#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018969.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_2018969_Fobs loop_ _publ_author_name 'Krause, Jeanette A.' 'Zhao, Daoli' 'Chatterjee, Sayandev' 'Yeung, Bonnie M.' 'Connick, William B.' 'Collins, Sibrina N.' _publ_section_title ; X-ray and synchrotron diffraction studies of 2-(pyridin-2-yl)-1,10-phenanthroline in the role of ligand for two copper polymorphs or hydrogen bonded with 2,2,6,6-tetramethyl-4-oxopiperidinium hexafluorophosphate ; _journal_coeditor_code LG3106 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 498 _journal_page_last 502 _journal_volume 69 _journal_year 2013 _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 106.424 _cell_angle_gamma 90.000 _cell_length_a 11.8630 _cell_length_b 7.7022 _cell_length_c 16.8882 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8365 _[local]_cod_data_source_file lg3106IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' II in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.14 _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 1180.15 1444.83 20.85 o 2 0 0 8556.20 8669.72 114.45 o 3 0 0 5668.01 5404.97 76.01 o 4 0 0 590.03 542.94 16.28 o 5 0 0 4748.54 4525.57 70.14 o 6 0 0 2920.45 2933.34 52.99 o 7 0 0 6269.66 6370.56 135.14 o 8 0 0 3909.68 3525.26 40.53 o 9 0 0 3478.97 3420.82 41.02 o 10 0 0 1542.76 1588.32 42.37 o 11 0 0 26.79 78.93 15.43 o 12 0 0 254.74 240.30 17.46 o 13 0 0 1024.21 1007.67 23.97 o 1 1 0 2143.19 2404.79 37.61 o 2 1 0 3598.70 3314.73 44.14 o 3 1 0 5431.66 5463.92 55.26 o 4 1 0 1834.95 1836.25 31.62 o 5 1 0 202.41 219.93 10.46 o 6 1 0 559.17 645.38 15.57 o 7 1 0 1262.71 1245.84 23.40 o 8 1 0 1204.41 1145.46 16.08 o 9 1 0 385.09 334.79 13.75 o 10 1 0 284.05 260.80 13.79 o 11 1 0 1152.09 1184.46 21.19 o 12 1 0 811.23 799.12 21.34 o 13 1 0 471.67 426.04 21.46 o 0 2 0 149.16 206.69 6.91 o 1 2 0 342.03 325.63 7.19 o 2 2 0 55760.95 59329.20 582.13 o 3 2 0 5493.41 5862.86 58.88 o 4 2 0 405.11 427.39 10.12 o 5 2 0 7733.85 7898.52 81.16 o 6 2 0 19.78 29.52 8.09 o 7 2 0 2435.62 2296.14 34.54 o 8 2 0 216.58 238.36 10.63 o 9 2 0 104.45 106.12 14.54 o 10 2 0 427.43 433.44 33.26 o 11 2 0 387.83 357.27 20.46 o 12 2 0 686.88 693.62 19.22 o 13 2 0 147.17 164.25 16.56 o 1 3 0 1267.02 1149.94 14.65 o 2 3 0 908.03 946.05 14.42 o 3 3 0 5093.88 5487.84 58.46 o 4 3 0 6778.14 7224.72 73.90 o 5 3 0 3850.49 3768.78 45.12 o 6 3 0 893.11 856.66 19.77 o 7 3 0 1.67 4.97 9.29 o 8 3 0 770.35 705.08 18.87 o 9 3 0 2058.15 2071.55 31.31 o 10 3 0 1325.76 1365.04 25.55 o 11 3 0 395.41 425.59 19.29 o 12 3 0 69.99 77.91 13.46 o 0 4 0 705.80 667.07 24.34 o 1 4 0 223.68 177.70 7.79 o 2 4 0 1606.08 1491.06 22.65 o 3 4 0 40.84 50.93 7.71 o 4 4 0 5526.20 5871.85 74.89 o 5 4 0 269.17 264.13 19.98 o 6 4 0 340.61 357.16 25.36 o 7 4 0 720.39 690.11 31.65 o 8 4 0 21.34 2.41 17.48 o 9 4 0 615.22 624.11 27.83 o 10 4 0 26.01 29.27 17.22 o 11 4 0 262.32 248.03 33.79 o 12 4 0 3.94 14.13 24.57 o 1 5 0 14.40 78.54 16.07 o 2 5 0 1086.70 1042.82 61.43 o 3 5 0 167.50 142.38 13.35 o 4 5 0 1509.18 1414.42 30.16 o 5 5 0 1164.21 1101.32 64.19 o 6 5 0 1089.86 1028.22 39.85 o 7 5 0 1156.52 1210.15 57.74 o 8 5 0 127.90 147.58 33.79 o 9 5 0 111.36 137.60 26.58 o 0 6 0 14.51 16.24 14.96 o 1 6 0 264.30 245.24 12.69 o 2 6 0 424.24 404.70 16.21 o 3 6 0 603.18 610.03 21.13 o 4 6 0 661.86 636.31 36.65 o 5 6 0 6100.18 6209.04 97.72 o 6 6 0 382.11 343.76 28.51 o 7 6 0 1250.76 1321.34 57.13 o 8 6 0 98.20 74.94 36.24 o 9 6 0 99.61 145.59 35.63 o 1 7 0 75.50 89.46 14.15 o 2 7 0 477.82 535.21 20.17 o 3 7 0 81.93 62.75 20.04 o 4 7 0 1668.49 1794.80 39.21 o 5 7 0 402.22 371.18 24.91 o 6 7 0 78.58 60.73 27.03 o 7 7 0 15.62 -12.29 30.10 o 8 7 0 301.20 343.39 36.86 o 0 8 0 1198.48 1321.54 32.83 o 1 8 0 24.68 27.56 13.14 o 2 8 0 19.90 38.99 13.41 o 3 8 0 808.72 854.87 27.11 o 4 8 0 44.16 60.24 16.39 o 5 8 0 112.38 172.31 20.85 o 6 8 0 172.63 127.31 29.49 o 1 9 0 298.73 287.63 16.49 o 2 9 0 1132.28 1090.36 43.00 o -13 1 1 1516.89 1505.55 24.70 o -12 1 1 457.70 440.11 17.42 o -11 1 1 1719.17 1768.05 25.25 o -10 1 1 431.56 418.71 17.13 o -9 1 1 3.72 6.19 8.30 o -8 1 1 1798.07 1688.83 23.13 o -7 1 1 1113.06 1055.55 21.31 o -6 1 1 2962.44 3023.91 46.73 o -5 1 1 8407.06 8398.88 196.03 o -4 1 1 4744.66 4616.23 42.48 o -3 1 1 2576.69 2547.89 22.30 o -2 1 1 1246.04 1407.24 13.10 o -1 1 1 2882.48 3075.06 27.99 o 0 1 1 24275.33 23834.06 175.28 o 1 1 1 4051.32 4105.09 32.18 o 2 1 1 28462.37 29106.82 308.60 o 3 1 1 626.17 674.38 10.43 o 4 1 1 19673.55 21111.44 321.39 o 5 1 1 3212.38 3388.72 40.38 o 6 1 1 7493.97 7306.14 77.93 o 7 1 1 4387.22 4166.62 80.15 o 8 1 1 325.78 272.48 10.22 o 9 1 1 1481.15 1393.07 23.20 o 10 1 1 50.98 50.11 11.27 o 11 1 1 17.79 11.33 10.64 o 12 1 1 886.81 891.78 19.21 o 13 1 1 23.51 11.68 11.79 o -13 2 1 426.72 431.30 16.12 o -12 2 1 316.50 308.52 15.66 o -11 2 1 1129.01 1157.37 23.47 o -10 2 1 71.68 77.40 12.98 o -9 2 1 366.55 389.98 17.93 o -8 2 1 1107.46 976.76 16.22 o -7 2 1 56.34 47.11 10.05 o -6 2 1 5792.78 5537.81 61.70 o -5 2 1 44.76 34.27 6.52 o -4 2 1 9825.85 10399.32 81.38 o -3 2 1 7.21 49.48 6.83 o -2 2 1 27995.16 29885.37 269.99 o -1 2 1 3386.44 3194.46 26.78 o 0 2 1 1743.49 1863.99 17.07 o 1 2 1 2575.67 2998.25 40.90 o 2 2 1 44362.90 49329.51 420.69 o 3 2 1 3516.66 3290.80 39.68 o 4 2 1 71.80 125.61 6.76 o 5 2 1 3519.67 3560.22 42.53 o 6 2 1 0.75 1.17 7.90 o 7 2 1 2441.32 2311.31 30.81 o 8 2 1 216.25 194.33 10.44 o 9 2 1 596.05 543.98 19.54 o 10 2 1 18.83 21.65 13.64 o 11 2 1 485.94 507.07 18.09 o 12 2 1 571.17 539.81 16.56 o 13 2 1 2.28 3.95 15.31 o -13 3 1 313.01 342.16 26.41 o -12 3 1 45.76 42.44 13.19 o -11 3 1 45.88 23.14 13.98 o -10 3 1 728.68 719.83 26.87 o -9 3 1 1820.79 1760.21 32.36 o -8 3 1 685.54 606.73 16.28 o -7 3 1 738.87 656.51 16.16 o -6 3 1 1944.61 1930.94 34.22 o -5 3 1 4679.45 4878.07 48.59 o -4 3 1 675.01 751.08 15.77 o -3 3 1 1032.38 1002.59 13.58 o -2 3 1 1250.27 1248.92 14.51 o -1 3 1 4288.73 4441.49 43.35 o 0 3 1 1795.60 2047.69 25.32 o 1 3 1 5491.44 5963.95 48.83 o 2 3 1 6460.72 6973.88 56.82 o 3 3 1 300.81 244.19 9.80 o 4 3 1 994.04 1026.96 30.55 o 5 3 1 23.91 18.09 8.35 o 6 3 1 18.64 20.78 13.89 o 7 3 1 1678.10 1544.41 19.90 o 8 3 1 936.19 923.99 23.46 o 9 3 1 816.38 759.02 21.70 o 10 3 1 1.61 -5.26 12.82 o 11 3 1 264.96 268.06 15.23 o 12 3 1 17.42 12.38 13.74 o -12 4 1 61.37 63.27 23.34 o -11 4 1 1256.77 1381.15 52.90 o -10 4 1 163.67 190.28 19.38 o -9 4 1 4162.80 4250.06 61.03 o -8 4 1 574.76 536.27 26.42 o -7 4 1 1556.70 1574.94 77.82 o -6 4 1 954.14 927.41 28.59 o -5 4 1 512.81 435.46 19.21 o -4 4 1 7098.81 6949.13 74.15 o -3 4 1 6740.98 6735.91 85.56 o -2 4 1 454.61 411.90 13.31 o -1 4 1 3027.51 3061.44 37.24 o 0 4 1 1208.33 1215.70 72.98 o 1 4 1 2400.94 2243.99 32.89 o 2 4 1 3141.59 3519.90 37.17 o 3 4 1 1270.69 1276.88 20.37 o 4 4 1 7797.60 8162.00 98.40 o 5 4 1 532.90 452.86 27.05 o 6 4 1 1.93 -5.06 13.46 o 7 4 1 375.22 334.42 17.67 o 8 4 1 617.78 663.25 30.22 o 9 4 1 433.51 412.24 25.34 o 10 4 1 978.88 989.84 31.47 o 11 4 1 181.09 197.92 45.15 o -10 5 1 988.49 1025.25 49.76 o -9 5 1 114.53 163.90 25.34 o -8 5 1 198.58 240.83 30.41 o -7 5 1 5439.85 5509.21 87.30 o -6 5 1 980.13 931.23 38.70 o -5 5 1 469.07 476.06 105.96 o -4 5 1 407.73 422.44 20.11 o -3 5 1 553.75 441.92 18.35 o -2 5 1 1109.68 1007.30 31.47 o -1 5 1 8.75 7.94 14.07 o 0 5 1 261.08 221.16 18.89 o 1 5 1 1168.40 1120.77 32.79 o 2 5 1 689.61 560.58 26.28 o 3 5 1 79.29 77.41 13.28 o 4 5 1 223.67 250.92 18.47 o 5 5 1 323.94 364.27 44.84 o 6 5 1 1331.11 1235.13 41.47 o 7 5 1 2110.34 2104.23 52.91 o 8 5 1 429.70 403.59 50.99 o -9 6 1 61.60 49.14 34.40 o -8 6 1 332.20 350.76 41.77 o -7 6 1 20.47 57.74 33.79 o -6 6 1 1308.35 1290.05 42.46 o -5 6 1 246.24 232.38 26.74 o -4 6 1 130.36 95.61 16.61 o -3 6 1 406.19 429.50 19.07 o -2 6 1 3.78 5.59 11.07 o -1 6 1 512.77 463.49 19.36 o 0 6 1 76.08 75.88 11.34 o 1 6 1 42.72 30.23 11.37 o 2 6 1 31.13 35.91 12.56 o 3 6 1 79.88 84.44 15.76 o 4 6 1 1292.33 1250.82 32.17 o 5 6 1 117.09 122.55 23.53 o 6 6 1 1543.65 1571.90 44.94 o 7 6 1 140.60 116.01 25.34 o 8 6 1 20.66 44.23 36.24 o -8 7 1 1365.13 1450.95 50.99 o -7 7 1 23.47 -2.46 30.10 o -6 7 1 156.82 186.40 23.88 o -5 7 1 1275.83 1284.18 32.95 o -4 7 1 13.76 10.04 21.72 o -3 7 1 825.73 821.83 23.73 o -2 7 1 430.84 384.51 18.76 o -1 7 1 2127.11 2285.23 34.79 o 0 7 1 2258.47 2342.11 39.42 o 1 7 1 597.67 572.51 20.26 o 2 7 1 219.77 226.65 20.37 o 3 7 1 110.85 124.04 18.62 o 4 7 1 0.28 -0.90 17.43 o 5 7 1 377.94 382.08 34.71 o 6 7 1 39.41 58.16 21.86 o 7 7 1 885.74 925.13 33.85 o -6 8 1 1.96 -22.73 25.19 o -5 8 1 1.65 -4.40 15.29 o -4 8 1 12.36 -3.44 27.31 o -3 8 1 262.47 265.34 20.70 o -2 8 1 595.25 615.93 19.29 o -1 8 1 106.88 90.19 13.81 o 0 8 1 1094.91 1191.40 22.43 o 1 8 1 47.19 66.92 13.53 o 2 8 1 77.73 61.28 14.94 o 3 8 1 655.80 628.09 24.40 o 4 8 1 0.16 1.52 24.10 o 5 8 1 0.01 -18.23 18.23 o 6 8 1 701.62 696.60 39.31 o -2 9 1 89.31 68.30 14.52 o -1 9 1 204.99 197.84 14.71 o 0 9 1 64.28 49.27 12.22 o 1 9 1 17.70 22.28 12.81 o 2 9 1 223.99 220.74 16.91 o -13 0 2 441.33 377.05 19.95 o -12 0 2 2481.57 2433.10 40.26 o -11 0 2 1.38 8.50 15.71 o -10 0 2 945.82 923.03 28.46 o -9 0 2 2169.92 2038.11 30.00 o -8 0 2 947.14 909.35 29.97 o -7 0 2 2944.43 2941.94 94.60 o -6 0 2 3852.49 4170.00 67.54 o -5 0 2 1583.80 1866.93 35.40 o -4 0 2 14.83 13.50 7.68 o -3 0 2 5876.06 5109.73 66.73 o -2 0 2 1671.24 1566.79 19.85 o -1 0 2 17517.37 19767.00 205.69 o 0 0 2 13675.48 13857.45 144.81 o 1 0 2 4239.57 5073.24 118.48 o 2 0 2 9091.88 10658.42 255.29 o 3 0 2 8742.58 8470.60 208.24 o 4 0 2 331.69 212.31 11.73 o 5 0 2 330.06 360.81 16.07 o 6 0 2 15008.58 16110.83 223.02 o 7 0 2 1083.39 1087.51 32.11 o 8 0 2 7577.12 7383.86 80.77 o 9 0 2 2821.05 2606.50 42.84 o 10 0 2 4995.06 5060.74 65.99 o 11 0 2 120.13 86.49 18.80 o 12 0 2 395.98 342.99 20.09 o 13 0 2 425.08 406.12 21.91 o -13 1 2 29.55 7.50 13.41 o -12 1 2 460.60 472.96 17.56 o -11 1 2 2502.88 2515.07 30.59 o -10 1 2 6.13 -3.24 10.56 o -9 1 2 1064.02 931.82 15.66 o -8 1 2 1319.71 1188.21 18.74 o -7 1 2 19.49 38.80 8.43 o -6 1 2 149.73 146.14 9.13 o -5 1 2 97.40 106.87 7.41 o -4 1 2 1527.32 1365.31 14.46 o -3 1 2 7223.88 7839.62 60.79 o -2 1 2 9828.24 11034.50 83.03 o -1 1 2 2810.17 2856.10 29.00 o 0 1 2 1649.54 1532.76 17.12 o 1 1 2 20.89 21.63 2.28 o 2 1 2 718.18 821.45 10.10 o 3 1 2 1969.10 2149.17 26.96 o 4 1 2 203.05 242.79 15.16 o 5 1 2 2894.97 3282.78 39.85 o 6 1 2 2677.19 2776.44 37.16 o 7 1 2 18.17 23.93 10.20 o 8 1 2 269.94 234.18 10.61 o 9 1 2 914.14 871.53 19.73 o 10 1 2 41.07 51.33 11.05 o 11 1 2 32.31 18.02 11.76 o 12 1 2 107.37 113.50 11.69 o 13 1 2 218.68 213.16 29.49 o -13 2 2 0.42 4.75 11.73 o -12 2 2 30.22 28.33 13.39 o -11 2 2 445.69 448.11 21.41 o -10 2 2 157.44 183.93 14.36 o -9 2 2 0.17 -11.81 11.81 o -8 2 2 576.53 564.90 13.61 o -7 2 2 105.35 133.20 11.75 o -6 2 2 836.71 765.64 16.80 o -5 2 2 113.33 145.95 7.68 o -4 2 2 5739.17 6168.40 73.90 o -3 2 2 799.08 885.85 11.24 o -2 2 2 76.23 99.56 8.33 o -1 2 2 65.73 136.52 6.65 o 0 2 2 3148.81 3394.71 31.21 o 1 2 2 4718.87 4725.29 43.79 o 2 2 2 10260.26 10831.34 91.29 o 3 2 2 2035.92 2083.04 27.97 o 4 2 2 4006.04 4103.02 54.28 o 5 2 2 1735.78 1576.55 24.57 o 6 2 2 2224.73 2075.10 31.17 o 7 2 2 16.87 21.38 8.15 o 8 2 2 3481.92 3250.36 39.05 o 9 2 2 1.38 -8.49 13.01 o 10 2 2 415.45 391.11 29.03 o 11 2 2 1801.65 1803.30 26.54 o 12 2 2 3.59 7.78 12.25 o -13 3 2 167.83 146.79 14.13 o -12 3 2 1008.00 1036.84 23.02 o -11 3 2 1035.74 1021.76 24.38 o -10 3 2 1247.77 1238.36 25.47 o -9 3 2 3657.74 3898.39 48.92 o -8 3 2 205.08 212.22 13.56 o -7 3 2 3262.74 3035.30 31.48 o -6 3 2 1255.90 1090.24 28.64 o -5 3 2 178.33 145.18 9.96 o -4 3 2 6854.12 7453.58 67.84 o -3 3 2 954.19 1019.73 15.03 o -2 3 2 5567.93 5281.26 61.47 o -1 3 2 648.43 660.17 12.94 o 0 3 2 3339.43 3108.91 30.95 o 1 3 2 115.13 92.35 5.30 o 2 3 2 1592.52 1490.13 20.58 o 3 3 2 6309.44 6832.97 58.01 o 4 3 2 195.34 186.56 9.72 o 5 3 2 1132.82 1074.92 21.10 o 6 3 2 24.20 68.36 24.08 o 7 3 2 1214.05 1088.88 19.70 o 8 3 2 235.74 218.48 16.32 o 9 3 2 3.66 1.70 14.04 o 10 3 2 496.74 458.89 18.87 o 11 3 2 216.99 219.35 15.40 o 12 3 2 95.96 97.42 23.96 o -12 4 2 35.25 66.34 19.17 o -11 4 2 41.50 33.25 29.56 o -10 4 2 210.71 252.73 28.73 o -9 4 2 2.91 1.58 16.21 o -8 4 2 60.07 90.18 16.07 o -7 4 2 1.96 8.40 13.91 o -6 4 2 53.75 55.26 14.15 o -5 4 2 683.94 626.78 33.93 o -4 4 2 3.52 11.93 9.11 o -3 4 2 3939.67 3924.19 46.68 o -2 4 2 2558.69 2646.02 43.27 o -1 4 2 2366.07 2412.64 31.68 o 0 4 2 200.75 219.39 10.20 o 1 4 2 242.19 231.97 10.60 o 2 4 2 197.61 193.91 10.69 o 3 4 2 337.94 347.12 13.13 o 4 4 2 3509.49 3711.54 93.10 o 5 4 2 47.39 32.55 13.30 o 6 4 2 114.85 129.36 15.45 o 7 4 2 1115.53 992.56 28.57 o 8 4 2 23.05 24.29 16.22 o 9 4 2 3.42 -3.19 18.89 o 10 4 2 36.84 42.85 16.61 o 11 4 2 24.95 38.52 43.92 o -10 5 2 151.92 209.34 25.27 o -9 5 2 735.00 776.83 34.75 o -8 5 2 222.23 246.74 64.81 o -7 5 2 2893.21 3007.03 59.29 o -6 5 2 2435.85 2316.89 51.43 o -5 5 2 3622.59 3499.25 40.52 o -4 5 2 1994.93 1806.02 24.67 o -3 5 2 710.18 632.90 16.28 o -2 5 2 910.72 842.03 24.08 o -1 5 2 369.20 337.64 58.66 o 0 5 2 639.60 600.69 20.55 o 1 5 2 5151.17 5157.53 133.92 o 2 5 2 174.58 215.66 14.63 o 3 5 2 2498.76 2264.96 55.36 o 4 5 2 157.72 173.66 17.67 o 5 5 2 988.23 950.23 38.01 o 6 5 2 45.58 46.25 22.87 o 7 5 2 0.94 3.14 25.49 o -9 6 2 139.02 107.50 33.17 o -8 6 2 1119.72 1238.41 54.06 o -7 6 2 1130.88 1213.22 55.29 o -6 6 2 1716.12 1719.46 108.11 o -5 6 2 1922.24 1896.35 34.71 o -4 6 2 1378.86 1396.61 30.21 o -3 6 2 460.49 461.00 20.92 o -2 6 2 248.66 257.65 13.42 o -1 6 2 518.84 468.80 15.80 o 0 6 2 283.49 281.89 13.29 o 1 6 2 879.68 792.99 18.39 o 2 6 2 1967.13 1893.83 31.86 o 3 6 2 833.46 868.36 27.98 o 4 6 2 1477.89 1459.03 32.28 o 5 6 2 18.38 52.17 21.95 o 6 6 2 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