#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202128.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_2202128_Fobs loop_ _publ_author_name 'Li, Xing' 'Cao, Rong' 'Bi, Wenhua' 'Sun, Daofeng' 'Hong, Maochun' _publ_section_title ; Orotato(1,10-phenanthroline)copper(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m228 _journal_page_last m229 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.916 _cell_angle_gamma 90.000 _cell_length_a 8.6703 _cell_length_b 7.8597 _cell_length_c 21.5279 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file ob6231Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ll in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, 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 2 0 0 9228.27 9603.81 170.93 o 4 0 0 4507.43 4655.64 84.74 o 6 0 0 1100.87 1120.62 32.66 o 8 0 0 524.90 528.37 23.62 o 10 0 0 118.52 97.81 16.49 o 1 1 0 215.08 188.65 3.44 o 2 1 0 1385.26 1460.56 23.59 o 3 1 0 1257.22 1228.27 16.60 o 4 1 0 373.54 401.12 6.87 o 5 1 0 1579.03 1561.39 21.69 o 6 1 0 1459.52 1517.31 21.76 o 7 1 0 1962.10 1972.01 76.36 o 8 1 0 12.68 32.92 9.12 o 9 1 0 651.32 694.10 20.39 o 10 1 0 0.94 -8.48 8.48 o 0 2 0 14925.20 13885.67 483.90 o 1 2 0 6078.94 6087.32 88.89 o 2 2 0 3964.84 3951.78 58.38 o 3 2 0 39.95 88.15 3.89 o 4 2 0 428.42 363.82 17.99 o 5 2 0 388.38 425.25 11.65 o 6 2 0 1935.38 1954.41 31.86 o 7 2 0 1344.66 1383.12 24.43 o 8 2 0 0.39 13.55 5.31 o 9 2 0 59.54 16.52 7.83 o 10 2 0 19.14 39.71 47.87 o 1 3 0 16.23 17.84 2.33 o 2 3 0 156.01 120.21 3.80 o 3 3 0 360.42 409.80 9.16 o 4 3 0 700.95 644.52 12.01 o 5 3 0 0.44 -7.84 10.59 o 6 3 0 1693.20 1661.72 27.88 o 7 3 0 5.15 2.96 7.95 o 8 3 0 1372.51 1388.83 31.14 o 9 3 0 2.95 58.53 11.33 o 0 4 0 189.77 208.68 10.15 o 1 4 0 6555.00 6345.48 80.85 o 2 4 0 793.52 764.08 15.29 o 3 4 0 5101.47 5319.86 68.36 o 4 4 0 0.84 11.00 7.68 o 5 4 0 1089.90 1104.94 19.57 o 6 4 0 96.90 73.69 10.49 o 7 4 0 315.66 315.73 14.56 o 8 4 0 9.39 2.88 5.76 o 9 4 0 0.07 -14.81 14.81 o 1 5 0 741.35 766.33 13.34 o 2 5 0 518.00 515.11 16.45 o 3 5 0 151.14 143.52 6.59 o 4 5 0 588.95 576.75 12.05 o 5 5 0 1182.87 1135.82 20.59 o 6 5 0 379.18 320.43 9.76 o 7 5 0 289.89 297.90 17.61 o 8 5 0 258.30 191.26 18.10 o 0 6 0 2254.59 2400.56 65.95 o 1 6 0 56.47 69.16 6.04 o 2 6 0 1984.97 2077.90 80.69 o 3 6 0 94.44 106.21 9.99 o 4 6 0 315.97 362.87 19.02 o 5 6 0 52.73 55.96 10.62 o 6 6 0 11.00 4.60 9.83 o 7 6 0 11.62 14.11 12.37 o 1 7 0 326.60 314.73 11.12 o 2 7 0 194.06 179.77 13.63 o 3 7 0 543.13 532.96 22.51 o 4 7 0 8.43 5.07 8.40 o 5 7 0 239.97 284.40 18.71 o 6 7 0 14.99 26.00 13.00 o 0 8 0 785.83 874.59 31.07 o 1 8 0 487.48 446.09 21.24 o 2 8 0 547.95 622.37 26.47 o 3 8 0 98.73 84.49 13.95 o 4 8 0 479.52 502.53 25.21 o 5 8 0 8.10 5.07 12.84 o 1 9 0 39.17 59.76 13.16 o 2 9 0 22.02 16.49 11.73 o -9 0 1 1356.66 1392.65 46.13 o -7 0 1 1993.77 2169.22 101.46 o -5 0 1 2020.48 2085.11 39.99 o -3 0 1 1.95 -0.96 3.73 o -1 0 1 2.11 76.07 2.07 o 1 0 1 8620.60 7922.05 312.14 o 3 0 1 63.06 45.62 5.79 o 5 0 1 4244.01 4326.41 79.52 o 7 0 1 1058.60 1010.13 32.66 o 9 0 1 1658.26 1902.31 59.13 o -10 1 1 43.80 22.56 32.58 o -9 1 1 61.07 86.92 16.72 o -8 1 1 30.26 29.54 7.08 o -7 1 1 399.95 375.12 29.80 o -6 1 1 943.61 965.44 17.16 o -5 1 1 1449.93 1458.33 20.46 o -4 1 1 4856.54 4935.47 63.45 o -3 1 1 715.39 706.77 11.69 o -2 1 1 73.45 101.98 3.65 o -1 1 1 5597.00 6038.27 87.87 o 0 1 1 9778.92 8958.62 703.06 o 1 1 1 542.81 586.40 11.53 o 2 1 1 15.59 17.49 1.48 o 3 1 1 623.85 571.10 11.07 o 4 1 1 908.21 879.87 12.77 o 5 1 1 556.84 557.36 10.14 o 6 1 1 1484.88 1642.71 27.24 o 7 1 1 47.64 52.85 5.58 o 8 1 1 102.42 79.70 9.59 o 9 1 1 50.96 30.88 31.63 o 10 1 1 228.86 242.23 30.67 o -10 2 1 220.10 176.35 38.20 o -9 2 1 111.51 109.15 9.92 o -8 2 1 266.23 277.03 9.90 o -7 2 1 787.99 746.52 19.11 o -6 2 1 235.25 215.31 10.38 o -5 2 1 1321.69 1409.79 23.52 o -4 2 1 289.41 273.58 8.13 o -3 2 1 2969.90 3184.34 47.86 o -2 2 1 15.49 20.89 2.21 o -1 2 1 2266.07 2261.22 33.66 o 0 2 1 124.18 123.34 3.17 o 1 2 1 776.53 849.32 17.28 o 2 2 1 3215.59 3348.17 49.74 o 3 2 1 1921.20 1937.71 29.80 o 4 2 1 569.49 450.87 9.18 o 5 2 1 4.25 -4.31 4.31 o 6 2 1 1325.89 1349.96 31.66 o 7 2 1 623.93 616.91 26.55 o 8 2 1 179.07 200.26 8.96 o 9 2 1 100.16 107.09 10.78 o 10 2 1 64.44 100.24 52.63 o -9 3 1 0.59 32.07 12.54 o -8 3 1 37.54 27.70 6.87 o -7 3 1 1025.70 1049.26 39.45 o -6 3 1 267.51 288.17 17.97 o -5 3 1 875.09 837.53 33.52 o -4 3 1 768.65 732.77 19.14 o -3 3 1 3041.60 2944.68 44.59 o -2 3 1 621.69 730.57 12.98 o -1 3 1 8249.84 7808.64 114.07 o 0 3 1 677.20 721.61 10.23 o 1 3 1 1935.73 1725.18 22.74 o 2 3 1 84.06 63.73 2.36 o 3 3 1 21.48 64.79 5.03 o 4 3 1 387.86 326.20 7.50 o 5 3 1 281.90 254.77 12.41 o 6 3 1 164.17 190.99 10.01 o 7 3 1 102.46 82.11 12.37 o 8 3 1 45.11 52.30 9.82 o 9 3 1 120.06 96.68 12.76 o -9 4 1 0.24 -3.15 7.58 o -8 4 1 381.23 369.09 11.89 o -7 4 1 211.18 198.48 13.71 o -6 4 1 392.08 395.77 16.65 o -5 4 1 185.20 164.72 10.65 o -4 4 1 631.27 645.72 12.43 o -3 4 1 40.55 33.95 3.97 o -2 4 1 54.57 53.64 3.44 o -1 4 1 7.70 3.36 3.11 o 0 4 1 149.78 143.06 3.68 o 1 4 1 47.66 51.32 2.79 o 2 4 1 3925.15 4023.99 51.93 o 3 4 1 16.51 6.15 5.79 o 4 4 1 2200.32 2211.77 34.84 o 5 4 1 302.50 285.59 16.09 o 6 4 1 1701.18 1667.73 28.30 o 7 4 1 88.26 97.33 8.26 o 8 4 1 253.23 281.82 26.91 o 9 4 1 0.07 -2.93 15.30 o -8 5 1 1.20 -1.89 7.26 o -7 5 1 265.76 262.66 12.44 o -6 5 1 52.52 76.86 5.64 o -5 5 1 1118.11 1093.04 20.01 o -4 5 1 2545.04 2545.72 40.15 o -3 5 1 3923.59 4062.45 71.09 o -2 5 1 1667.08 1684.55 34.26 o -1 5 1 3817.90 3893.93 54.98 o 0 5 1 1254.27 1216.16 22.76 o 1 5 1 2160.51 2178.55 29.27 o 2 5 1 418.49 418.71 7.62 o 3 5 1 2033.43 1972.13 31.37 o 4 5 1 151.13 114.21 5.59 o 5 5 1 1105.48 1115.27 20.27 o 6 5 1 4.43 21.13 6.64 o 7 5 1 9.43 -4.83 4.83 o 8 5 1 15.27 -12.17 12.17 o -7 6 1 179.08 159.79 17.28 o -6 6 1 2.05 14.11 10.62 o -5 6 1 259.25 274.09 17.28 o -4 6 1 1.38 -7.13 7.13 o -3 6 1 168.02 163.44 13.32 o -2 6 1 363.56 322.18 10.38 o -1 6 1 125.25 132.61 10.07 o 0 6 1 30.12 44.77 6.58 o 1 6 1 123.26 125.08 7.72 o 2 6 1 36.61 34.50 10.54 o 3 6 1 359.69 350.18 16.65 o 4 6 1 42.39 46.92 9.19 o 5 6 1 195.01 206.24 15.22 o 6 6 1 432.54 398.22 21.40 o 7 6 1 254.82 278.85 19.18 o -6 7 1 316.60 289.47 20.77 o -5 7 1 15.83 38.84 11.41 o -4 7 1 925.07 936.25 33.92 o -3 7 1 32.01 13.16 8.24 o -2 7 1 337.07 354.62 18.39 o -1 7 1 2723.60 2770.36 135.62 o 0 7 1 52.90 47.14 7.06 o 1 7 1 2.41 10.22 5.62 o 2 7 1 245.52 250.15 16.01 o 3 7 1 154.59 140.30 13.32 o 4 7 1 469.55 424.85 21.56 o 5 7 1 8.26 15.38 10.30 o 6 7 1 78.07 93.85 14.27 o -5 8 1 96.84 114.46 15.85 o -4 8 1 49.36 73.24 15.69 o -3 8 1 86.16 89.57 14.27 o -2 8 1 63.64 52.00 11.89 o -1 8 1 50.55 49.62 12.84 o 0 8 1 19.48 36.10 7.80 o 1 8 1 412.99 422.79 20.45 o 2 8 1 86.53 79.58 13.63 o 3 8 1 170.03 162.33 16.01 o 4 8 1 79.70 89.41 15.38 o 5 8 1 109.68 130.15 17.91 o -2 9 1 164.14 150.44 16.17 o -1 9 1 68.34 100.51 15.38 o 1 9 1 292.69 294.07 19.18 o 2 9 1 137.67 153.61 18.07 o -10 0 2 16.66 14.74 12.84 o -8 0 2 1440.17 1479.05 45.97 o -6 0 2 1121.08 1150.11 33.77 o -4 0 2 3130.29 2942.37 63.57 o -2 0 2 32958.98 31758.15 562.82 o 0 0 2 34120.68 20239.49 507.12 o 2 0 2 8786.39 8823.21 157.14 o 4 0 2 227.00 172.46 6.02 o 6 0 2 0.67 -5.47 5.47 o 8 0 2 3.33 28.22 9.99 o 10 0 2 1.07 1.27 13.95 o -10 1 2 1.10 -27.50 27.50 o -9 1 2 85.65 100.42 10.14 o -8 1 2 72.51 91.41 8.96 o -7 1 2 117.88 98.37 13.10 o -6 1 2 200.05 199.39 8.88 o -5 1 2 139.26 151.73 5.26 o -4 1 2 735.75 806.29 11.98 o -3 1 2 640.51 690.83 10.11 o -2 1 2 14256.37 15449.66 224.26 o -1 1 2 1851.21 2077.73 30.78 o 0 1 2 8416.51 8025.28 213.06 o 1 1 2 127.81 156.04 8.84 o 2 1 2 245.21 232.36 4.67 o 3 1 2 6935.36 6894.48 87.40 o 4 1 2 370.79 375.79 8.51 o 5 1 2 9801.03 10509.87 133.48 o 6 1 2 688.94 673.37 18.94 o 7 1 2 2415.63 2429.10 39.24 o 8 1 2 14.20 -0.61 17.44 o 9 1 2 1194.85 1259.30 43.20 o 10 1 2 1.85 -9.13 44.15 o -10 2 2 88.82 146.33 16.72 o -9 2 2 297.73 312.39 16.25 o -8 2 2 539.18 509.80 13.02 o -7 2 2 932.74 965.12 18.60 o -6 2 2 375.30 333.36 15.77 o -5 2 2 85.60 50.29 5.63 o -4 2 2 1022.30 1035.72 20.95 o -3 2 2 27.59 63.60 5.49 o -2 2 2 775.88 720.72 10.33 o -1 2 2 3511.77 3766.53 55.46 o 0 2 2 283.05 238.13 4.32 o 1 2 2 4452.79 4276.21 72.01 o 2 2 2 3117.53 3107.01 39.81 o 3 2 2 669.40 643.22 11.22 o 4 2 2 748.18 735.28 24.32 o 5 2 2 702.26 752.24 13.99 o 6 2 2 19.97 19.58 7.34 o 7 2 2 55.82 44.47 5.40 o 8 2 2 544.37 558.65 23.78 o 9 2 2 0.51 -8.70 19.82 o 10 2 2 0.48 46.84 10.68 o -9 3 2 74.93 50.42 13.87 o -8 3 2 619.97 586.31 20.87 o -7 3 2 47.05 61.80 8.33 o -6 3 2 473.42 431.76 20.68 o -5 3 2 311.74 318.04 8.08 o -4 3 2 374.68 336.34 7.72 o -3 3 2 89.14 105.42 4.99 o -2 3 2 1454.96 1561.06 24.33 o -1 3 2 716.50 687.68 13.79 o 0 3 2 112.88 150.98 4.50 o 1 3 2 4325.38 4536.12 61.32 o 2 3 2 1305.49 1280.06 17.30 o 3 3 2 2549.14 2796.48 36.45 o 4 3 2 944.55 842.39 14.90 o 5 3 2 351.27 324.54 8.24 o 6 3 2 2107.42 2134.90 34.79 o 7 3 2 93.92 78.26 6.38 o 8 3 2 605.27 659.07 15.36 o 9 3 2 182.95 195.41 72.76 o -9 4 2 3.27 -1.56 6.26 o -8 4 2 30.57 34.41 6.55 o -7 4 2 1031.31 948.13 18.83 o -6 4 2 6.16 -3.61 3.61 o -5 4 2 1799.64 1876.26 30.74 o -4 4 2 376.20 379.39 8.90 o -3 4 2 3044.34 3025.93 53.20 o -2 4 2 597.88 545.18 21.63 o -1 4 2 6622.21 6152.87 90.59 o 0 4 2 537.09 612.46 11.33 o 1 4 2 6929.35 7253.97 92.26 o 2 4 2 3672.03 3968.46 53.47 o 3 4 2 2383.59 2455.32 32.51 o 4 4 2 84.69 93.47 4.68 o 5 4 2 566.56 587.78 12.17 o 6 4 2 88.87 88.45 7.92 o 7 4 2 7.65 -10.28 10.28 o 8 4 2 3.61 13.83 20.88 o 9 4 2 0.50 9.26 8.09 o -8 5 2 121.91 142.13 16.65 o -7 5 2 64.58 66.46 7.87 o -6 5 2 287.92 256.59 21.40 o -5 5 2 204.46 173.05 9.63 o -4 5 2 105.13 113.41 7.79 o -3 5 2 412.55 412.79 12.22 o -2 5 2 28.25 33.28 4.14 o -1 5 2 5.98 10.27 9.43 o 0 5 2 142.79 147.04 5.27 o 1 5 2 518.48 533.15 10.37 o 2 5 2 1515.45 1548.47 25.03 o 3 5 2 911.22 923.00 19.27 o 4 5 2 74.96 70.45 5.14 o 5 5 2 857.98 804.24 23.18 o 6 5 2 1105.48 1079.08 22.19 o 7 5 2 217.53 230.69 22.46 o 8 5 2 231.53 267.50 34.69 o -7 6 2 85.64 97.02 14.27 o -6 6 2 133.77 115.41 14.27 o -5 6 2 235.70 240.48 16.01 o -4 6 2 540.46 519.49 21.88 o -3 6 2 83.04 72.45 10.62 o -2 6 2 77.77 66.75 6.26 o -1 6 2 2580.06 2722.09 52.23 o 0 6 2 2635.98 2707.49 102.88 o 1 6 2 114.96 124.10 11.65 o 2 6 2 1793.18 1889.61 37.49 o 3 6 2 560.72 555.32 22.19 o 4 6 2 159.16 149.33 12.84 o 5 6 2 99.43 90.68 12.21 o 6 6 2 85.26 67.22 13.32 o 7 6 2 0.20 4.28 11.41 o -6 7 2 60.04 44.55 13.16 o -5 7 2 29.85 38.52 11.26 o -4 7 2 8.57 19.02 11.41 o -3 7 2 99.37 94.48 12.37 o -2 7 2 11.58 22.18 11.97 o -1 7 2 69.56 69.88 7.38 o 0 7 2 72.31 79.24 7.44 o 1 7 2 246.81 264.39 20.85 o 2 7 2 4.14 6.02 8.24 o 3 7 2 1086.26 1058.64 35.99 o 4 7 2 1.05 -3.96 8.88 o 5 7 2 303.78 340.67 22.04 o 6 7 2 0.55 32.02 12.37 o -5 8 2 16.74 22.19 13.63 o -4 8 2 358.99 362.71 20.93 o -3 8 2 198.60 178.18 15.69 o -2 8 2 554.63 561.82 25.21 o -1 8 2 100.49 111.79 14.51 o 0 8 2 116.96 110.27 12.68 o 1 8 2 280.87 300.09 18.86 o 2 8 2 545.65 619.68 27.27 o 3 8 2 3.02 19.50 12.05 o 4 8 2 185.85 193.72 18.39 o 5 8 2 102.34 138.55 17.60 o -2 9 2 0.01 1.74 10.78 o -1 9 2 0.82 -9.83 9.83 o 0 9 2 31.19 62.62 14.74 o 1 9 2 214.47 220.19 19.02 o 2 9 2 120.94 131.89 16.65 o -9 0 3 624.41 634.90 28.22 o -7 0 3 225.25 192.33 9.29 o -5 0 3 468.11 457.52 28.06 o -3 0 3 397.33 403.10 11.33 o -1 0 3 7403.33 7228.88 128.85 o 3 0 3 3468.04 3159.16 57.56 o 5 0 3 12447.29 13328.17 238.62 o 7 0 3 1101.49 1042.47 33.92 o -10 1 3 21.86 -0.35 57.31 o -9 1 3 298.36 305.73 29.64 o -8 1 3 616.98 663.54 16.27 o -7 1 3 441.81 415.79 13.18 o -6 1 3 845.63 813.36 13.35 o -5 1 3 16.30 26.34 7.39 o -4 1 3 5119.98 5332.82 68.58 o -3 1 3 6345.63 6632.72 97.61 o -2 1 3 88463.88 75770.56 1095.19 o -1 1 3 119.48 175.82 3.56 o 0 1 3 9202.17 8593.64 124.87 o 1 1 3 473.98 496.14 15.98 o 2 1 3 1569.54 1646.92 25.08 o 3 1 3 31.50 37.74 1.81 o 4 1 3 2111.66 2188.87 29.01 o 5 1 3 646.24 702.01 10.99 o 6 1 3 655.30 627.92 12.82 o 7 1 3 173.52 158.03 9.86 o 8 1 3 394.76 386.71 14.29 o 9 1 3 2.78 -44.63 44.63 o 10 1 3 79.19 83.29 11.49 o -10 2 3 227.97 244.21 43.36 o -9 2 3 28.08 25.88 39.71 o -8 2 3 288.57 295.40 10.52 o -7 2 3 637.15 643.43 14.14 o -6 2 3 268.71 256.64 8.07 o -5 2 3 216.48 207.03 6.36 o -4 2 3 777.00 823.47 14.51 o -3 2 3 790.74 851.46 14.37 o -2 2 3 1138.44 1164.51 19.65 o -1 2 3 4011.96 4050.85 59.60 o 0 2 3 479.09 472.33 24.49 o 1 2 3 20.91 26.66 4.27 o 2 2 3 2154.70 2009.70 27.14 o 3 2 3 8.58 10.08 3.08 o 4 2 3 5464.94 5677.27 84.46 o 5 2 3 1265.80 1235.19 20.94 o 6 2 3 1818.28 1852.95 30.60 o 7 2 3 116.01 111.15 9.31 o 8 2 3 4.77 7.80 6.44 o 9 2 3 124.18 128.09 41.69 o -9 3 3 354.54 342.53 19.66 o -8 3 3 519.96 481.89 34.57 o -7 3 3 968.94 990.46 23.37 o -6 3 3 132.12 133.69 14.60 o -5 3 3 1967.01 1938.77 31.29 o -4 3 3 494.61 443.96 11.04 o -3 3 3 4537.99 4508.71 67.37 o -2 3 3 184.40 189.32 4.85 o -1 3 3 8657.21 8620.51 125.93 o 0 3 3 910.85 1016.42 20.28 o 1 3 3 302.03 225.69 4.72 o 2 3 3 156.40 240.38 4.41 o 3 3 3 68.85 51.15 7.75 o 4 3 3 623.43 622.78 12.91 o 5 3 3 0.70 16.27 15.68 o 6 3 3 119.18 117.14 5.78 o 7 3 3 1.15 9.97 4.86 o 8 3 3 7.40 1.41 5.48 o 9 3 3 149.00 171.60 12.16 o -9 4 3 22.05 8.21 8.79 o -8 4 3 147.01 127.96 11.58 o -7 4 3 317.57 306.49 9.98 o -6 4 3 4.41 2.59 13.36 o -5 4 3 448.25 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