#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180766 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/87/2008752.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_2008752_Fobs loop_ _publ_author_name 'Goeta, A. E.' 'Thompson, L. K.' 'Sheppard, C. L.' 'Tandon, S. S.' 'Lehmann, C. W.' 'Cosier, J.' 'Webster, C.' 'Howard, J. A. K.' _publ_section_title ; [Cu~2~{1,4-bis[(3-methyl-2-pyridyl)amino]phthalazine --H}(N~3~)~3~] at 40K ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1243 _journal_page_last 1246 _journal_volume 55 _journal_year 1999 _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 92.266(5) _cell_angle_gamma 90.000 _cell_length_a 8.904(2) _cell_length_b 14.657(3) _cell_length_c 17.190(3) _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8078 _cod_data_source_file bm1313sup2.hkl _cod_data_source_block 40k #BEGIN Tags that were not found in dictionaries: _shelx_title ' 40k in P2(1)/c @ 40K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.05 _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 13.49 105.22 11.03 o 2 0 0 68897.05 69659.49 1544.26 o 3 0 0 29.69 63.13 15.33 o 4 0 0 28886.57 29061.46 684.86 o 5 0 0 4829.53 4992.98 133.88 o 6 0 0 6931.90 6706.47 234.01 o 7 0 0 1137.80 1047.39 54.96 o 8 0 0 3054.12 3256.95 202.81 o 9 0 0 1946.97 2054.04 159.71 o 10 0 0 30.96 97.64 49.00 o 1 1 0 13772.57 14184.10 249.20 o 2 1 0 293.81 367.11 14.39 o 3 1 0 13427.01 14243.81 247.74 o 4 1 0 8547.29 8451.67 152.88 o 5 1 0 968.74 899.53 28.91 o 6 1 0 1412.71 1322.17 45.75 o 7 1 0 778.65 831.25 35.82 o 8 1 0 2475.39 2580.73 69.91 o 9 1 0 174.43 173.90 25.90 o 10 1 0 4099.20 4061.87 136.66 o 0 2 0 367.95 392.19 23.56 o 1 2 0 5538.40 5500.72 100.98 o 2 2 0 2406.75 2631.31 53.82 o 3 2 0 6243.41 6643.84 138.40 o 4 2 0 458.04 469.71 21.05 o 5 2 0 539.40 427.01 20.65 o 6 2 0 1167.54 1145.39 35.23 o 7 2 0 4552.05 4608.19 101.63 o 8 2 0 1124.02 1130.87 42.93 o 9 2 0 2368.77 2422.99 80.27 o 10 2 0 998.63 1068.55 65.27 o 1 3 0 3586.11 3613.22 120.23 o 2 3 0 1623.10 1632.63 37.12 o 3 3 0 9465.40 9552.39 174.38 o 4 3 0 80.00 251.61 92.58 o 5 3 0 1226.25 1037.72 63.06 o 6 3 0 1785.18 1894.01 48.32 o 7 3 0 3812.90 3933.98 90.22 o 8 3 0 106.35 97.45 21.14 o 9 3 0 145.66 96.55 45.80 o 10 3 0 15.18 106.90 36.41 o 0 4 0 667.83 621.62 35.45 o 1 4 0 1062.06 1185.63 98.34 o 2 4 0 2509.03 2579.63 58.49 o 3 4 0 550.99 575.72 29.18 o 4 4 0 1664.88 1818.84 160.59 o 5 4 0 4079.17 4388.74 88.02 o 6 4 0 656.36 648.70 27.99 o 7 4 0 188.37 132.36 20.43 o 8 4 0 901.23 882.96 42.84 o 9 4 0 328.44 386.25 36.58 o 10 4 0 1711.04 1712.59 69.64 o 1 5 0 9324.40 9220.77 182.31 o 2 5 0 30.72 29.96 9.22 o 3 5 0 6655.81 6335.92 113.62 o 4 5 0 101.67 328.42 197.20 o 5 5 0 5261.90 5179.92 133.08 o 6 5 0 395.54 655.79 223.59 o 7 5 0 3458.60 3529.31 79.22 o 8 5 0 57.73 44.52 22.79 o 9 5 0 1707.39 1661.88 104.34 o 10 5 0 39.66 44.12 55.84 o 0 6 0 32.45 71.28 46.93 o 1 6 0 10.91 23.13 11.88 o 2 6 0 10069.36 9266.43 160.31 o 3 6 0 1276.16 1370.26 159.06 o 4 6 0 5781.61 5917.89 115.88 o 5 6 0 1249.14 1371.02 40.27 o 6 6 0 1560.43 1630.10 47.68 o 7 6 0 7.22 -10.21 34.70 o 8 6 0 16.15 -25.67 25.67 o 9 6 0 217.83 195.08 74.81 o 10 6 0 5.18 -46.74 46.74 o 1 7 0 1428.86 1657.49 53.58 o 2 7 0 1279.02 1111.47 34.41 o 3 7 0 4.63 478.39 282.03 o 4 7 0 1874.38 1809.53 54.67 o 5 7 0 640.98 610.89 32.35 o 6 7 0 9259.19 9091.38 204.85 o 7 7 0 2846.27 2861.78 94.09 o 8 7 0 5128.22 5219.24 173.39 o 9 7 0 1123.66 1196.33 71.49 o 0 8 0 22248.22 22080.54 728.05 o 1 8 0 520.36 511.89 78.61 o 2 8 0 575.48 505.22 57.15 o 3 8 0 1181.62 1143.11 40.00 o 4 8 0 934.39 863.04 41.35 o 5 8 0 2643.21 2642.13 84.16 o 6 8 0 10.62 107.51 78.67 o 7 8 0 1272.27 1276.64 59.22 o 8 8 0 50.88 -27.78 27.78 o 9 8 0 1853.19 1944.60 94.27 o 1 9 0 22142.62 20971.40 491.52 o 2 9 0 17.19 0.56 27.07 o 3 9 0 16455.59 15056.79 1092.99 o 4 9 0 1865.90 1907.75 101.53 o 5 9 0 5736.00 5888.16 141.09 o 6 9 0 205.24 74.21 117.96 o 7 9 0 903.24 833.97 133.84 o 8 9 0 1093.35 992.06 57.96 o 9 9 0 1593.08 1657.36 138.77 o 0 10 0 2100.80 2131.67 96.91 o 1 10 0 869.21 939.19 41.92 o 2 10 0 161.60 218.58 78.77 o 3 10 0 1760.40 1777.99 70.95 o 4 10 0 1962.97 2084.68 179.25 o 5 10 0 299.57 395.17 57.45 o 6 10 0 32.31 38.80 41.25 o 7 10 0 2987.91 3019.13 147.82 o 8 10 0 505.18 433.76 63.80 o 1 11 0 1834.22 1813.25 65.64 o 2 11 0 11.99 -7.11 39.26 o 3 11 0 281.09 267.36 31.39 o 4 11 0 456.22 505.49 79.69 o 5 11 0 2918.82 2880.15 104.61 o 6 11 0 352.40 297.23 56.09 o 7 11 0 51.84 85.21 143.22 o 8 11 0 17.89 110.16 95.74 o 0 12 0 448.21 459.74 97.46 o 1 12 0 137.21 55.79 24.69 o 2 12 0 1797.96 1665.37 70.22 o 3 12 0 134.93 93.49 47.37 o 4 12 0 1930.73 1854.58 77.95 o 5 12 0 5016.42 5054.46 210.17 o 6 12 0 163.40 226.75 87.55 o 7 12 0 1841.63 1676.07 108.99 o 1 13 0 0.59 -100.51 100.51 o 2 13 0 2242.25 2133.77 85.25 o 3 13 0 389.86 314.75 39.68 o 4 13 0 1666.54 1654.20 73.28 o 5 13 0 249.59 307.73 155.16 o 6 13 0 2409.12 2314.34 129.27 o 0 14 0 5455.34 5650.49 221.64 o 1 14 0 479.38 411.57 54.53 o 2 14 0 11273.48 11058.02 309.84 o 3 14 0 146.46 211.74 34.56 o 4 14 0 7023.75 6926.54 270.10 o 5 14 0 1479.67 1520.39 105.01 o 1 15 0 5517.52 5486.34 172.80 o 2 15 0 1034.32 1046.84 62.27 o 3 15 0 3115.35 3221.03 118.40 o 4 15 0 900.25 895.53 75.06 o 0 16 0 1024.88 1105.07 105.06 o 1 16 0 7.86 18.23 33.18 o 2 16 0 87.93 112.89 37.87 o 3 16 0 662.56 604.43 141.43 o 1 17 0 1103.10 1050.86 65.29 o 2 17 0 1.25 -40.70 40.70 o 1 18 0 70.95 -69.75 113.80 o -10 1 1 435.44 440.54 42.40 o -9 1 1 312.99 275.34 29.20 o -8 1 1 1393.09 1356.40 53.93 o -7 1 1 1280.97 1305.96 44.30 o -6 1 1 2342.81 2271.24 57.33 o -5 1 1 1799.70 1916.69 49.24 o -4 1 1 16243.95 16574.79 288.91 o -3 1 1 7548.71 7562.23 136.49 o -2 1 1 56798.63 60237.88 1014.12 o -1 1 1 19458.23 21084.49 535.01 o 0 1 1 26146.17 25969.04 1052.02 o 1 1 1 15349.81 15257.59 267.56 o 2 1 1 4059.83 4285.40 79.46 o 3 1 1 8838.52 9062.10 152.85 o 4 1 1 2008.10 1968.45 41.75 o 5 1 1 6702.22 6753.50 130.00 o 6 1 1 3894.95 3994.01 90.23 o 7 1 1 1173.97 1245.23 43.22 o 8 1 1 802.28 811.91 36.59 o 9 1 1 208.34 203.79 37.27 o 10 1 1 64.80 25.54 33.90 o -10 2 1 121.38 98.34 38.70 o -9 2 1 1066.77 1028.43 44.73 o -8 2 1 171.77 189.35 24.04 o -7 2 1 880.48 891.10 46.01 o -6 2 1 1882.20 1868.43 50.37 o -5 2 1 52.84 38.77 17.00 o -4 2 1 461.91 400.28 22.24 o -3 2 1 1007.21 996.39 27.46 o -2 2 1 11420.13 12783.00 227.65 o -1 2 1 6663.95 7004.32 256.18 o 0 2 1 500.68 529.04 19.95 o 1 2 1 3944.89 4324.82 80.89 o 2 2 1 7136.85 7917.83 144.20 o 3 2 1 1442.19 1602.80 36.82 o 4 2 1 4.22 13.79 10.36 o 5 2 1 11.06 214.44 166.36 o 6 2 1 875.11 806.35 28.57 o 7 2 1 4.52 -15.39 15.39 o 8 2 1 615.35 647.95 39.38 o 9 2 1 468.46 467.76 51.16 o 10 2 1 95.10 109.40 38.91 o -10 3 1 2552.30 2509.74 107.42 o -9 3 1 652.86 709.95 39.06 o -8 3 1 5663.09 5704.77 158.15 o -7 3 1 1891.49 1861.79 60.27 o -6 3 1 2001.77 1843.11 47.54 o -5 3 1 4593.08 4639.46 92.00 o -4 3 1 2048.81 2054.08 47.19 o -3 3 1 5961.46 6114.92 115.75 o -2 3 1 100.72 163.83 19.09 o -1 3 1 932.35 960.34 36.67 o 0 3 1 992.46 1049.84 33.08 o 1 3 1 9.00 14.89 7.28 o 2 3 1 115.43 123.26 11.36 o 3 3 1 686.56 624.45 21.44 o 4 3 1 857.01 902.54 52.73 o 5 3 1 293.69 197.32 37.36 o 6 3 1 504.76 453.19 23.43 o 7 3 1 5576.27 5553.60 117.95 o 8 3 1 206.37 261.10 30.68 o 9 3 1 5591.69 5941.14 151.64 o 10 3 1 146.97 157.80 40.78 o -10 4 1 1159.49 1242.13 120.50 o -9 4 1 65.68 86.01 27.52 o -8 4 1 3877.89 4028.69 95.01 o -7 4 1 688.32 648.78 31.42 o -6 4 1 3729.58 3586.63 77.51 o -5 4 1 1862.85 1780.96 44.97 o -4 4 1 6236.14 5989.68 176.90 o -3 4 1 14857.18 14605.82 248.20 o -2 4 1 7734.24 7723.77 297.48 o -1 4 1 8823.00 8804.09 209.91 o 0 4 1 10387.76 10228.63 241.07 o 1 4 1 8702.85 8839.02 151.38 o 2 4 1 64.27 92.05 10.10 o 3 4 1 28875.20 28697.29 502.23 o 4 4 1 2.53 -0.24 11.42 o 5 4 1 16393.77 16631.98 292.62 o 6 4 1 8.49 3.58 14.23 o 7 4 1 8185.50 8304.49 166.85 o 8 4 1 20.52 50.74 24.98 o 9 4 1 293.24 309.34 40.89 o 10 4 1 18.04 48.13 52.57 o -10 5 1 52.94 -18.35 52.28 o -9 5 1 438.74 420.63 80.28 o -8 5 1 148.15 194.02 24.87 o -7 5 1 6341.67 6436.47 151.47 o -6 5 1 1878.23 1827.69 55.69 o -5 5 1 3123.26 3104.91 69.59 o -4 5 1 3643.07 3650.24 132.73 o -3 5 1 5459.34 5460.97 99.64 o -2 5 1 18717.46 18455.97 355.86 o -1 5 1 3843.69 3646.45 139.74 o 0 5 1 37.45 28.34 24.47 o 1 5 1 279.08 258.41 12.35 o 2 5 1 16603.35 16610.16 279.40 o 3 5 1 1807.81 2062.66 47.03 o 4 5 1 5620.57 5300.54 119.51 o 5 5 1 32.05 7.87 13.90 o 6 5 1 5015.25 5230.79 104.84 o 7 5 1 48.98 88.44 32.71 o 8 5 1 2545.45 2745.20 84.85 o 9 5 1 23.24 36.53 49.33 o 10 5 1 939.87 952.49 102.73 o -10 6 1 839.21 792.82 93.56 o -9 6 1 2653.58 2608.63 109.35 o -8 6 1 443.90 420.15 65.56 o -7 6 1 5809.99 6008.43 141.08 o -6 6 1 795.30 740.21 29.88 o -5 6 1 1451.32 1435.67 41.03 o -4 6 1 723.35 715.97 37.53 o -3 6 1 1750.68 1787.50 47.23 o -2 6 1 624.77 720.55 31.13 o -1 6 1 1535.02 1929.33 57.78 o 0 6 1 252.71 209.93 29.74 o 1 6 1 266.30 328.80 78.46 o 2 6 1 2257.01 2190.86 45.38 o 3 6 1 583.53 625.12 22.45 o 4 6 1 6806.34 7050.81 134.97 o 5 6 1 18.03 2.34 20.78 o 6 6 1 8360.76 8301.33 156.53 o 7 6 1 85.54 44.31 29.90 o 8 6 1 5709.06 5773.32 187.79 o 9 6 1 279.65 179.13 43.22 o 10 6 1 1298.36 1520.41 130.77 o -9 7 1 1443.49 1520.63 122.03 o -8 7 1 1230.63 1302.17 92.54 o -7 7 1 11.87 -28.59 40.61 o -6 7 1 394.49 495.82 153.86 o -5 7 1 1076.19 1057.40 42.04 o -4 7 1 2.89 -2.11 15.07 o -3 7 1 21.27 249.37 157.75 o -2 7 1 1.13 -2.95 15.29 o -1 7 1 5012.73 5459.74 139.09 o 0 7 1 1140.38 1027.99 38.96 o 1 7 1 2632.72 3509.61 661.34 o 2 7 1 411.03 498.94 105.43 o 3 7 1 88.59 175.46 43.08 o 4 7 1 36.67 136.61 87.85 o 5 7 1 301.66 256.38 25.07 o 6 7 1 640.81 590.73 39.45 o 7 7 1 180.14 158.89 30.60 o 8 7 1 200.90 220.52 40.41 o 9 7 1 605.26 633.35 104.95 o -9 8 1 3250.34 3647.98 219.81 o -8 8 1 72.69 86.98 45.74 o -7 8 1 74.17 64.46 22.39 o -6 8 1 28.53 46.63 24.79 o -5 8 1 1795.97 1858.07 59.37 o -4 8 1 1171.74 1226.99 55.62 o -3 8 1 1401.75 1262.66 53.42 o -2 8 1 266.49 285.19 56.74 o -1 8 1 116.11 388.72 243.28 o 0 8 1 50.72 49.11 63.45 o 1 8 1 8449.99 8851.13 341.47 o 2 8 1 5360.28 5301.32 113.36 o 3 8 1 1249.88 1315.76 43.45 o 4 8 1 6307.66 6539.63 150.24 o 5 8 1 4176.84 4144.38 105.74 o 6 8 1 42.07 14.25 28.56 o 7 8 1 479.52 489.83 43.73 o 8 8 1 3154.07 3258.55 125.33 o 9 8 1 342.15 407.97 101.75 o -8 9 1 88.08 51.06 48.97 o -7 9 1 259.49 204.64 51.88 o -6 9 1 2977.07 2936.98 105.59 o -5 9 1 104.08 135.88 28.79 o -4 9 1 960.37 872.99 79.56 o -3 9 1 859.20 847.70 45.12 o -2 9 1 1262.45 1203.95 47.39 o -1 9 1 1003.07 1033.36 43.29 o 0 9 1 706.75 687.34 35.74 o 1 9 1 1448.15 1377.29 50.41 o 2 9 1 2939.13 2939.99 85.70 o 3 9 1 56.21 33.72 20.87 o 4 9 1 184.84 176.91 21.42 o 5 9 1 1045.58 1022.39 43.73 o 6 9 1 746.71 868.12 265.01 o 7 9 1 566.77 556.40 45.30 o 8 9 1 173.11 99.23 35.35 o 9 9 1 3.76 -39.90 39.90 o -8 10 1 588.85 598.85 74.19 o -7 10 1 1054.31 1069.11 83.98 o -6 10 1 3772.42 3746.54 128.45 o -5 10 1 1068.53 1104.74 58.89 o -4 10 1 4087.59 4183.57 133.32 o -3 10 1 3645.62 3794.49 121.28 o -2 10 1 3480.82 3339.65 146.95 o -1 10 1 11769.14 11280.38 275.39 o 0 10 1 2972.75 2695.32 90.07 o 1 10 1 8930.86 8403.88 210.33 o 2 10 1 10046.34 9851.74 243.41 o 3 10 1 2915.84 2809.32 96.63 o 4 10 1 765.43 696.46 84.99 o 5 10 1 3268.50 3090.27 141.09 o 6 10 1 142.36 79.63 68.88 o 7 10 1 2397.97 2394.39 90.96 o 8 10 1 763.10 741.27 62.83 o -8 11 1 1158.02 1199.76 177.73 o -7 11 1 549.64 476.20 63.96 o -6 11 1 4061.31 3982.73 177.31 o -5 11 1 21.71 100.05 115.82 o -4 11 1 0.89 39.46 74.63 o -3 11 1 53.01 5.88 21.76 o -2 11 1 370.47 363.14 82.54 o -1 11 1 175.32 190.73 28.18 o 0 11 1 1016.66 1135.46 211.78 o 1 11 1 98.44 222.84 76.74 o 2 11 1 47.00 88.09 56.54 o 3 11 1 1777.80 1970.04 77.28 o 4 11 1 56.10 32.39 69.52 o 5 11 1 1243.59 1278.79 86.81 o 6 11 1 3084.06 2924.16 140.81 o 7 11 1 1687.63 1865.47 111.85 o 8 11 1 697.26 646.33 151.15 o -7 12 1 1725.99 1620.59 121.19 o -6 12 1 33.30 3.36 46.08 o -5 12 1 752.57 792.44 54.14 o -4 12 1 3421.95 3643.51 123.89 o -3 12 1 191.58 212.36 51.03 o -2 12 1 1292.59 1206.78 59.98 o -1 12 1 440.19 538.29 99.36 o 0 12 1 402.99 451.56 45.32 o 1 12 1 74.43 119.61 70.70 o 2 12 1 813.72 763.24 46.54 o 3 12 1 11.52 9.33 64.61 o 4 12 1 152.35 191.17 48.24 o 5 12 1 556.73 555.75 64.83 o 6 12 1 1504.81 1598.93 101.87 o 7 12 1 3.92 3.03 45.94 o -6 13 1 2648.32 2588.21 138.04 o -5 13 1 1115.67 1090.30 65.73 o -4 13 1 3854.03 3944.56 551.83 o -3 13 1 1998.85 1949.93 80.37 o -2 13 1 3616.68 3651.49 208.30 o -1 13 1 3530.54 3659.37 203.52 o 0 13 1 3902.00 3954.07 125.77 o 1 13 1 1064.78 1041.85 51.76 o 2 13 1 6078.30 5892.39 359.23 o 3 13 1 1216.33 1262.01 62.92 o 4 13 1 1593.64 1802.54 121.85 o 5 13 1 211.57 220.45 56.40 o 6 13 1 1710.03 1629.04 105.82 o -5 14 1 1042.69 1085.09 89.89 o -4 14 1 730.15 774.51 65.20 o -3 14 1 3594.02 3473.34 138.07 o -2 14 1 3806.34 3576.21 131.98 o -1 14 1 2439.36 2318.07 89.64 o 0 14 1 1639.72 1603.33 66.00 o 1 14 1 292.23 259.83 61.81 o 2 14 1 416.52 357.25 38.89 o 3 14 1 2407.07 2533.10 128.88 o 4 14 1 189.48 22.72 86.72 o 5 14 1 16.38 132.61 52.01 o -4 15 1 904.25 869.45 59.87 o -3 15 1 867.80 733.83 61.00 o -2 15 1 1354.44 1381.84 81.58 o -1 15 1 96.56 95.50 33.91 o 0 15 1 465.79 477.23 54.64 o 1 15 1 420.38 501.54 46.49 o 2 15 1 652.15 630.25 50.25 o 3 15 1 1145.68 1019.11 109.65 o 4 15 1 538.44 474.77 61.46 o -3 16 1 155.83 98.33 38.67 o -2 16 1 740.29 668.02 53.32 o -1 16 1 11.50 -13.36 34.02 o 0 16 1 30.72 1.17 29.45 o 1 16 1 2.77 13.33 30.37 o 2 16 1 319.43 329.80 58.96 o 3 16 1 167.03 268.88 57.37 o -2 17 1 366.19 349.87 45.50 o -1 17 1 141.30 113.63 39.40 o 0 17 1 786.08 839.83 66.34 o 1 17 1 324.68 335.95 67.07 o 2 17 1 6.45 153.34 109.80 o -1 18 1 2994.60 2856.39 257.31 o -10 0 2 297.40 333.90 64.00 o -9 0 2 4786.85 5029.68 260.88 o -8 0 2 1307.48 1270.52 66.82 o -7 0 2 19148.52 19555.30 531.85 o -6 0 2 3188.41 3221.57 109.29 o -5 0 2 30678.20 29085.79 726.58 o -4 0 2 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