#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014041.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_2014041_Fobs loop_ _publ_author_name 'Lu, Li-Ping' 'Feng, Si-Si' 'Zhang, Hong-Mei' 'Zhu, Miao-Li' _publ_section_title ; Bis(\m-1,10-phenanthrolin-2-olato-\k^3^N,N':O)dicopper(I)(Cu{---Cu}) monohydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m283 _journal_page_last m284 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.578 _cell_angle_gamma 90.000 _cell_length_a 30.3435 _cell_length_b 3.6676 _cell_length_c 19.1508 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file na1661Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZML5m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.90 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1110.40 359.80 19.87 o 6 0 0 9371.36 4752.27 134.52 o 12 0 0 1034.96 835.22 35.95 o 14 0 0 686.89 823.36 47.64 o 16 0 0 1366.79 1071.27 45.22 o 18 0 0 521.11 281.60 34.59 o 20 0 0 1009.76 1419.56 58.59 o 22 0 0 2492.36 1920.49 75.00 o 24 0 0 2539.66 3152.03 138.91 o 26 0 0 818.12 526.03 54.01 o 28 0 0 3423.73 3597.54 157.93 o 30 0 0 2843.52 2547.71 127.32 o 32 0 0 1705.30 1696.85 150.79 o 34 0 0 2576.48 2550.51 198.36 o 1 1 0 386.84 423.67 19.33 o 3 1 0 1602.46 1569.86 35.17 o 5 1 0 5250.75 6031.76 120.44 o 7 1 0 581.36 377.28 15.68 o 9 1 0 6810.54 7526.47 164.92 o 11 1 0 10303.08 10399.76 225.84 o 13 1 0 3329.37 3692.73 98.22 o 15 1 0 3027.27 2369.89 63.34 o 17 1 0 7243.08 7378.01 168.85 o 19 1 0 2971.64 2714.79 73.82 o 21 1 0 3149.15 3234.34 135.46 o 23 1 0 6518.19 6511.43 192.38 o 25 1 0 893.89 777.60 61.11 o 27 1 0 324.81 323.38 33.88 o 29 1 0 10.42 47.86 23.36 o 31 1 0 13.14 0.00 27.81 o 33 1 0 147.96 204.74 41.56 o 0 2 0 424.25 448.67 26.35 o 2 2 0 12.41 19.75 9.05 o 4 2 0 1290.91 1378.06 50.03 o 6 2 0 183.07 158.13 12.84 o 8 2 0 225.08 173.38 12.33 o 10 2 0 6938.62 7805.29 176.15 o 12 2 0 1342.94 1344.83 49.42 o 14 2 0 3.97 0.00 11.85 o 16 2 0 33.28 10.98 19.55 o 18 2 0 171.82 127.57 21.44 o 20 2 0 78.85 72.61 20.72 o 22 2 0 444.42 383.93 35.38 o 24 2 0 553.91 442.79 38.77 o 26 2 0 102.83 124.73 27.80 o 28 2 0 17.92 0.00 22.12 o 30 2 0 111.44 64.76 30.40 o 1 3 0 162.18 127.19 15.73 o 3 3 0 743.30 755.70 35.77 o 5 3 0 1085.13 991.33 72.09 o 7 3 0 1565.25 1544.77 69.47 o 9 3 0 1516.16 1723.76 63.90 o 11 3 0 3001.84 2974.93 95.16 o 13 3 0 3935.94 3944.22 118.83 o 15 3 0 1245.28 1268.84 58.18 o 17 3 0 659.90 719.35 46.07 o 19 3 0 744.59 766.70 54.97 o 21 3 0 187.68 212.44 32.16 o 23 3 0 317.69 306.50 38.28 o 25 3 0 669.07 602.81 59.58 o 0 4 0 701.51 778.94 101.77 o 2 4 0 550.89 478.64 113.33 o 4 4 0 546.60 563.43 61.05 o 6 4 0 615.94 687.89 58.86 o 8 4 0 427.04 494.31 54.99 o 10 4 0 293.15 297.62 36.34 o 12 4 0 133.48 95.19 28.97 o -33 1 1 1055.22 1187.96 74.14 o -31 1 1 930.93 894.15 68.04 o -29 1 1 1222.09 1184.50 103.48 o -27 1 1 122.46 110.35 24.70 o -25 1 1 1529.96 1459.37 61.57 o -23 1 1 7393.41 7295.76 194.89 o -21 1 1 2923.87 2855.68 89.19 o -19 1 1 2253.07 2068.81 73.87 o -17 1 1 865.60 768.87 37.35 o -15 1 1 5.21 0.00 8.24 o -13 1 1 62.83 86.57 13.74 o -11 1 1 1968.52 1681.07 44.95 o -9 1 1 1060.27 1141.02 50.73 o -7 1 1 945.28 677.49 21.34 o -5 1 1 18891.40 22746.58 436.91 o -3 1 1 5665.55 5517.41 110.02 o 3 1 1 165.88 177.83 9.16 o 5 1 1 7380.59 7023.15 139.57 o 7 1 1 6333.54 7054.56 140.73 o 9 1 1 10478.83 10214.69 221.20 o 11 1 1 24498.52 28717.14 604.48 o 13 1 1 4028.21 3364.28 82.83 o 15 1 1 860.44 761.26 30.14 o 17 1 1 250.60 214.77 19.15 o 19 1 1 2.21 0.00 13.14 o 21 1 1 18.76 8.17 14.55 o 23 1 1 1787.89 1722.09 84.70 o 25 1 1 1013.44 943.13 49.74 o 27 1 1 257.92 295.47 33.62 o 29 1 1 881.85 856.01 61.11 o 31 1 1 674.61 733.44 58.88 o -30 2 1 0.44 0.00 26.55 o -28 2 1 1.49 15.57 23.88 o -26 2 1 3.48 0.00 20.52 o -24 2 1 426.22 367.93 35.62 o -22 2 1 1442.41 1521.70 68.17 o -20 2 1 2280.34 2145.99 98.98 o -18 2 1 3503.47 3584.67 107.34 o -16 2 1 2530.92 2318.33 75.83 o -14 2 1 5764.40 5730.15 174.61 o -12 2 1 20186.60 20402.56 489.93 o -10 2 1 17313.44 18534.28 445.15 o -8 2 1 6803.91 6748.18 139.31 o -6 2 1 6910.50 6857.72 140.94 o -4 2 1 4464.17 4448.45 95.09 o -2 2 1 1100.16 965.51 31.07 o 0 2 1 224.47 281.95 23.84 o 2 2 1 12.77 15.87 7.30 o 4 2 1 136.64 182.16 12.93 o 6 2 1 29.13 17.10 8.39 o 8 2 1 2861.72 2825.64 64.68 o 10 2 1 5843.78 5985.78 138.97 o 12 2 1 6722.15 7004.77 208.09 o 14 2 1 4084.93 3647.09 119.95 o 16 2 1 4403.43 4374.63 150.80 o 18 2 1 4627.72 4382.81 126.54 o 20 2 1 2395.86 2452.57 83.59 o 22 2 1 3897.27 3997.54 122.38 o 24 2 1 4783.67 4862.58 170.01 o 26 2 1 483.11 448.61 41.62 o 28 2 1 9.66 20.46 24.95 o 30 2 1 149.21 134.87 41.57 o -25 3 1 280.85 291.40 40.54 o -23 3 1 135.63 149.39 31.37 o -21 3 1 66.96 30.44 23.17 o -19 3 1 90.19 85.36 25.15 o -17 3 1 508.01 521.74 41.97 o -15 3 1 218.19 223.73 28.12 o -13 3 1 179.54 145.26 24.67 o -11 3 1 2.67 2.82 15.94 o -9 3 1 4.72 2.68 15.51 o -7 3 1 366.84 311.43 28.74 o -5 3 1 751.78 699.12 58.37 o -3 3 1 654.23 536.49 33.24 o -1 3 1 427.39 487.22 30.36 o 1 3 1 861.13 807.96 31.31 o 3 3 1 879.07 942.81 43.39 o 5 3 1 399.48 332.79 33.30 o 7 3 1 387.63 377.44 30.21 o 9 3 1 93.95 98.98 20.54 o 11 3 1 463.46 480.52 35.58 o 13 3 1 1022.14 957.37 49.24 o 15 3 1 0.84 0.00 18.35 o 17 3 1 94.41 81.29 28.75 o 19 3 1 0.69 0.00 20.54 o 21 3 1 32.18 13.52 23.45 o 23 3 1 6.86 0.94 25.29 o -14 4 1 85.36 98.08 28.95 o -12 4 1 53.99 84.34 27.61 o -10 4 1 77.56 67.35 26.94 o -8 4 1 248.06 162.12 35.27 o -6 4 1 497.81 466.75 46.59 o -4 4 1 36.06 7.36 45.39 o -2 4 1 210.07 114.48 42.42 o 0 4 1 3.47 24.40 32.43 o 2 4 1 166.00 113.37 41.07 o 4 4 1 0.51 0.00 25.51 o 6 4 1 0.10 0.00 23.19 o 8 4 1 6.48 16.06 27.59 o 10 4 1 29.81 25.23 38.61 o 12 4 1 391.70 401.55 41.99 o -34 0 2 936.46 992.12 124.88 o -32 0 2 612.67 593.63 97.32 o -30 0 2 1675.83 1949.23 106.74 o -28 0 2 399.18 322.71 44.57 o -26 0 2 126.11 172.28 35.95 o -24 0 2 18814.34 17965.05 617.01 o -22 0 2 24841.09 29186.65 805.29 o -20 0 2 6150.51 4572.33 143.35 o -18 0 2 9640.81 13319.75 375.91 o -16 0 2 7156.22 4820.60 145.62 o -14 0 2 1030.17 2603.32 83.74 o -12 0 2 514.23 260.42 18.64 o -10 0 2 892.80 491.58 47.06 o -8 0 2 355.74 369.19 19.67 o 0 0 2 117583.54 102724.65 3445.67 o 2 0 2 40265.13 75913.00 2042.80 o 4 0 2 21153.44 9968.43 486.58 o 10 0 2 45521.97 63429.58 1712.13 o 12 0 2 24863.88 21791.90 598.76 o 14 0 2 2697.11 3032.54 98.32 o 16 0 2 6129.51 5409.99 163.76 o 18 0 2 3562.54 3578.65 116.92 o 20 0 2 665.30 725.41 41.28 o 22 0 2 301.56 267.33 38.95 o 24 0 2 16.39 16.77 27.23 o 26 0 2 474.79 601.29 57.36 o 28 0 2 1423.13 1120.97 78.74 o 30 0 2 1086.66 1260.07 87.73 o 32 0 2 1478.94 1431.81 96.87 o -33 1 2 539.97 540.16 54.01 o -31 1 2 156.77 247.55 40.39 o -29 1 2 409.93 387.07 37.06 o -27 1 2 890.51 903.35 52.36 o -25 1 2 45.36 79.56 22.05 o -23 1 2 1662.85 1485.42 60.03 o -21 1 2 1399.04 1455.48 55.93 o -19 1 2 2198.92 2185.77 61.84 o -17 1 2 3976.19 3822.92 94.29 o -15 1 2 4064.15 3983.06 95.97 o -13 1 2 5435.11 5032.03 115.76 o -11 1 2 4391.07 4106.36 94.89 o -9 1 2 518.71 314.64 14.64 o -7 1 2 7284.00 8328.23 180.77 o -5 1 2 212.83 158.17 10.21 o -3 1 2 525.78 746.76 19.95 o -1 1 2 64941.67 79451.69 1646.31 o 3 1 2 259.30 221.31 11.87 o 5 1 2 268.63 135.48 12.01 o 7 1 2 24.25 48.32 13.03 o 9 1 2 6986.66 6736.31 345.22 o 13 1 2 6081.54 5328.01 165.56 o 15 1 2 1130.56 1096.18 37.59 o 17 1 2 1683.98 1428.01 46.00 o 19 1 2 2152.34 2466.19 106.99 o 21 1 2 1922.37 1758.29 57.37 o 23 1 2 1961.10 1996.29 71.37 o 25 1 2 713.72 630.09 41.93 o 27 1 2 330.26 310.87 34.48 o 29 1 2 562.92 587.57 60.08 o 31 1 2 152.39 175.99 39.45 o -30 2 2 110.46 88.15 30.94 o -28 2 2 439.29 422.97 42.14 o -26 2 2 199.47 182.47 30.59 o -24 2 2 74.75 75.13 23.86 o -22 2 2 1.16 0.00 18.29 o -20 2 2 37.64 40.19 18.77 o -18 2 2 0.94 12.91 15.50 o -16 2 2 593.80 563.33 48.63 o -14 2 2 821.84 1073.50 45.29 o -12 2 2 1134.63 1199.17 47.36 o -10 2 2 689.02 634.66 31.88 o -8 2 2 13.96 12.42 7.37 o -6 2 2 0.55 0.00 6.74 o -4 2 2 3.47 0.00 7.10 o -2 2 2 260.75 308.77 16.27 o 0 2 2 2589.46 2721.46 68.52 o 2 2 2 532.48 541.28 20.81 o 4 2 2 64.00 43.57 10.03 o 6 2 2 1515.71 1624.19 61.54 o 8 2 2 1210.97 1129.00 37.17 o 10 2 2 1464.89 1357.73 42.90 o 12 2 2 753.83 668.56 41.97 o 14 2 2 433.56 319.11 28.96 o 16 2 2 301.55 362.86 56.69 o 18 2 2 2.16 0.00 18.42 o 20 2 2 0.72 0.00 16.92 o 22 2 2 690.36 654.96 43.29 o 24 2 2 466.95 546.76 42.72 o 26 2 2 513.19 425.72 41.18 o 28 2 2 227.91 154.72 39.74 o -25 3 2 10.42 23.91 29.61 o -23 3 2 51.78 55.74 32.21 o -21 3 2 172.95 187.80 32.63 o -19 3 2 343.25 412.81 40.02 o -17 3 2 440.53 445.74 37.82 o -15 3 2 528.72 520.33 38.13 o -13 3 2 2226.32 2035.05 73.88 o -11 3 2 7044.17 6763.02 182.38 o -9 3 2 5774.07 5626.96 155.13 o -7 3 2 2589.40 2532.34 82.37 o -5 3 2 2559.24 2616.67 96.09 o -3 3 2 682.06 623.99 37.53 o -1 3 2 99.34 102.44 16.40 o 1 3 2 721.77 733.02 29.65 o 3 3 2 967.68 1006.38 39.29 o 5 3 2 340.32 317.92 34.95 o 7 3 2 22.35 24.14 15.76 o 9 3 2 17.57 33.93 16.59 o 11 3 2 156.54 146.44 22.65 o 13 3 2 1329.07 1236.74 55.83 o 15 3 2 801.21 668.36 48.05 o 17 3 2 948.45 943.29 52.07 o 19 3 2 1228.88 1338.69 64.23 o 21 3 2 528.66 636.30 57.34 o 23 3 2 1380.98 1211.94 78.24 o -14 4 2 85.97 59.56 44.41 o -12 4 2 34.72 0.00 23.69 o -10 4 2 10.17 22.71 24.49 o -8 4 2 9.31 0.00 20.86 o -6 4 2 290.39 290.41 39.07 o -4 4 2 196.72 250.25 45.87 o -2 4 2 4.86 26.77 34.06 o 0 4 2 198.01 126.76 104.31 o 2 4 2 922.05 815.41 73.33 o 4 4 2 901.06 1019.09 66.51 o 6 4 2 1327.57 1192.79 81.91 o 8 4 2 728.86 722.49 57.43 o 10 4 2 358.81 475.33 49.68 o 12 4 2 1010.31 1002.10 58.64 o -33 1 3 349.50 390.18 48.42 o -31 1 3 364.02 331.56 44.14 o -29 1 3 1629.01 1535.68 66.24 o -27 1 3 380.14 365.39 36.38 o -25 1 3 1166.18 1020.06 50.30 o -23 1 3 7993.17 8191.14 214.87 o -21 1 3 4965.37 4543.82 128.22 o -19 1 3 5483.15 5255.10 142.27 o -17 1 3 4533.07 4456.15 106.98 o -15 1 3 1171.84 1032.67 28.90 o -13 1 3 8719.84 9503.34 189.18 o -11 1 3 4172.33 4327.07 90.00 o -9 1 3 460.60 407.88 29.77 o -7 1 3 723.89 766.07 23.94 o -5 1 3 92.37 111.67 9.26 o -3 1 3 3367.16 3837.46 78.53 o -1 1 3 23290.28 29417.16 563.44 o 3 1 3 6498.53 6713.66 134.28 o 5 1 3 7406.18 8397.78 166.62 o 7 1 3 7045.90 6312.92 128.24 o 9 1 3 10452.57 11661.63 230.54 o 11 1 3 21228.28 23100.67 448.55 o 13 1 3 7585.30 8220.93 167.66 o 15 1 3 5071.94 4428.92 121.72 o 17 1 3 4649.34 5015.94 157.34 o 19 1 3 967.56 883.97 75.24 o 21 1 3 324.37 382.61 37.50 o 23 1 3 111.91 164.83 22.90 o 25 1 3 269.58 272.58 39.14 o 27 1 3 4.55 12.75 22.15 o 29 1 3 312.36 295.29 43.15 o 31 1 3 201.82 273.32 56.87 o -30 2 3 540.54 542.71 66.49 o -28 2 3 342.01 355.91 45.82 o -26 2 3 75.80 53.61 25.31 o -24 2 3 1.01 0.00 18.98 o -22 2 3 18.38 12.58 19.25 o -20 2 3 118.23 123.75 33.96 o -18 2 3 313.27 294.75 27.84 o -16 2 3 723.01 833.64 67.10 o -14 2 3 3380.70 2984.77 90.17 o -12 2 3 11733.68 12341.11 304.37 o -10 2 3 12468.48 12459.55 272.87 o -8 2 3 7289.52 7520.33 170.18 o -6 2 3 11417.68 11470.75 228.67 o -4 2 3 10391.44 10596.31 211.72 o -2 2 3 10147.90 10529.17 229.30 o 0 2 3 32182.23 36047.46 694.15 o 2 2 3 9269.62 9979.40 219.67 o 4 2 3 31.48 18.53 9.90 o 6 2 3 206.01 194.17 15.45 o 8 2 3 39.95 26.26 11.52 o 10 2 3 142.40 116.25 18.94 o 12 2 3 176.99 145.12 25.48 o 14 2 3 633.77 725.60 46.97 o 16 2 3 1454.13 1539.52 71.93 o 18 2 3 2675.80 2939.21 111.56 o 20 2 3 1185.61 1286.11 69.16 o 22 2 3 1500.54 1642.10 99.60 o 24 2 3 4560.43 4255.23 154.12 o 26 2 3 1929.73 1836.34 107.41 o 28 2 3 584.76 618.59 84.89 o -25 3 3 100.31 87.46 31.72 o -23 3 3 138.42 145.94 30.42 o -21 3 3 331.79 295.35 43.02 o -19 3 3 201.28 214.11 44.91 o -17 3 3 163.00 160.21 26.21 o -15 3 3 56.42 59.58 21.25 o -13 3 3 97.14 84.16 22.10 o -11 3 3 1420.50 1367.19 57.37 o -9 3 3 466.09 476.78 33.92 o -7 3 3 277.22 294.08 27.55 o -5 3 3 195.14 205.58 29.83 o -3 3 3 16.91 17.96 13.09 o -1 3 3 1.65 8.27 16.35 o 1 3 3 1244.05 1270.90 48.27 o 3 3 3 1256.62 1404.73 85.39 o 5 3 3 281.65 313.54 40.69 o 7 3 3 1075.03 1027.33 53.99 o 9 3 3 932.68 1078.29 56.23 o 11 3 3 274.30 268.67 28.24 o 13 3 3 164.26 160.47 25.13 o 15 3 3 27.12 34.07 21.32 o 17 3 3 91.39 124.87 29.58 o 19 3 3 23.64 33.49 26.79 o 21 3 3 32.65 10.62 29.07 o 23 3 3 359.11 363.31 49.45 o -14 4 3 26.85 43.53 26.89 o -12 4 3 129.92 135.61 29.73 o -10 4 3 386.32 409.32 39.66 o -8 4 3 129.39 149.23 29.01 o -6 4 3 174.83 166.96 32.59 o -4 4 3 232.34 233.69 56.48 o -2 4 3 19.78 38.32 37.33 o 0 4 3 91.24 113.84 53.94 o 2 4 3 89.20 116.58 45.65 o 4 4 3 94.66 63.28 31.71 o 6 4 3 176.79 118.09 36.41 o 8 4 3 0.17 0.00 25.81 o 10 4 3 0.58 5.76 33.38 o -34 0 4 59.22 15.23 59.38 o -32 0 4 80.49 163.44 60.21 o -30 0 4 775.66 537.77 88.51 o -28 0 4 78.45 119.70 34.93 o -26 0 4 91.06 184.43 42.65 o -24 0 4 11166.96 12421.80 357.94 o -22 0 4 23959.62 22167.37 617.00 o -20 0 4 14406.27 17204.41 481.58 o -18 0 4 24631.76 20790.35 575.59 o -16 0 4 12570.48 17138.76 475.43 o -14 0 4 9438.73 5155.04 152.03 o -12 0 4 15145.04 23385.87 639.06 o -8 0 4 1546.06 3835.28 129.57 o -6 0 4 4434.87 4000.03 115.67 o -4 0 4 15461.02 20317.14 552.77 o 4 0 4 5267.35 14090.11 385.26 o 8 0 4 10454.41 18528.07 508.42 o 10 0 4 68926.75 65716.98 1776.02 o 16 0 4 7952.35 8753.14 317.35 o 18 0 4 5201.88 5069.94 158.87 o 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