#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012334.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_2012334_Fobs loop_ _publ_author_name 'Lemoine, Pascale' 'Viossat, Bernard' _publ_section_title ; Chloro(2,9-dimethyl-1,10-phenanthroline-N,N')(isoquinoline-1-carboxylato-O,N)copper(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1248 _journal_page_last 1250 _journal_volume 57 _journal_year 2001 _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 103.770 _cell_angle_gamma 90.000 _cell_length_a 11.8550 _cell_length_b 15.9550 _cell_length_c 22.3910 _exptl_crystal_F_000 1960.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file na1524Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'bp42 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.89 _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 4 0 0 1245.06 928.46 42.16 o 6 0 0 14636.65 14887.42 1393.97 o 8 0 0 25129.87 25717.58 1090.52 o 10 0 0 17511.48 17926.55 679.55 o 12 0 0 3.45 78.77 32.20 o 2 1 0 1514.65 1617.07 1216.64 o 3 1 0 317.20 422.93 12.81 o 4 1 0 1505.45 1557.70 65.99 o 5 1 0 5192.79 5048.29 197.28 o 6 1 0 2929.44 2834.42 107.79 o 7 1 0 29900.17 29866.58 1356.27 o 8 1 0 179.67 245.27 24.02 o 9 1 0 3233.32 2978.66 96.47 o 10 1 0 10.20 -20.56 21.01 o 11 1 0 1443.56 1484.66 58.13 o 12 1 0 149.18 140.60 63.19 o 13 1 0 1643.04 1662.52 66.64 o 1 2 0 13398.92 12312.02 801.01 o 2 2 0 7157.02 7543.70 573.82 o 3 2 0 614.45 521.51 18.04 o 4 2 0 2701.82 2413.66 74.65 o 5 2 0 18102.70 17905.86 786.79 o 6 2 0 10967.13 11644.96 553.24 o 7 2 0 27.58 4.30 12.07 o 8 2 0 75.03 54.89 19.76 o 9 2 0 840.17 825.99 33.38 o 10 2 0 339.26 380.68 50.80 o 11 2 0 123.00 89.19 23.37 o 12 2 0 21.42 56.51 46.97 o 13 2 0 1155.21 1154.14 78.46 o 1 3 0 9223.26 8961.51 1057.39 o 2 3 0 6329.72 5434.42 109.09 o 3 3 0 299.02 288.69 8.30 o 4 3 0 2973.94 2831.71 69.29 o 5 3 0 288.52 301.48 12.42 o 6 3 0 20279.69 20030.47 828.79 o 7 3 0 6816.45 7277.66 362.55 o 8 3 0 9541.19 9288.76 292.31 o 9 3 0 48.19 52.73 17.18 o 10 3 0 385.96 376.15 42.26 o 11 3 0 72.76 66.16 24.05 o 12 3 0 676.83 698.93 36.53 o 13 3 0 29.11 65.26 26.77 o 0 4 0 354.93 376.99 20.59 o 1 4 0 10693.35 9070.68 206.16 o 2 4 0 246.19 222.91 6.16 o 3 4 0 84.68 101.11 10.92 o 4 4 0 1593.06 1552.17 55.83 o 5 4 0 2859.67 2529.30 84.22 o 6 4 0 481.18 563.55 23.02 o 7 4 0 13.58 44.96 12.79 o 8 4 0 35.57 62.51 14.05 o 9 4 0 1319.06 1245.63 44.22 o 10 4 0 343.65 345.81 27.68 o 11 4 0 89.72 103.74 24.26 o 12 4 0 28.75 20.65 31.31 o 13 4 0 681.17 688.93 56.32 o 1 5 0 65.47 56.33 2.94 o 2 5 0 327.16 299.61 11.97 o 3 5 0 86.89 95.20 5.96 o 4 5 0 5.67 14.43 6.91 o 5 5 0 89.20 124.27 9.89 o 6 5 0 308.04 298.78 29.08 o 7 5 0 221.99 217.30 15.29 o 8 5 0 559.41 593.33 47.36 o 9 5 0 85.08 107.65 26.23 o 10 5 0 16.98 11.36 20.17 o 11 5 0 2.86 -23.70 23.70 o 12 5 0 193.19 188.78 48.46 o 13 5 0 40.89 -36.94 42.42 o 0 6 0 344.52 331.37 19.53 o 1 6 0 333.46 289.53 7.46 o 2 6 0 284.67 288.99 10.29 o 3 6 0 87.60 89.29 5.85 o 4 6 0 220.79 211.34 8.88 o 5 6 0 33.52 11.58 12.05 o 6 6 0 350.31 429.03 17.40 o 7 6 0 172.97 146.46 22.16 o 8 6 0 34.20 99.53 16.32 o 9 6 0 176.72 153.08 20.32 o 10 6 0 27.68 25.99 22.78 o 11 6 0 14.38 -15.48 22.63 o 12 6 0 7.58 39.55 25.95 o 13 6 0 33.52 -22.53 37.11 o 1 7 0 4786.63 4738.93 87.70 o 2 7 0 49.20 49.89 5.71 o 3 7 0 2206.17 2082.37 46.54 o 4 7 0 1753.23 1858.71 54.25 o 5 7 0 91.91 63.39 8.88 o 6 7 0 89.67 123.05 20.80 o 7 7 0 2909.96 2896.27 70.81 o 8 7 0 52.93 67.60 25.29 o 9 7 0 534.39 565.60 32.54 o 10 7 0 9.51 46.06 23.67 o 11 7 0 219.71 268.60 29.40 o 12 7 0 246.72 172.28 31.37 o 13 7 0 163.63 160.82 50.16 o 0 8 0 45614.86 46093.37 2187.31 o 1 8 0 4428.96 4877.94 155.43 o 2 8 0 313.87 212.12 17.58 o 3 8 0 472.58 471.66 12.75 o 4 8 0 4803.58 4510.23 94.22 o 5 8 0 215.23 233.94 16.32 o 6 8 0 1096.09 1029.86 70.63 o 7 8 0 435.67 442.94 22.80 o 8 8 0 1301.22 1399.28 45.10 o 9 8 0 80.02 38.61 19.12 o 10 8 0 656.98 671.38 33.91 o 11 8 0 534.28 489.87 34.34 o 12 8 0 34.66 -4.52 31.65 o 1 9 0 2553.78 2515.08 85.93 o 2 9 0 1490.73 1239.53 35.95 o 3 9 0 1976.98 1701.72 32.85 o 4 9 0 175.66 143.18 8.94 o 5 9 0 837.58 799.73 28.18 o 6 9 0 1341.06 1267.27 40.02 o 7 9 0 9159.82 9431.23 365.79 o 8 9 0 3524.27 3658.25 101.63 o 9 9 0 1014.97 1006.89 40.61 o 10 9 0 1438.64 1507.44 53.99 o 11 9 0 6.80 87.40 35.09 o 1 10 0 11441.59 11001.14 504.91 o 2 10 0 1462.26 1411.19 38.90 o 3 10 0 120.23 147.37 9.42 o 4 10 0 1766.32 1776.17 39.00 o 5 10 0 11590.17 12082.06 348.58 o 6 10 0 6749.38 7173.35 197.54 o 7 10 0 678.50 703.46 46.34 o 8 10 0 806.60 791.47 35.19 o 9 10 0 2450.92 2639.29 107.21 o 10 10 0 23.77 42.39 29.10 o 11 10 0 1270.62 1311.59 69.26 o 1 11 0 168.54 226.66 27.15 o 2 11 0 8874.66 8848.24 370.58 o 3 11 0 3155.27 2985.02 73.15 o 4 11 0 2626.55 2755.96 62.68 o 5 11 0 525.78 473.69 37.81 o 6 11 0 13905.76 15006.79 361.33 o 7 11 0 3756.66 4051.35 157.69 o 8 11 0 5378.01 5773.82 217.32 o 9 11 0 92.14 93.98 29.01 o 10 11 0 324.81 254.34 36.06 o 11 11 0 325.70 336.23 45.13 o 0 12 0 59.48 49.95 27.67 o 1 12 0 25902.37 26905.83 948.36 o 2 12 0 60.36 30.11 26.70 o 3 12 0 4487.47 4707.43 118.17 o 4 12 0 1393.43 1550.44 42.22 o 5 12 0 99.83 67.13 15.60 o 6 12 0 23.69 -7.03 21.74 o 7 12 0 10.01 39.35 25.39 o 8 12 0 49.43 76.59 27.85 o 9 12 0 2636.65 2714.32 119.12 o 10 12 0 138.54 188.17 36.24 o 11 12 0 1121.77 1040.84 72.84 o 1 13 0 35.39 1.37 28.67 o 2 13 0 43.38 120.30 30.93 o 3 13 0 11440.46 12306.99 542.09 o 4 13 0 799.80 768.77 39.96 o 5 13 0 796.91 725.87 56.07 o 6 13 0 1153.00 1263.68 121.79 o 7 13 0 1447.45 1636.36 76.34 o 8 13 0 1721.46 1795.85 87.56 o 9 13 0 1417.15 1338.60 72.27 o 10 13 0 355.57 289.54 44.94 o 1 14 0 741.26 626.09 83.87 o 3 14 0 851.03 896.24 62.69 o 4 14 0 199.73 148.50 16.63 o 5 14 0 2113.73 2063.95 97.83 o 6 14 0 1289.83 1274.52 49.39 o 7 14 0 97.54 120.83 24.60 o 8 14 0 4.19 7.78 31.11 o 9 14 0 5.74 38.27 35.03 o 1 15 0 594.17 736.62 46.51 o 2 15 0 1.07 75.93 38.65 o 3 15 0 244.42 275.74 49.75 o 4 15 0 30.06 -27.33 43.73 o 5 15 0 3.14 4.04 18.69 o 6 15 0 131.43 89.35 39.06 o 7 15 0 2211.54 2284.60 84.42 o 8 15 0 20.17 59.59 27.50 o 9 15 0 219.67 181.63 38.31 o 0 16 0 367.65 556.01 86.22 o 1 16 0 86.42 119.06 43.79 o 2 16 0 158.06 232.69 62.15 o 3 16 0 15.33 26.99 44.29 o 4 16 0 38.94 18.52 45.27 o 6 16 0 86.59 125.84 24.90 o 7 16 0 0.25 55.62 29.85 o 8 16 0 15.97 17.32 27.48 o 4 17 0 0.66 -23.35 47.40 o 5 17 0 21.76 41.09 51.21 o 7 17 0 30.49 56.79 59.94 o 3 18 0 3.63 80.90 53.24 o 4 18 0 4.03 -57.01 59.76 o 5 18 0 155.15 191.67 67.49 o 1 19 0 59.02 48.72 61.76 o -13 0 1 3.90 37.89 37.21 o -11 0 1 5.65 -27.21 32.65 o -9 0 1 93.12 130.93 25.51 o -7 0 1 310.47 283.38 19.04 o -5 0 1 48.46 44.92 14.67 o -3 0 1 99.09 93.94 10.73 o -1 0 1 40.01 -6.63 6.63 o 1 0 1 56.47 3.13 12.50 o 3 0 1 29.74 21.74 7.22 o 5 0 1 10.56 26.31 19.40 o 7 0 1 234.25 207.98 25.22 o 9 0 1 29.61 14.80 26.90 o 11 0 1 33.16 47.71 36.12 o -13 1 1 179.49 164.66 50.30 o -12 1 1 2.90 116.86 38.96 o -11 1 1 93.76 115.44 42.58 o -10 1 1 0.77 6.36 19.82 o -9 1 1 941.43 913.82 33.90 o -8 1 1 266.64 260.81 34.66 o -7 1 1 1220.09 1148.28 36.67 o -6 1 1 7.03 5.86 14.85 o -5 1 1 10.99 31.18 7.57 o -4 1 1 1.86 3.48 8.63 o -3 1 1 10.83 -4.63 4.63 o -2 1 1 2084.50 1706.80 1586.71 o -1 1 1 74.84 7.69 5.72 o 2 1 1 5573.75 4843.23 2160.12 o 3 1 1 9.39 9.08 5.55 o 4 1 1 88.15 74.38 6.84 o 5 1 1 1481.28 1416.05 46.66 o 6 1 1 1408.55 1393.70 59.68 o 7 1 1 2075.84 1997.92 45.28 o 8 1 1 37.74 28.43 15.85 o 9 1 1 76.27 89.00 19.48 o 10 1 1 0.07 -18.10 23.67 o 11 1 1 291.80 313.51 63.26 o 12 1 1 62.06 50.99 24.95 o 13 1 1 3.70 18.34 28.01 o -14 2 1 255.57 311.73 64.81 o -13 2 1 4.73 53.02 58.48 o -12 2 1 380.47 398.04 68.07 o -11 2 1 71.23 88.40 59.53 o -10 2 1 87.85 90.01 21.92 o -9 2 1 12.32 -10.43 17.36 o -8 2 1 412.82 425.56 19.95 o -7 2 1 1053.72 987.99 28.43 o -6 2 1 2466.98 2418.06 93.15 o -5 2 1 2652.56 2520.20 63.31 o -4 2 1 201.91 194.87 7.95 o -3 2 1 290.12 303.17 8.46 o -2 2 1 5073.22 4767.58 1002.32 o -1 2 1 1780.98 1416.74 86.90 o 0 2 1 52.64 22.53 14.06 o 1 2 1 3536.87 3558.09 149.96 o 2 2 1 2063.84 2192.96 49.77 o 3 2 1 232.33 276.08 12.74 o 4 2 1 1669.45 1421.07 48.92 o 5 2 1 6268.73 6058.96 223.61 o 6 2 1 788.12 773.51 38.38 o 7 2 1 492.65 486.21 31.55 o 8 2 1 825.04 724.91 28.70 o 9 2 1 10.33 -9.37 24.75 o 10 2 1 1440.55 1420.39 48.61 o 11 2 1 179.72 151.84 26.80 o 12 2 1 507.37 573.46 53.86 o 13 2 1 1369.36 1413.52 91.61 o -13 3 1 81.42 168.97 39.52 o -12 3 1 278.49 249.55 29.96 o -11 3 1 215.06 146.88 43.64 o -10 3 1 895.31 953.62 39.91 o -9 3 1 829.58 826.86 35.20 o -8 3 1 10093.73 9633.26 406.80 o -7 3 1 3876.42 4006.42 181.72 o -6 3 1 4414.90 4571.94 180.95 o -5 3 1 2387.83 2468.47 61.72 o -4 3 1 3009.15 2617.76 87.77 o -3 3 1 357.03 335.85 9.38 o -2 3 1 2090.52 1936.44 39.63 o -1 3 1 3283.61 3486.03 201.58 o 0 3 1 5830.07 7737.04 436.77 o 1 3 1 2434.61 2468.30 55.44 o 2 3 1 4609.96 3817.60 94.55 o 3 3 1 586.22 577.71 14.08 o 4 3 1 38.76 85.68 11.80 o 5 3 1 4871.75 5000.05 240.86 o 6 3 1 28485.29 28590.79 1344.95 o 7 3 1 6541.08 6617.46 268.49 o 8 3 1 6706.24 6650.02 240.39 o 9 3 1 19.09 15.26 17.47 o 10 3 1 873.04 928.49 37.53 o 11 3 1 197.35 268.93 39.82 o 12 3 1 2009.18 1960.16 100.40 o 13 3 1 142.43 115.93 38.87 o -14 4 1 1112.85 898.98 87.56 o -13 4 1 1395.17 1369.51 89.11 o -12 4 1 894.10 847.23 40.43 o -11 4 1 889.24 994.05 41.83 o -10 4 1 877.09 914.48 36.19 o -9 4 1 2555.54 2546.05 73.26 o -8 4 1 671.97 666.38 31.10 o -7 4 1 4066.00 3686.52 152.11 o -6 4 1 2025.24 2520.91 55.69 o -5 4 1 5143.84 4542.46 156.36 o -4 4 1 77.92 69.75 12.45 o -3 4 1 307.82 219.35 8.97 o -2 4 1 11108.08 10412.45 217.87 o -1 4 1 30549.90 27648.92 495.31 o 0 4 1 4533.00 4508.69 95.83 o 1 4 1 29128.83 25965.51 680.13 o 2 4 1 5954.15 5360.60 126.00 o 3 4 1 5207.33 5815.14 160.84 o 4 4 1 10962.86 11719.09 445.45 o 5 4 1 6939.42 6200.77 245.21 o 6 4 1 30.97 -5.31 9.80 o 7 4 1 4718.54 4555.70 199.13 o 8 4 1 255.11 303.01 29.28 o 9 4 1 4188.01 4068.06 115.51 o 10 4 1 14.61 -10.37 29.03 o 11 4 1 1.52 -8.35 23.55 o 12 4 1 0.79 44.28 34.07 o 13 4 1 1843.72 1736.08 112.27 o -13 5 1 18.45 32.81 37.50 o -12 5 1 1179.40 1232.54 77.90 o -11 5 1 32.88 5.18 23.70 o -10 5 1 1774.33 1768.06 60.40 o -9 5 1 3654.99 3670.52 108.40 o -8 5 1 17340.83 17316.63 684.11 o -7 5 1 4639.48 4510.97 204.95 o -6 5 1 159.31 105.98 19.93 o -5 5 1 289.29 435.06 14.07 o -4 5 1 1727.14 1540.67 54.86 o -3 5 1 875.21 746.07 17.78 o -2 5 1 7172.35 6683.12 169.63 o -1 5 1 58.10 100.48 4.06 o 0 5 1 5027.37 4571.62 109.28 o 1 5 1 4550.88 3926.43 75.64 o 2 5 1 1702.47 1311.55 28.24 o 3 5 1 190.37 212.45 22.11 o 4 5 1 47.04 8.48 9.38 o 5 5 1 8225.12 8369.04 275.32 o 6 5 1 39441.61 37983.74 1277.96 o 7 5 1 8507.58 8356.21 365.41 o 8 5 1 4908.60 4665.02 159.23 o 9 5 1 213.00 231.76 21.93 o 10 5 1 620.07 591.75 43.75 o 11 5 1 588.10 618.09 49.05 o 12 5 1 954.78 980.63 61.31 o 13 5 1 0.93 -36.83 36.83 o -13 6 1 204.41 167.94 64.48 o -12 6 1 693.45 623.86 38.98 o -11 6 1 859.21 813.92 38.51 o -10 6 1 4634.83 4718.29 137.30 o -9 6 1 2385.92 2540.80 74.00 o -8 6 1 607.20 640.97 36.53 o -7 6 1 684.98 601.17 22.88 o -6 6 1 20261.75 20438.36 611.21 o -5 6 1 1816.16 2412.74 71.97 o -4 6 1 7.44 29.19 6.75 o -3 6 1 364.12 511.59 18.43 o -2 6 1 56084.58 53029.32 1083.56 o -1 6 1 18395.57 17569.49 333.77 o 0 6 1 30344.26 29001.44 688.80 o 1 6 1 19769.41 18185.06 605.50 o 2 6 1 424.62 481.91 12.56 o 3 6 1 4730.37 4726.66 144.33 o 4 6 1 19917.17 19750.32 447.33 o 5 6 1 4296.00 3793.04 88.66 o 6 6 1 2200.37 2242.90 67.85 o 7 6 1 111.92 122.78 16.61 o 8 6 1 4708.40 4592.56 131.29 o 9 6 1 1952.10 2055.86 65.91 o 10 6 1 3304.67 3107.05 95.57 o 11 6 1 129.16 127.46 25.62 o 12 6 1 2622.75 2522.81 140.23 o 13 6 1 2165.45 2151.57 137.42 o -13 7 1 2513.83 2453.83 138.43 o -12 7 1 3100.90 2922.58 100.12 o -11 7 1 199.20 193.88 29.21 o -10 7 1 4.44 16.29 19.74 o -9 7 1 10802.86 10686.79 290.05 o -8 7 1 1015.67 1016.51 32.16 o -7 7 1 11077.98 10691.49 302.37 o -6 7 1 153.25 198.17 13.26 o -5 7 1 850.99 920.36 22.76 o -4 7 1 10320.41 11363.85 232.87 o -3 7 1 29902.85 31140.14 906.04 o -2 7 1 383.34 501.20 10.04 o -1 7 1 2336.17 2611.10 59.14 o 0 7 1 918.31 1088.48 28.12 o 1 7 1 33641.77 30342.91 665.15 o 2 7 1 20.00 22.96 4.07 o 3 7 1 33.71 36.43 9.43 o 4 7 1 5503.83 6059.90 162.30 o 5 7 1 8754.56 8233.35 186.63 o 6 7 1 130.24 149.44 17.86 o 7 7 1 19763.46 19574.40 735.40 o 8 7 1 110.44 137.60 25.09 o 9 7 1 46.54 38.30 18.85 o 10 7 1 97.67 64.66 21.48 o 11 7 1 610.44 545.83 52.57 o 12 7 1 4.62 29.32 30.63 o -13 8 1 85.06 74.76 40.95 o -12 8 1 23.70 -2.59 31.03 o -11 8 1 421.56 355.08 39.67 o -10 8 1 255.73 252.42 27.36 o -9 8 1 46.50 77.80 24.57 o -8 8 1 147.37 161.50 18.17 o -7 8 1 576.96 537.99 36.76 o -6 8 1 3374.75 3180.05 93.36 o -5 8 1 284.84 253.46 15.76 o -4 8 1 1881.95 2080.31 50.42 o -3 8 1 200.97 210.48 12.60 o -2 8 1 8545.36 7843.91 173.11 o -1 8 1 183.00 248.18 15.23 o 0 8 1 41043.92 41237.46 2038.84 o 1 8 1 2170.39 2452.79 46.71 o 2 8 1 1.72 47.37 28.25 o 3 8 1 5804.50 5990.73 142.37 o 4 8 1 5100.46 4581.00 97.90 o 5 8 1 21.78 -1.94 13.09 o 6 8 1 161.55 191.69 13.23 o 7 8 1 6.83 -13.26 13.34 o 8 8 1 4732.64 4924.06 135.65 o 9 8 1 117.80 177.51 23.25 o 10 8 1 1225.41 1143.71 48.06 o 11 8 1 313.82 280.98 30.49 o -12 9 1 3.76 -33.37 36.58 o -11 9 1 786.17 765.38 55.58 o -10 9 1 373.48 372.11 29.16 o -9 9 1 2495.67 2578.31 78.94 o -8 9 1 3629.02 3659.15 100.62 o -7 9 1 1606.82 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