2 0.83 1.96 0.89 o 7 6 2 61.09 65.78 1.68 o -5 7 2 4.93 4.42 0.64 o -4 7 2 5.15 7.66 0.98 o -3 7 2 199.45 195.33 19.16 o -2 7 2 75.45 68.59 2.59 o -1 7 2 28.17 28.08 1.42 o 0 7 2 3.55 2.59 0.81 o 1 7 2 1.13 0.75 0.81 o 2 7 2 49.07 46.02 1.79 o 3 7 2 11.02 10.24 1.50 o 4 7 2 4.76 4.47 1.84 o 5 7 2 84.96 84.70 3.57 o -12 1 3 11.07 15.26 0.78 o -11 1 3 260.96 281.75 7.43 o -10 1 3 9.66 9.39 1.14 o -9 1 3 181.36 203.23 5.83 o -8 1 3 3.09 4.55 0.93 o -7 1 3 465.39 516.15 12.76 o -6 1 3 400.32 448.05 10.78 o -5 1 3 1138.84 1185.06 49.69 o -4 1 3 970.42 979.85 51.99 o -3 1 3 210.83 234.17 15.18 o -2 1 3 631.17 568.90 60.13 o -1 1 3 3054.06 3441.43 319.13 o 0 1 3 388.20 413.05 37.89 o 1 1 3 17211.03 17761.54 860.61 o 2 1 3 4377.98 3714.73 247.63 o 3 1 3 187.50 200.72 13.36 o 4 1 3 239.40 199.55 6.71 o 5 1 3 745.04 653.98 26.78 o 6 1 3 118.27 113.62 3.30 o 7 1 3 61.44 63.72 1.95 o 8 1 3 65.04 67.51 2.21 o 9 1 3 0.18 1.82 0.85 o 10 1 3 5.07 6.74 1.01 o 11 1 3 47.96 44.37 1.59 o -11 2 3 62.29 65.25 2.28 o -10 2 3 63.33 76.86 2.56 o -9 2 3 63.21 64.90 1.99 o -8 2 3 588.15 705.95 16.96 o -7 2 3 4.50 4.96 1.15 o -6 2 3 7.90 13.29 0.98 o -5 2 3 969.68 1054.11 52.87 o -4 2 3 503.70 510.23 19.86 o -3 2 3 7650.40 8332.20 575.94 o -2 2 3 1919.05 1901.18 16.19 o -1 2 3 1758.38 1673.27 105.02 o 0 2 3 1253.81 1075.57 70.40 o 1 2 3 334.27 359.60 43.83 o 2 2 3 2173.09 1965.18 17.58 o 3 2 3 120.11 114.84 7.62 o 4 2 3 6.31 11.68 0.73 o 5 2 3 70.22 69.77 2.23 o 6 2 3 528.80 510.63 30.79 o 7 2 3 551.64 504.51 14.13 o 8 2 3 87.50 89.05 2.80 o 9 2 3 11.72 14.23 1.18 o 10 2 3 2.14 0.92 0.81 o 11 2 3 0.09 -0.21 0.49 o -11 3 3 1.89 2.66 0.56 o -10 3 3 22.48 26.16 1.46 o -9 3 3 7.21 10.82 1.10 o -8 3 3 13.99 13.24 1.27 o -7 3 3 13.07 9.51 1.06 o -6 3 3 366.41 407.97 32.14 o -5 3 3 584.73 706.55 20.13 o -4 3 3 683.81 702.47 13.35 o -3 3 3 222.93 258.60 7.56 o -2 3 3 3185.95 3276.22 70.91 o -1 3 3 670.03 694.29 10.96 o 0 3 3 243.11 218.53 12.15 o 1 3 3 467.22 444.01 36.30 o 2 3 3 17.54 18.46 1.84 o 3 3 3 114.25 92.13 4.84 o 4 3 3 125.80 134.85 3.84 o 5 3 3 336.93 354.42 17.25 o 6 3 3 71.69 65.80 10.14 o 7 3 3 63.77 49.17 1.83 o 8 3 3 275.68 235.09 11.10 o 9 3 3 27.80 24.41 2.42 o 10 3 3 4.25 6.53 2.30 o -10 4 3 39.76 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