#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:53:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180808 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013948.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_2013948_Fobs loop_ _publ_author_name 'Bivi\'an-Castro, Egla Y.' 'Bern\`es, Sylvain' 'Escalante, Jaime' 'Mendoza-D\'iaz, Guillermo' _publ_section_title ; Chloro(histamine)(1,10-phenanthroline)copper(II) chloride monohydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m205 _journal_page_last m207 _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 111.621 _cell_angle_gamma 90.000 _cell_length_a 18.2744 _cell_length_b 12.6490 _cell_length_c 17.7595 _exptl_crystal_F_000 1816.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file fa1052Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ee102az in C2/c LAST... corr con E, Mu*R=0.7' _shelx_refln_list_code 4 _shelx_f_calc_maximum 478.95 _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 2 0 0 220232.48 228287.14 4035.87 o 4 0 0 52575.35 52639.99 824.99 o 6 0 0 63571.25 62283.96 537.05 o 8 0 0 16125.51 14203.53 488.07 o 12 0 0 7428.67 7179.54 251.05 o 14 0 0 16172.95 16141.00 296.92 o 16 0 0 3516.45 3486.93 108.90 o 18 0 0 20.91 20.53 43.11 o 20 0 0 713.09 850.08 67.76 o 22 0 0 474.48 454.00 42.81 o 1 1 0 2659.04 2879.08 46.68 o 3 1 0 148.38 120.92 5.70 o 5 1 0 2626.52 2785.47 51.90 o 7 1 0 739.82 727.37 14.93 o 9 1 0 231.69 228.22 17.45 o 11 1 0 12038.51 11676.77 241.94 o 13 1 0 7628.95 7660.30 394.02 o 15 1 0 5.56 -14.52 14.52 o 17 1 0 82.54 77.23 28.06 o 19 1 0 1080.92 1124.92 53.73 o 21 1 0 1232.68 1209.02 45.20 o 0 2 0 106277.52 102742.22 761.21 o 2 2 0 52360.85 55394.39 413.50 o 4 2 0 4407.98 3962.92 130.30 o 6 2 0 429.18 331.43 16.43 o 8 2 0 9004.84 8289.09 270.00 o 10 2 0 23305.03 21387.50 492.67 o 12 2 0 9604.07 10297.10 294.44 o 14 2 0 1807.07 1787.00 63.67 o 16 2 0 3938.58 3809.87 113.02 o 18 2 0 2884.93 2818.51 96.55 o 20 2 0 244.95 237.59 28.40 o 1 3 0 67386.27 71076.61 576.20 o 3 3 0 16326.38 18128.95 438.26 o 5 3 0 8701.04 10224.62 234.86 o 7 3 0 1367.35 1484.32 46.48 o 9 3 0 7254.09 7742.36 308.79 o 11 3 0 2366.78 2311.40 84.24 o 13 3 0 784.44 856.30 41.07 o 15 3 0 1047.45 1139.73 45.18 o 17 3 0 570.65 505.11 55.44 o 19 3 0 5.71 10.27 39.01 o 21 3 0 361.06 490.56 45.30 o 0 4 0 60010.05 57774.93 781.26 o 2 4 0 22577.79 22141.45 348.09 o 4 4 0 2673.91 2651.29 79.96 o 6 4 0 2961.50 2653.06 76.95 o 8 4 0 3804.36 3751.85 182.99 o 10 4 0 6145.10 6445.07 257.14 o 12 4 0 5994.70 6321.81 213.88 o 14 4 0 1865.24 1891.74 65.73 o 16 4 0 1680.85 1569.12 73.94 o 18 4 0 1690.32 1612.20 80.10 o 20 4 0 276.74 250.35 40.57 o 1 5 0 92.98 118.58 17.45 o 3 5 0 5.38 17.38 14.37 o 5 5 0 696.91 681.39 22.47 o 7 5 0 26.65 16.75 14.37 o 9 5 0 271.11 293.61 30.80 o 11 5 0 702.36 710.50 36.96 o 13 5 0 613.22 667.34 47.23 o 15 5 0 348.08 287.45 30.80 o 17 5 0 3.54 -8.21 30.80 o 19 5 0 618.27 621.15 60.73 o 21 5 0 21.20 43.63 28.60 o 0 6 0 16828.77 16751.96 519.23 o 2 6 0 1342.84 1307.19 42.39 o 4 6 0 278.20 232.23 66.73 o 6 6 0 9735.25 9482.02 490.36 o 8 6 0 6247.19 6372.24 581.17 o 10 6 0 701.34 763.89 39.02 o 12 6 0 681.90 657.09 39.01 o 14 6 0 1729.87 1714.99 55.45 o 16 6 0 174.85 162.20 49.27 o 18 6 0 74.68 43.11 39.01 o 20 6 0 159.15 111.55 34.75 o 1 7 0 13.04 -3.67 13.73 o 3 7 0 62.05 37.06 13.73 o 5 7 0 2110.92 2076.58 55.92 o 7 7 0 3142.34 3485.25 88.94 o 9 7 0 903.79 940.54 45.18 o 11 7 0 1040.45 1127.42 45.18 o 13 7 0 279.07 246.38 28.74 o 15 7 0 4.05 -6.16 34.90 o 17 7 0 2.00 2.05 34.90 o 19 7 0 228.83 258.69 39.42 o 0 8 0 12918.75 13300.85 412.43 o 2 8 0 420.08 442.88 24.55 o 4 8 0 743.03 750.05 33.88 o 6 8 0 953.79 937.89 30.49 o 8 8 0 501.26 611.89 41.07 o 10 8 0 7.94 18.48 20.53 o 12 8 0 118.37 106.76 24.64 o 14 8 0 50.11 28.74 45.17 o 16 8 0 782.44 940.44 73.92 o 18 8 0 252.59 216.75 68.78 o 1 9 0 0.25 -16.65 16.65 o 3 9 0 79.79 113.26 17.42 o 5 9 0 170.67 104.45 26.69 o 7 9 0 114.44 147.65 20.53 o 9 9 0 2002.87 1939.04 67.78 o 11 9 0 1577.89 1630.71 53.40 o 13 9 0 221.75 297.70 49.28 o 15 9 0 39.07 2.05 45.17 o 17 9 0 557.61 467.78 64.68 o 0 10 0 217.12 178.63 24.64 o 2 10 0 1654.55 1611.21 65.73 o 4 10 0 417.96 357.33 23.92 o 6 10 0 395.48 386.49 47.22 o 8 10 0 1046.98 1096.60 49.29 o 10 10 0 3352.13 3414.77 106.84 o 12 10 0 103.36 110.87 39.01 o 14 10 0 8.73 32.85 39.01 o 16 10 0 75.15 155.77 61.59 o 1 11 0 2568.57 2618.21 61.73 o 3 11 0 1146.19 1243.22 35.56 o 5 11 0 1398.24 1369.32 37.01 o 7 11 0 22.74 10.27 15.97 o 9 11 0 1504.85 1415.02 75.99 o 11 11 0 858.92 776.19 67.76 o 13 11 0 231.35 137.56 45.17 o 15 11 0 157.30 133.30 38.45 o 0 12 0 654.79 685.82 39.01 o 2 12 0 987.19 955.21 47.23 o 4 12 0 335.90 302.14 24.64 o 6 12 0 477.50 471.76 37.66 o 8 12 0 2221.79 2288.18 88.32 o 10 12 0 832.87 932.24 78.03 o 12 12 0 104.44 164.25 41.06 o 14 12 0 3.39 -23.66 23.66 o 1 13 0 9.76 25.24 59.54 o 3 13 0 1.59 4.24 21.63 o 5 13 0 141.86 117.52 30.38 o 7 13 0 341.29 219.00 41.06 o 9 13 0 3.46 26.69 39.01 o 11 13 0 376.93 375.96 90.34 o 13 13 0 195.89 228.66 48.25 o 0 14 0 3960.68 3957.41 123.28 o 2 14 0 1496.48 1513.99 63.85 o 4 14 0 203.29 191.64 35.37 o 6 14 0 486.75 520.79 74.94 o 8 14 0 908.69 910.91 51.31 o 10 14 0 417.65 462.10 45.58 o 1 15 0 3.21 18.04 19.67 o 3 15 0 0.87 -1.94 34.90 o 5 15 0 3.50 -26.83 26.83 o 7 15 0 0.23 12.32 31.54 o 9 15 0 11.51 15.28 53.38 o 0 16 0 312.65 357.25 57.49 o 2 16 0 309.10 281.08 40.45 o 4 16 0 223.45 266.19 38.45 o -21 1 1 52.78 80.31 26.67 o -19 1 1 3.59 29.29 29.77 o -17 1 1 137.66 202.92 28.74 o -15 1 1 659.05 677.56 30.08 o -13 1 1 1042.04 1087.11 62.64 o -11 1 1 1144.68 1104.24 31.00 o -9 1 1 1139.51 1483.16 65.73 o -7 1 1 17692.14 17956.64 224.93 o -5 1 1 2187.85 1890.06 37.50 o -3 1 1 582.15 759.17 15.59 o -1 1 1 728.38 654.42 13.06 o 1 1 1 729.48 1190.36 22.86 o 3 1 1 7230.67 7791.73 143.52 o 5 1 1 478.65 344.46 8.87 o 7 1 1 24764.41 25313.92 278.63 o 9 1 1 2438.43 2629.40 79.10 o 11 1 1 1278.46 1395.17 41.22 o 13 1 1 1619.48 1601.25 39.45 o 15 1 1 2125.44 2122.22 53.81 o 17 1 1 6.52 -12.32 24.68 o 19 1 1 22.14 38.31 31.84 o 21 1 1 96.31 92.24 21.58 o -22 2 1 24.23 -16.64 27.47 o -20 2 1 19.98 78.02 39.01 o -18 2 1 88.62 45.17 36.96 o -16 2 1 215.44 219.69 28.74 o -14 2 1 1840.13 1902.06 69.84 o -12 2 1 514.14 445.58 32.85 o -10 2 1 6589.68 7046.59 290.18 o -8 2 1 494.46 445.05 18.11 o -6 2 1 32434.36 32649.75 413.23 o -4 2 1 2187.48 2516.22 70.52 o -2 2 1 14382.75 13171.89 224.17 o 0 2 1 25569.17 23565.09 254.58 o 2 2 1 9135.73 10381.84 185.93 o 4 2 1 7794.14 8191.23 188.91 o 6 2 1 1720.51 1641.90 52.25 o 8 2 1 4577.55 4315.94 327.05 o 10 2 1 1665.35 1783.06 67.79 o 12 2 1 7.87 -10.27 18.48 o 14 2 1 928.18 905.61 43.12 o 16 2 1 942.59 887.11 39.02 o 18 2 1 41.03 6.16 43.11 o 20 2 1 84.34 67.75 31.94 o -21 3 1 27.07 27.63 25.37 o -19 3 1 90.82 98.55 43.11 o -17 3 1 26.29 55.43 43.11 o -15 3 1 109.61 94.44 24.64 o -13 3 1 2265.75 2226.92 76.01 o -11 3 1 6520.29 6412.88 255.12 o -9 3 1 937.33 1146.01 51.34 o -7 3 1 27.29 18.48 17.45 o -5 3 1 893.00 976.85 27.48 o -3 3 1 229.32 129.49 10.16 o -1 3 1 4808.56 5348.82 145.04 o 1 3 1 12078.71 12076.69 222.80 o 3 3 1 8492.97 8845.63 482.14 o 5 3 1 32194.62 32523.88 870.77 o 7 3 1 19496.17 19935.23 708.04 o 9 3 1 7012.46 6919.71 306.67 o 11 3 1 319.23 307.99 28.75 o 13 3 1 299.78 344.94 28.74 o 15 3 1 4331.92 4130.89 125.37 o 17 3 1 2087.78 1871.17 82.16 o 19 3 1 133.48 129.34 45.17 o 21 3 1 213.93 204.04 37.66 o -20 4 1 6.79 -1.09 24.55 o -18 4 1 1316.14 1203.41 69.82 o -16 4 1 9681.89 9617.44 176.96 o -14 4 1 4219.19 4572.98 154.15 o -12 4 1 441.67 492.79 39.01 o -10 4 1 5818.36 5765.87 253.02 o -8 4 1 7546.78 7082.48 225.55 o -6 4 1 6005.69 5683.98 351.02 o -4 4 1 9421.72 8631.13 334.33 o -2 4 1 655.04 626.97 29.78 o 0 4 1 1414.75 1709.68 132.55 o 2 4 1 60.59 44.48 16.42 o 4 4 1 29177.96 29091.60 430.94 o 6 4 1 9026.61 9188.39 271.03 o 8 4 1 6376.41 6566.42 212.31 o 10 4 1 89.72 114.97 24.64 o 12 4 1 5348.09 5933.86 193.27 o 14 4 1 764.11 667.36 36.96 o 16 4 1 6.39 10.27 32.85 o 18 4 1 7.50 36.95 34.90 o 20 4 1 11.96 -14.37 26.59 o -21 5 1 190.98 176.51 69.81 o -19 5 1 42.04 63.64 39.01 o -17 5 1 0.25 36.95 34.90 o -15 5 1 10.75 -12.32 20.53 o -13 5 1 1489.14 1560.92 57.51 o -11 5 1 4099.54 4257.00 189.11 o -9 5 1 82.95 86.23 22.58 o -7 5 1 40.81 16.42 13.07 o -5 5 1 15876.93 16062.40 563.40 o -3 5 1 27506.88 27150.47 428.96 o -1 5 1 5828.76 5808.31 199.36 o 1 5 1 417.87 530.25 18.11 o 3 5 1 6156.49 6252.44 219.13 o 5 5 1 10426.22 9550.42 272.65 o 7 5 1 2950.04 2946.06 87.16 o 9 5 1 8234.30 7980.63 284.07 o 11 5 1 3496.54 3547.05 166.46 o 13 5 1 1475.77 1540.35 51.35 o 15 5 1 5969.93 6044.18 125.41 o 17 5 1 3454.90 3523.51 108.89 o 19 5 1 341.07 342.33 37.00 o -20 6 1 504.18 585.73 44.38 o -18 6 1 1007.58 1240.29 73.92 o -16 6 1 2102.25 2181.33 84.21 o -14 6 1 6254.76 6550.83 156.27 o -12 6 1 1846.57 1918.48 76.00 o -10 6 1 263.60 246.38 26.69 o -8 6 1 5705.66 5442.37 326.02 o -6 6 1 28841.81 27929.36 786.43 o -4 6 1 12214.05 12351.28 433.31 o -2 6 1 8631.57 8891.61 271.54 o 0 6 1 7262.63 7286.68 198.45 o 2 6 1 11583.63 11096.06 700.49 o 4 6 1 16995.70 16545.45 496.05 o 6 6 1 10500.52 10405.46 260.78 o 8 6 1 1072.49 1093.86 53.40 o 10 6 1 127.97 176.57 26.69 o 12 6 1 1752.82 1815.70 61.62 o 14 6 1 2702.84 2672.68 94.50 o 16 6 1 6.17 59.54 36.95 o 18 6 1 371.48 365.47 61.60 o 20 6 1 29.72 9.03 28.60 o -19 7 1 8.57 7.16 29.73 o -17 7 1 543.64 562.59 65.70 o -15 7 1 1352.90 1365.68 71.88 o -13 7 1 4006.55 3904.55 135.63 o -11 7 1 106.57 98.55 30.80 o -9 7 1 5.66 2.05 22.58 o -7 7 1 6255.56 6424.20 322.98 o -5 7 1 7552.21 7185.36 214.69 o -3 7 1 5947.54 6137.67 169.39 o -1 7 1 17176.84 15982.78 352.15 o 1 7 1 12598.37 12716.48 404.34 o 3 7 1 106.27 80.89 13.73 o 5 7 1 9661.08 9405.63 242.50 o 7 7 1 29253.63 28080.14 371.32 o 9 7 1 1870.23 1959.63 73.95 o 11 7 1 38.36 32.85 22.58 o 13 7 1 3988.94 4099.63 119.19 o 15 7 1 4700.92 4621.96 119.20 o 17 7 1 1285.89 1236.25 80.09 o 19 7 1 302.27 288.95 70.83 o -18 8 1 1226.84 1301.65 90.36 o -16 8 1 1162.54 1283.46 75.98 o -14 8 1 3459.76 3809.26 108.89 o -12 8 1 5164.26 5488.42 148.00 o -10 8 1 179.41 145.77 32.85 o -8 8 1 303.56 320.30 34.90 o -6 8 1 13632.86 13450.32 256.12 o -4 8 1 16470.22 16485.93 311.58 o -2 8 1 517.75 563.79 37.99 o 0 8 1 324.56 303.22 20.17 o 2 8 1 22376.26 21812.33 366.32 o 4 8 1 14374.59 14331.88 274.90 o 6 8 1 1557.53 1506.62 43.57 o 8 8 1 3003.30 3035.41 250.68 o 10 8 1 1346.45 1371.90 49.29 o 12 8 1 614.96 712.51 36.96 o 14 8 1 662.07 634.48 65.71 o 16 8 1 10.72 8.21 45.17 o 18 8 1 32.93 6.78 31.09 o -17 9 1 83.36 118.38 54.41 o -15 9 1 134.01 59.54 45.17 o -13 9 1 351.16 334.67 53.38 o -11 9 1 452.58 435.29 32.85 o -9 9 1 184.03 248.43 28.74 o -7 9 1 62.51 27.20 15.84 o -5 9 1 2826.84 2908.92 67.10 o -3 9 1 8213.64 8206.42 202.98 o -1 9 1 11849.54 12308.82 298.77 o 1 9 1 4814.20 5355.90 168.48 o 3 9 1 1866.71 1909.44 57.52 o 5 9 1 3378.36 3258.90 82.79 o 7 9 1 2433.30 2618.39 64.34 o 9 9 1 1865.05 1856.80 71.89 o 11 9 1 2446.94 2608.83 92.44 o 13 9 1 1756.24 1702.61 92.42 o 15 9 1 2089.11 2006.66 98.59 o 17 9 1 1144.37 1406.50 65.71 o -16 10 1 2067.18 2107.46 70.86 o -14 10 1 1783.83 1862.79 90.37 o -12 10 1 123.86 137.56 45.17 o -10 10 1 4830.88 4758.11 125.38 o -8 10 1 9071.36 9220.18 203.70 o -6 10 1 1287.06 1393.96 44.16 o -4 10 1 1807.21 1627.44 44.28 o -2 10 1 3875.34 3882.14 124.96 o 0 10 1 623.29 668.37 28.29 o 2 10 1 226.82 212.03 33.88 o 4 10 1 2822.93 2841.80 91.43 o 6 10 1 1440.25 1508.02 38.46 o 8 10 1 668.72 605.74 36.96 o 10 10 1 289.23 195.05 41.06 o 12 10 1 710.25 611.90 59.55 o 14 10 1 323.74 375.73 49.28 o 16 10 1 0.24 -14.63 26.41 o -15 11 1 1.13 35.16 27.62 o -13 11 1 114.32 55.43 59.54 o -11 11 1 2453.82 2275.96 92.44 o -9 11 1 1013.96 926.13 67.77 o -7 11 1 9.50 16.35 17.70 o -5 11 1 734.61 683.08 28.93 o -3 11 1 1835.13 1792.18 62.65 o -1 11 1 1504.87 1469.29 38.46 o 1 11 1 1018.17 1105.49 35.94 o 3 11 1 1914.15 1982.76 123.24 o 5 11 1 2150.96 2081.19 98.60 o 7 11 1 605.11 600.07 59.55 o 9 11 1 589.34 634.47 67.76 o 11 11 1 918.87 940.47 67.76 o 13 11 1 674.93 550.29 65.71 o 15 11 1 314.57 262.61 41.36 o -14 12 1 178.58 204.18 32.64 o -12 12 1 755.22 839.82 75.97 o -10 12 1 859.60 856.27 67.76 o -8 12 1 1106.37 1045.25 67.77 o -6 12 1 1136.19 1084.48 79.06 o -4 12 1 1134.66 1112.95 47.23 o -2 12 1 1243.99 1250.19 36.97 o 0 12 1 680.55 629.82 28.29 o 2 12 1 838.58 799.37 65.71 o 4 12 1 545.59 479.50 24.68 o 6 12 1 73.51 44.48 30.80 o 8 12 1 209.29 301.81 47.22 o 10 12 1 79.48 69.80 59.54 o 12 12 1 3.44 -31.84 31.84 o 14 12 1 145.16 107.81 35.55 o -13 13 1 113.58 63.51 33.91 o -11 13 1 21.82 22.88 30.80 o -9 13 1 76.76 -4.11 45.17 o -7 13 1 850.33 690.20 49.30 o -5 13 1 27.88 27.72 26.13 o -3 13 1 19.76 58.73 23.92 o -1 13 1 677.68 607.89 49.28 o 1 13 1 1257.40 1356.51 54.27 o 3 13 1 201.12 181.71 29.73 o 5 13 1 362.48 321.68 59.54 o 7 13 1 877.44 811.57 56.68 o 9 13 1 67.46 67.75 41.06 o 11 13 1 20.75 16.27 27.62 o 13 13 1 224.97 308.81 82.12 o -10 14 1 264.36 259.55 37.96 o -8 14 1 70.59 72.15 37.98 o -6 14 1 123.71 74.34 26.57 o -4 14 1 157.53 126.82 28.93 o -2 14 1 66.53 64.67 26.01 o 0 14 1 2.83 -23.66 23.66 o 2 14 1 60.67 31.27 28.06 o 4 14 1 39.20 12.32 26.13 o 6 14 1 9.14 57.49 27.58 o 8 14 1 133.68 75.59 38.96 o 10 14 1 272.77 323.28 38.45 o -9 15 1 157.91 138.51 37.41 o -7 15 1 39.46 -19.13 29.73 o -5 15 1 124.45 188.07 35.32 o -3 15 1 240.33 230.76 39.12 o -1 15 1 25.06 28.52 18.51 o 1 15 1 102.68 101.77 28.06 o 3 15 1 489.56 461.96 46.19 o 5 15 1 35.35 49.27 27.58 o 7 15 1 76.50 65.78 36.21 o -4 16 1 56.99 62.62 33.41 o -2 16 1 16.19 41.69 34.90 o 0 16 1 3.63 41.88 28.60 o 2 16 1 142.26 160.16 37.41 o 4 16 1 2.40 -14.98 24.17 o -22 0 2 203.05 189.60 33.91 o -20 0 2 925.52 917.88 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