#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018968.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_2018968_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.263 _cell_angle_beta 99.042 _cell_angle_gamma 101.361 _cell_length_a 7.4523 _cell_length_b 8.8189 _cell_length_c 12.1288 _exptl_crystal_F_000 394.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file lg3106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09028 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.25 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 11568.61 10391.06 113.65 o 2 0 0 2140.28 2369.47 51.54 o 3 0 0 64.04 55.53 3.37 o 4 0 0 2139.48 2083.80 29.91 o 5 0 0 4762.68 4770.29 35.89 o 6 0 0 630.71 650.14 8.79 o 7 0 0 3.18 3.37 1.39 o 8 0 0 117.71 119.50 3.74 o -8 1 0 302.99 313.79 6.28 o -7 1 0 299.78 299.13 5.54 o -6 1 0 179.22 177.90 4.16 o -5 1 0 109.29 88.43 2.95 o -4 1 0 133.03 126.23 7.21 o -3 1 0 1786.49 2048.61 28.05 o -2 1 0 426.00 428.42 5.61 o -1 1 0 912.64 995.47 13.77 o 0 1 0 3057.45 2768.93 30.09 o 1 1 0 0.17 3.62 0.62 o 2 1 0 1478.10 1656.66 22.95 o 3 1 0 0.48 3.37 3.61 o 4 1 0 163.16 147.77 4.58 o 5 1 0 83.19 95.50 2.49 o 6 1 0 0.48 0.70 1.33 o 7 1 0 11.33 11.82 2.22 o 8 1 0 48.99 52.66 2.72 o -8 2 0 436.73 438.02 7.64 o -7 2 0 883.18 926.83 13.93 o -6 2 0 249.25 221.65 4.62 o -5 2 0 39.69 39.91 2.72 o -4 2 0 568.97 570.46 9.86 o -3 2 0 1908.18 1930.16 22.29 o -2 2 0 1666.06 1644.18 26.10 o -1 2 0 2681.30 2522.62 27.73 o 0 2 0 3042.21 3020.49 33.03 o 1 2 0 1716.44 1677.47 19.13 o 2 2 0 596.48 588.30 12.98 o 3 2 0 1357.46 1328.10 20.39 o 4 2 0 845.54 810.23 14.61 o 5 2 0 603.29 581.25 6.03 o 6 2 0 535.09 542.39 7.95 o 7 2 0 25.49 24.39 1.94 o -8 3 0 3.21 2.88 2.40 o -7 3 0 61.13 52.41 5.29 o -6 3 0 1233.17 1174.58 23.56 o -5 3 0 318.10 277.42 9.62 o -4 3 0 4.11 3.94 0.99 o -3 3 0 67.40 77.78 2.19 o -2 3 0 161.07 184.03 6.60 o -1 3 0 267.80 282.03 8.09 o 0 3 0 217.58 279.05 4.37 o 1 3 0 1112.73 1252.27 15.15 o 2 3 0 219.48 234.17 5.44 o 3 3 0 189.08 240.97 6.28 o 4 3 0 733.48 740.41 7.74 o 5 3 0 8.49 11.15 1.61 o 6 3 0 916.72 974.37 11.66 o 7 3 0 2.72 0.96 1.70 o -4 4 0 1918.90 1921.02 46.88 o -3 4 0 1846.45 1788.48 26.90 o -2 4 0 1353.90 1373.53 21.15 o -1 4 0 2591.04 2977.07 103.85 o 0 4 0 2335.52 2540.79 36.45 o 1 4 0 2986.15 2772.48 39.71 o 2 4 0 2770.83 2810.25 56.25 o 3 4 0 158.82 138.11 3.77 o 4 4 0 453.84 466.61 8.50 o 5 4 0 1939.72 2061.50 20.82 o 6 4 0 538.98 558.40 15.63 o -5 5 0 203.88 179.34 7.21 o -4 5 0 120.08 113.08 3.09 o -3 5 0 52.56 41.83 2.66 o -2 5 0 3323.30 3535.39 50.63 o -1 5 0 4146.99 4554.12 63.70 o 0 5 0 100.17 84.32 3.56 o 1 5 0 825.47 893.80 21.64 o 2 5 0 0.07 1.92 1.27 o 3 5 0 1757.80 1803.61 22.61 o 4 5 0 1173.55 1237.35 30.29 o 5 5 0 5.81 9.73 1.85 o 6 5 0 171.93 158.18 5.77 o -5 6 0 172.39 154.59 4.92 o -4 6 0 2.07 1.26 1.56 o -3 6 0 92.02 85.65 2.74 o -2 6 0 1492.54 1431.67 15.31 o -1 6 0 1751.95 1632.55 12.95 o 0 6 0 22.21 16.97 1.48 o 1 6 0 402.00 375.24 6.20 o 2 6 0 953.96 994.07 14.28 o 3 6 0 207.50 201.49 5.44 o 4 6 0 297.08 298.93 6.28 o 5 6 0 281.91 278.34 7.45 o -6 7 0 53.58 58.66 4.33 o -5 7 0 200.10 198.28 11.54 o -4 7 0 703.28 670.62 11.73 o -3 7 0 181.86 167.81 5.10 o -2 7 0 63.97 67.39 2.52 o -1 7 0 151.27 152.63 3.35 o 0 7 0 101.69 96.14 3.20 o 1 7 0 264.56 271.50 6.12 o 2 7 0 150.90 143.67 4.58 o 3 7 0 119.23 115.51 3.90 o 4 7 0 16.48 11.56 1.70 o -6 8 0 1.67 1.92 2.40 o -5 8 0 512.19 532.00 9.52 o -4 8 0 155.07 156.27 4.76 o -3 8 0 8.29 7.45 2.04 o -2 8 0 170.42 180.63 3.65 o -1 8 0 108.29 106.35 3.68 o 0 8 0 98.24 83.93 3.03 o 1 8 0 443.15 440.64 7.98 o 2 8 0 760.40 824.33 11.90 o 3 8 0 563.72 557.73 8.50 o -5 9 0 1104.56 1134.69 15.64 o -4 9 0 400.07 400.79 7.69 o -3 9 0 212.47 192.93 8.41 o -2 9 0 151.71 133.18 4.42 o -1 9 0 199.16 202.99 3.59 o 0 9 0 1362.32 1338.11 29.33 o 1 9 0 286.16 272.63 5.44 o 2 9 0 29.37 17.17 1.92 o -4 10 0 136.77 135.36 3.40 o -3 10 0 35.36 38.34 2.19 o -2 10 0 12.73 13.23 1.70 o 1 -10 1 96.46 92.79 4.33 o 2 -10 1 133.30 128.17 3.74 o 3 -10 1 243.87 254.94 5.26 o 4 -10 1 315.51 316.41 5.78 o -2 -9 1 67.15 60.58 2.38 o -1 -9 1 337.66 316.83 7.93 o 0 -9 1 544.28 552.67 8.84 o 1 -9 1 391.39 401.42 5.62 o 2 -9 1 175.10 170.38 5.17 o 3 -9 1 3.39 4.17 1.39 o 4 -9 1 407.12 431.32 8.41 o 5 -9 1 1217.35 1204.91 16.32 o -3 -8 1 26.59 29.09 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o -2 -5 1 730.55 680.28 9.02 o -1 -5 1 876.65 830.93 14.61 o 0 -5 1 1585.35 1546.45 24.07 o 1 -5 1 413.70 362.63 11.30 o 2 -5 1 387.09 316.57 7.26 o 3 -5 1 1120.68 1130.71 19.10 o 4 -5 1 932.16 910.84 9.19 o 5 -5 1 497.80 488.42 9.62 o -7 -4 1 34.79 25.48 2.88 o -6 -4 1 120.30 123.86 3.42 o -5 -4 1 0.79 0.91 1.52 o -4 -4 1 3.06 5.67 1.79 o -3 -4 1 83.84 98.47 3.14 o -2 -4 1 42.99 41.35 3.37 o -1 -4 1 24.38 42.88 2.38 o 0 -4 1 86.03 107.02 3.56 o 1 -4 1 1473.82 1523.51 23.00 o 2 -4 1 945.79 1003.15 16.36 o 3 -4 1 297.75 301.25 6.91 o 4 -4 1 1292.73 1318.41 21.49 o 5 -4 1 225.02 192.87 5.41 o 6 -4 1 1100.96 1027.42 14.61 o 7 -4 1 75.95 73.56 5.29 o 8 -4 1 20.64 15.87 3.37 o -7 -3 1 746.47 791.54 19.98 o -6 -3 1 1387.44 1423.15 13.28 o -5 -3 1 251.89 230.87 4.14 o -4 -3 1 61.66 60.87 1.97 o -3 -3 1 87.26 71.82 3.22 o -2 -3 1 2922.29 2976.83 33.74 o -1 -3 1 7871.18 7856.13 188.48 o 0 -3 1 856.74 883.99 13.74 o 1 -3 1 518.76 591.81 9.79 o 2 -3 1 217.01 156.18 2.95 o 3 -3 1 4973.33 5017.81 55.25 o 4 -3 1 3392.52 3542.71 63.47 o 5 -3 1 350.71 325.18 8.31 o 6 -3 1 0.98 1.53 1.85 o 7 -3 1 311.64 312.82 6.77 o 8 -3 1 666.03 674.56 14.42 o -8 -2 1 78.57 85.16 4.57 o -7 -2 1 18.32 20.76 3.61 o -6 -2 1 56.61 49.71 2.39 o -5 -2 1 168.33 163.90 3.48 o -4 -2 1 3610.35 3718.45 68.51 o -3 -2 1 511.50 517.78 9.68 o -2 -2 1 1426.84 1496.29 21.76 o -1 -2 1 1189.24 1455.29 16.72 o 0 -2 1 259.66 302.26 5.26 o 1 -2 1 3418.38 3900.94 52.75 o 2 -2 1 298.18 285.20 6.59 o 3 -2 1 782.53 829.02 11.19 o 4 -2 1 3.59 11.06 1.92 o 5 -2 1 8.69 5.68 1.20 o 6 -2 1 16.61 18.51 2.66 o 7 -2 1 109.55 113.23 3.51 o 8 -2 1 46.49 43.10 2.87 o -8 -1 1 579.52 618.55 9.52 o -7 -1 1 14.69 13.90 1.74 o -6 -1 1 48.94 50.62 2.98 o -5 -1 1 113.29 90.96 2.19 o -4 -1 1 1886.17 1916.83 28.03 o -3 -1 1 1505.99 1482.02 24.52 o -2 -1 1 656.76 776.47 9.53 o -1 -1 1 1488.53 1553.69 17.28 o 0 -1 1 4004.87 4277.32 47.40 o 1 -1 1 170.25 214.01 2.95 o 2 -1 1 2481.25 2391.97 26.52 o 3 -1 1 319.08 306.44 5.94 o 4 -1 1 1168.96 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191.08 6.25 o 2 7 1 423.88 464.81 12.98 o 3 7 1 1226.02 1270.42 16.66 o 4 7 1 318.23 318.54 5.78 o -6 8 1 8.33 8.67 2.04 o -5 8 1 775.73 812.67 12.75 o -4 8 1 639.38 667.79 11.78 o -3 8 1 132.19 139.82 9.38 o -2 8 1 65.36 56.82 2.78 o -1 8 1 17.43 23.20 2.05 o 0 8 1 1415.83 1396.75 19.14 o 1 8 1 344.45 328.82 6.62 o 2 8 1 17.59 16.67 2.04 o 3 8 1 7.24 8.90 1.36 o -5 9 1 92.95 93.06 3.22 o -4 9 1 350.17 367.57 7.14 o -3 9 1 2.10 2.88 2.40 o -2 9 1 4.06 5.17 1.56 o -1 9 1 220.83 205.52 4.92 o 0 9 1 185.93 184.14 6.25 o 1 9 1 79.67 84.88 3.06 o -3 10 1 114.27 106.74 4.33 o 0 -10 2 140.98 140.87 4.81 o 1 -10 2 588.46 607.73 12.50 o 2 -10 2 259.83 241.77 4.06 o 3 -10 2 10.10 7.83 1.39 o 4 -10 2 51.59 57.73 2.38 o -2 -9 2 104.94 105.60 3.06 o -1 -9 2 103.02 100.45 4.57 o 0 -9 2 188.50 193.44 4.57 o 1 -9 2 145.72 165.84 3.87 o 2 -9 2 2.69 3.21 1.39 o 3 -9 2 13.04 9.61 1.46 o 4 -9 2 1.56 2.68 1.18 o 5 -9 2 127.77 126.95 3.74 o -4 -8 2 2.52 2.40 1.92 o -3 -8 2 826.38 820.27 11.56 o -2 -8 2 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