#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:24:05 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180860 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019157.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_2019157_Fobs loop_ _publ_author_name 'Scepaniak, Jeremiah J.' 'Margarit, Charles G.' 'Bontchev, Ranko P.' 'Smith, Jeremy M.' _publ_section_title ; Cobalt azide complexes with a tris(carbene)borate ligand scaffold ; _journal_coeditor_code YP3036 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 968 _journal_page_last 971 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.350 _cell_angle_beta 69.880 _cell_angle_gamma 85.260 _cell_length_a 10.1553 _cell_length_b 12.3593 _cell_length_c 12.8113 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7985 _cod_data_source_file yp30362sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' js123s in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.68 _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' loop_ _refln_index_h _refln_index_k _refln_index_l 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0 74.88 40.23 72.05 o -10 2 0 102.59 28.45 49.74 o -9 2 0 409.76 415.66 115.14 o -8 2 0 62.09 41.47 52.63 o -7 2 0 174.23 183.95 51.26 o -6 2 0 67.11 60.98 28.43 o -5 2 0 241.02 232.63 24.33 o -4 2 0 2183.19 2143.22 44.58 o -3 2 0 1711.78 1596.06 40.80 o -2 2 0 7359.50 7793.76 112.38 o -1 2 0 4397.38 3931.46 66.78 o 0 2 0 8075.32 8502.00 117.61 o 1 2 0 788.02 659.22 20.03 o 2 2 0 523.47 525.15 17.67 o 3 2 0 1894.59 2133.72 50.11 o 4 2 0 1903.64 1941.11 49.59 o 5 2 0 2742.75 2701.51 61.51 o 6 2 0 360.45 351.53 36.14 o 7 2 0 360.34 368.51 33.85 o 8 2 0 464.45 467.43 39.83 o 9 2 0 565.19 575.65 53.36 o 10 2 0 84.97 69.00 53.70 o 11 2 0 58.41 85.48 72.22 o -11 3 0 47.64 -42.67 71.77 o -10 3 0 679.37 592.09 152.68 o -9 3 0 25.49 51.02 46.11 o -8 3 0 163.22 163.76 54.64 o -7 3 0 850.64 871.96 57.36 o -6 3 0 357.86 388.94 31.45 o -5 3 0 1471.54 1447.84 44.65 o -4 3 0 984.58 864.67 34.42 o -3 3 0 1720.08 1831.62 72.98 o -2 3 0 882.11 952.06 28.63 o -1 3 0 5627.60 5310.75 51.37 o 0 3 0 6761.30 6559.86 61.13 o 1 3 0 2072.13 2035.82 34.64 o 2 3 0 2857.88 2724.25 40.32 o 3 3 0 547.89 526.21 20.89 o 4 3 0 1265.24 1295.05 37.51 o 5 3 0 0.23 10.67 22.79 o 6 3 0 11.92 20.25 23.92 o 7 3 0 163.22 147.92 31.65 o 8 3 0 40.82 46.83 30.64 o 9 3 0 0.85 21.19 47.23 o 10 3 0 69.68 43.77 60.33 o 11 3 0 99.15 37.94 51.63 o -11 4 0 107.80 215.30 86.50 o -10 4 0 86.79 53.65 53.72 o -9 4 0 5.27 14.50 61.23 o -8 4 0 1.46 6.23 54.91 o -7 4 0 759.45 783.64 114.62 o -6 4 0 0.75 11.47 21.88 o -5 4 0 31.49 69.70 21.82 o -4 4 0 2265.55 2327.81 47.72 o -3 4 0 26.23 13.41 17.21 o -2 4 0 83.18 108.95 14.45 o -1 4 0 4954.20 4969.15 55.20 o 0 4 0 7692.09 7824.25 73.49 o 1 4 0 84.90 98.03 14.85 o 2 4 0 2054.97 1963.51 37.73 o 3 4 0 540.65 571.19 28.65 o 4 4 0 207.97 243.89 26.24 o 5 4 0 822.46 879.48 37.43 o 6 4 0 1324.73 1295.25 50.19 o 7 4 0 307.06 336.11 30.26 o 8 4 0 146.81 177.91 28.75 o 9 4 0 131.54 149.16 39.61 o 10 4 0 329.75 433.80 132.09 o 11 4 0 200.52 191.90 92.49 o -11 5 0 5.85 -48.91 50.86 o 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995.41 964.10 34.16 o 4 6 0 168.48 243.12 26.76 o 5 6 0 929.30 970.04 47.22 o 6 6 0 402.24 492.75 34.08 o 7 6 0 478.52 470.49 42.11 o 8 6 0 10.28 0.62 32.25 o 9 6 0 328.57 272.04 55.21 o 10 6 0 259.57 295.02 57.34 o 11 6 0 102.08 96.27 61.46 o -10 7 0 157.15 197.56 59.28 o -9 7 0 246.10 280.35 56.89 o -8 7 0 439.79 459.98 58.17 o -7 7 0 20.98 41.18 33.53 o -6 7 0 64.48 45.35 53.85 o -5 7 0 1696.79 1812.86 69.54 o -4 7 0 229.80 251.26 27.22 o -3 7 0 76.71 69.88 17.97 o -2 7 0 1117.09 1131.78 34.88 o -1 7 0 3620.95 3661.30 57.79 o 0 7 0 3735.21 3606.53 49.91 o 1 7 0 2208.60 2166.03 47.78 o 2 7 0 113.96 122.76 19.82 o 3 7 0 278.40 328.89 25.70 o 4 7 0 2867.16 2686.96 54.02 o 5 7 0 818.78 851.77 39.56 o 6 7 0 1072.91 1051.25 53.94 o 7 7 0 123.60 134.28 36.44 o 8 7 0 166.76 142.14 39.08 o 9 7 0 889.59 835.89 71.28 o 10 7 0 122.89 102.38 54.31 o -9 8 0 15.03 4.44 53.83 o -8 8 0 0.16 -10.38 47.56 o -7 8 0 204.38 156.24 40.17 o -6 8 0 42.50 53.18 34.29 o -5 8 0 174.65 166.97 35.55 o -4 8 0 148.39 83.08 33.00 o -3 8 0 164.36 182.95 26.37 o -2 8 0 363.59 368.89 26.62 o -1 8 0 409.91 420.03 26.23 o 0 8 0 141.55 124.10 19.49 o 1 8 0 130.12 141.70 21.39 o 2 8 0 105.78 83.33 20.73 o 3 8 0 22.64 11.10 24.48 o 4 8 0 136.77 127.32 25.53 o 5 8 0 55.42 42.79 24.38 o 6 8 0 1.00 -14.79 33.51 o 7 8 0 1.84 36.98 37.58 o 8 8 0 0.79 -42.25 42.25 o 9 8 0 39.23 79.02 57.18 o 10 8 0 321.88 286.71 79.78 o -9 9 0 0.65 6.68 83.85 o -8 9 0 103.14 184.77 61.87 o -7 9 0 31.34 44.54 44.49 o -6 9 0 265.15 228.67 48.68 o -5 9 0 59.69 63.53 38.04 o -4 9 0 792.04 792.77 52.84 o -3 9 0 1098.15 1037.61 49.73 o -2 9 0 79.05 72.85 23.99 o -1 9 0 409.41 448.88 32.42 o 0 9 0 698.48 787.97 37.65 o 1 9 0 144.90 116.65 23.18 o 2 9 0 0.91 12.43 26.56 o 3 9 0 9.98 31.49 28.01 o 4 9 0 26.17 46.67 28.23 o 5 9 0 80.00 91.09 27.56 o 6 9 0 783.99 744.94 42.59 o 7 9 0 5.87 61.85 55.79 o 8 9 0 42.43 115.66 50.22 o 9 9 0 463.27 524.62 75.26 o -8 10 0 30.66 135.44 82.10 o -7 10 0 18.71 -36.06 69.71 o -6 10 0 275.21 239.28 46.77 o -5 10 0 352.08 374.91 47.60 o -4 10 0 478.36 545.99 180.94 o -3 10 0 71.27 7.88 31.74 o -2 10 0 540.66 485.80 43.49 o -1 10 0 178.84 110.66 34.01 o 0 10 0 300.64 379.69 44.36 o 1 10 0 323.03 217.39 47.89 o 2 10 0 417.43 419.99 42.77 o 3 10 0 489.19 503.42 48.26 o 4 10 0 126.38 146.08 33.08 o 5 10 0 26.02 65.53 29.26 o 6 10 0 7.67 9.84 27.93 o 7 10 0 52.62 -50.25 50.25 o 8 10 0 21.16 69.65 53.30 o 9 10 0 100.02 148.36 67.09 o -7 11 0 98.23 88.81 84.26 o -6 11 0 38.01 7.07 61.61 o -5 11 0 17.71 31.88 57.80 o -4 11 0 30.38 88.36 73.33 o -3 11 0 328.53 327.90 41.63 o -2 11 0 38.04 -8.21 35.73 o -1 11 0 3.57 17.24 43.89 o 0 11 0 31.80 12.03 38.10 o 1 11 0 360.09 201.31 69.35 o 2 11 0 615.71 628.95 71.98 o 3 11 0 52.53 -9.10 38.84 o 4 11 0 673.17 613.08 61.06 o 5 11 0 499.80 534.14 40.81 o 6 11 0 147.29 136.04 44.42 o 7 11 0 3.99 49.07 51.80 o 8 11 0 48.12 61.10 55.42 o -7 12 0 0.41 -76.28 76.28 o -6 12 0 146.11 151.92 69.32 o -5 12 0 29.50 -27.27 63.35 o -4 12 0 253.44 182.28 100.68 o -3 12 0 116.54 162.15 41.01 o -2 12 0 0.21 -15.61 46.16 o -1 12 0 232.78 215.75 54.44 o 0 12 0 59.74 25.17 95.67 o 1 12 0 341.56 285.03 78.95 o 2 12 0 4.48 -10.89 67.15 o 3 12 0 83.54 -7.89 56.90 o 4 12 0 331.87 356.80 62.11 o 5 12 0 98.70 106.27 43.85 o 6 12 0 38.62 65.81 36.35 o 7 12 0 54.93 -13.73 54.87 o -5 13 0 51.24 -65.63 65.63 o -4 13 0 21.96 8.62 68.44 o -3 13 0 37.77 75.06 42.68 o -2 13 0 188.87 309.91 85.09 o -1 13 0 107.21 152.81 70.59 o 0 13 0 18.41 -50.78 95.78 o 1 13 0 75.05 -90.98 90.98 o 2 13 0 149.53 217.50 79.19 o 3 13 0 105.92 169.72 81.48 o 4 13 0 15.51 -38.97 62.07 o 5 13 0 30.16 90.63 67.08 o 6 13 0 32.52 94.34 40.10 o -4 14 0 12.51 63.21 75.12 o -3 14 0 0.42 -42.23 42.23 o -2 14 0 0.02 172.07 73.69 o -1 14 0 257.54 348.49 127.30 o 0 14 0 267.39 228.47 124.00 o 1 14 0 78.91 69.07 109.99 o 2 14 0 11.10 10.13 105.11 o 3 14 0 12.72 -78.18 78.18 o 4 14 0 209.88 174.57 124.33 o 5 14 0 319.91 258.81 80.73 o -1 15 0 82.81 165.02 126.95 o 0 15 0 31.68 -74.43 108.41 o 1 15 0 13.70 87.17 119.53 o 2 15 0 5.44 1.13 113.50 o -1 -15 1 46.11 68.52 124.24 o 0 -15 1 265.82 355.45 139.18 o 1 -15 1 69.65 175.03 128.01 o -4 -14 1 0.67 53.38 86.16 o -3 -14 1 96.95 -104.78 104.78 o -2 -14 1 28.26 90.58 118.60 o -1 -14 1 47.12 116.68 113.10 o 0 -14 1 16.43 63.54 113.24 o 1 -14 1 19.32 104.57 110.87 o 2 -14 1 94.43 128.15 72.76 o 3 -14 1 3.81 -42.57 42.57 o 4 -14 1 5.47 -40.73 72.83 o -6 -13 1 63.08 160.89 73.94 o -5 -13 1 116.21 137.51 54.59 o -4 -13 1 321.83 399.87 95.05 o -3 -13 1 64.51 56.36 64.70 o -2 -13 1 0.70 20.56 75.97 o -1 -13 1 102.51 66.97 104.80 o 0 -13 1 138.39 329.29 119.92 o 1 -13 1 194.25 211.51 101.80 o 2 -13 1 74.69 -15.28 88.10 o 3 -13 1 190.77 219.33 45.56 o 4 -13 1 97.56 62.15 71.34 o 5 -13 1 50.40 -23.32 69.15 o -7 -12 1 130.58 180.18 65.22 o -6 -12 1 9.61 -14.21 43.17 o -5 -12 1 2.39 16.69 42.39 o -4 -12 1 11.97 35.19 49.88 o -3 -12 1 207.53 212.70 90.14 o -2 -12 1 279.62 216.56 71.39 o -1 -12 1 269.06 197.03 76.13 o 0 -12 1 18.04 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973.25 37.03 o -1 -8 1 1433.07 1391.31 44.19 o 0 -8 1 1196.20 1135.75 32.71 o 1 -8 1 1189.04 1160.61 38.19 o 2 -8 1 353.91 405.68 28.05 o 3 -8 1 319.24 303.88 31.71 o 4 -8 1 1479.42 1546.01 61.43 o 5 -8 1 227.44 238.58 37.09 o 6 -8 1 36.01 22.11 41.79 o 7 -8 1 460.45 423.40 50.57 o 8 -8 1 5.68 99.77 55.69 o 9 -8 1 78.19 105.16 50.39 o 10 -8 1 44.46 53.37 55.94 o -10 -7 1 304.13 128.12 73.21 o -9 -7 1 154.94 125.29 57.35 o -8 -7 1 31.76 -29.52 33.59 o -7 -7 1 156.48 177.49 36.51 o -6 -7 1 1283.31 1322.01 61.63 o -5 -7 1 10.10 -25.91 25.91 o -4 -7 1 132.79 122.80 29.42 o -3 -7 1 6.86 6.30 21.26 o -2 -7 1 606.11 637.28 27.22 o -1 -7 1 72.10 67.23 22.55 o 0 -7 1 0.20 -16.10 16.10 o 1 -7 1 1356.85 1307.06 37.32 o 2 -7 1 704.09 771.15 31.15 o 3 -7 1 376.10 404.97 25.32 o 4 -7 1 89.48 67.99 27.93 o 5 -7 1 45.90 32.61 28.91 o 6 -7 1 1646.33 1730.53 61.61 o 7 -7 1 97.96 155.56 38.29 o 8 -7 1 38.85 52.85 38.44 o 9 -7 1 9.35 -36.60 50.45 o 10 -7 1 220.00 138.97 54.36 o -10 -6 1 59.27 136.58 53.64 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