#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214207.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_2214207_Fobs loop_ _publ_author_name 'Diallo, Madina' 'Dieng, Moussa' 'Gaye, Mohamed' 'Sall, Abdou Salam' 'Barry, Aliou Hamady' 'Chahrazed, Beghidja' _publ_section_title ; Aquamalonato(1,10-phenanthroline)copper(II) sesquihydrate ; _journal_coeditor_code HB2396 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1810 _journal_page_last m1811 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.177 _cell_angle_beta 105.457 _cell_angle_gamma 109.182 _cell_length_a 11.5591 _cell_length_b 11.7450 _cell_length_c 12.5081 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7102 _[local]_cod_data_source_file hb2396Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kd178 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.09 _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 0 948.23 57.71 141.01 o 2 0 0 4016.82 3974.56 91.21 o 3 0 0 3104.48 3204.31 66.53 o 4 0 0 234.59 247.02 5.76 o 5 0 0 208.26 246.63 6.89 o 6 0 0 252.02 255.85 7.77 o 7 0 0 2225.06 2242.41 61.88 o 8 0 0 494.28 487.96 18.18 o 9 0 0 1568.08 1648.41 100.35 o 10 0 0 102.25 130.90 21.28 o 11 0 0 59.04 70.08 8.79 o 12 0 0 60.76 51.08 10.07 o 13 0 0 0.22 12.85 12.10 o 14 0 0 17.90 12.30 11.04 o -14 1 0 7.37 32.24 16.05 o -13 1 0 31.90 33.42 11.00 o -12 1 0 170.23 174.66 22.64 o -11 1 0 49.13 48.40 7.54 o -10 1 0 506.85 474.07 23.30 o -9 1 0 623.63 657.42 26.62 o -8 1 0 1969.87 2049.16 56.42 o -7 1 0 4.43 -1.77 3.87 o -6 1 0 1059.70 1238.02 45.91 o -5 1 0 485.55 427.85 12.80 o -4 1 0 1235.35 1195.76 32.64 o -3 1 0 12977.64 12995.98 336.54 o -2 1 0 1168.75 1225.88 43.90 o -1 1 0 22507.82 -0.71 0.71 o 0 1 0 609.25 42.12 32.15 o 1 1 0 1767.71 1770.98 42.12 o 2 1 0 303.82 334.94 8.11 o 3 1 0 14722.51 15324.52 349.80 o 4 1 0 1284.25 1260.32 26.46 o 5 1 0 5544.07 5649.30 142.35 o 6 1 0 2771.03 2756.66 70.61 o 7 1 0 1367.85 1311.55 33.35 o 8 1 0 955.25 989.50 46.24 o 9 1 0 89.99 85.63 13.00 o 10 1 0 28.88 41.11 25.00 o 11 1 0 110.08 113.01 12.11 o 12 1 0 3.39 7.09 10.09 o 13 1 0 0.56 51.51 22.91 o 14 1 0 50.57 58.30 11.47 o -15 2 0 5.49 28.40 25.08 o -14 2 0 183.04 189.68 25.69 o -13 2 0 156.87 172.92 18.12 o -12 2 0 307.30 288.67 20.17 o -11 2 0 312.28 312.45 26.26 o -10 2 0 57.71 66.43 13.49 o -9 2 0 2.61 -0.73 18.59 o -8 2 0 122.87 106.40 7.77 o -7 2 0 2457.07 2488.79 69.39 o -6 2 0 186.41 214.03 7.58 o -5 2 0 6581.91 6481.96 150.67 o -4 2 0 733.50 778.91 27.62 o -3 2 0 3869.03 4104.78 103.97 o -2 2 0 261.02 229.42 6.94 o -1 2 0 142.44 172.95 4.66 o 0 2 0 171.21 191.76 8.54 o 1 2 0 3101.09 2937.34 70.48 o 3 2 0 37.41 32.49 2.85 o 4 2 0 6195.87 5905.81 125.84 o 5 2 0 1317.57 1339.65 29.45 o 6 2 0 242.03 229.65 10.22 o 7 2 0 17.18 13.51 5.25 o 8 2 0 61.10 62.94 7.21 o 9 2 0 203.81 196.01 13.14 o 10 2 0 98.46 101.21 9.25 o 11 2 0 478.77 476.42 36.07 o 12 2 0 64.88 70.90 12.43 o 13 2 0 18.67 40.88 15.78 o -15 3 0 157.72 135.12 19.36 o -14 3 0 7.41 12.80 13.00 o -13 3 0 151.35 165.03 21.64 o -12 3 0 0.09 2.79 7.04 o -11 3 0 6.18 7.25 9.87 o -10 3 0 138.55 128.07 8.51 o -9 3 0 570.37 577.35 17.12 o -8 3 0 2202.73 2110.94 48.47 o -7 3 0 1085.76 1231.45 29.05 o -6 3 0 16805.06 17917.41 412.15 o -5 3 0 155.24 130.80 4.87 o -4 3 0 94.91 156.27 4.41 o -3 3 0 29.59 39.82 2.12 o -2 3 0 2549.89 2539.39 55.74 o -1 3 0 2104.44 2184.07 55.62 o 0 3 0 190.31 193.50 5.58 o 1 3 0 5767.77 5229.01 123.95 o 2 3 0 1495.52 1405.63 29.54 o 3 3 0 8036.25 8039.14 157.53 o 4 3 0 2619.69 2767.28 59.23 o 5 3 0 1875.99 2084.10 49.05 o 6 3 0 63.77 60.23 5.59 o 7 3 0 364.72 352.22 15.45 o 8 3 0 611.49 578.62 30.12 o 9 3 0 388.82 346.24 21.86 o 10 3 0 457.66 443.19 27.69 o 11 3 0 104.32 111.65 14.05 o 12 3 0 3.43 39.79 14.38 o 13 3 0 2.51 10.58 12.97 o -15 4 0 41.74 34.71 18.49 o -14 4 0 107.36 89.98 14.13 o -13 4 0 6.71 17.32 9.54 o -12 4 0 428.63 418.41 26.64 o -11 4 0 212.36 216.47 13.56 o -10 4 0 1203.91 1271.27 36.07 o -9 4 0 1380.65 1394.33 31.62 o -8 4 0 169.41 168.31 11.27 o -7 4 0 1149.64 1116.71 28.39 o -6 4 0 141.54 143.08 7.40 o -5 4 0 867.36 882.72 20.97 o -4 4 0 156.34 121.47 4.05 o -3 4 0 8551.64 8760.50 195.96 o -2 4 0 841.69 751.09 19.88 o -1 4 0 2834.75 2517.93 64.53 o 0 4 0 2871.39 2652.08 58.03 o 1 4 0 1333.32 1172.38 28.06 o 2 4 0 1463.45 1571.16 34.82 o 3 4 0 862.18 942.40 37.71 o 4 4 0 19166.07 19609.29 834.11 o 5 4 0 131.80 119.83 6.68 o 6 4 0 654.30 669.71 24.25 o 7 4 0 157.83 130.89 10.55 o 8 4 0 395.05 400.14 27.25 o 9 4 0 29.42 37.78 9.47 o 10 4 0 32.54 31.00 10.17 o 11 4 0 1.56 1.93 11.84 o 12 4 0 4.52 36.59 18.28 o -15 5 0 123.25 95.96 20.47 o -14 5 0 0.01 10.88 15.94 o -13 5 0 581.28 622.31 36.51 o -12 5 0 45.35 49.59 8.53 o -11 5 0 905.53 941.15 40.99 o -10 5 0 37.88 28.70 6.18 o -9 5 0 1521.12 1511.92 42.10 o -8 5 0 0.82 2.12 3.44 o -7 5 0 332.90 338.78 11.28 o -6 5 0 1556.05 1505.35 59.61 o -5 5 0 4.44 2.42 3.10 o -4 5 0 21408.04 23288.28 674.48 o -3 5 0 4.27 5.54 2.44 o -2 5 0 1369.08 1333.59 32.16 o -1 5 0 583.09 580.32 16.74 o 0 5 0 1255.35 1339.07 33.82 o 1 5 0 581.25 616.86 17.52 o 2 5 0 696.59 667.88 15.83 o 3 5 0 241.94 240.69 7.93 o 4 5 0 323.39 345.11 11.81 o 5 5 0 2421.47 2527.21 79.20 o 6 5 0 1302.67 1278.71 65.62 o 7 5 0 46.04 39.87 7.50 o 8 5 0 14.71 22.31 12.74 o 9 5 0 49.24 56.91 12.56 o 10 5 0 23.28 21.03 14.32 o 11 5 0 26.18 40.23 13.13 o 12 5 0 64.53 80.16 60.20 o -15 6 0 15.01 11.29 16.22 o -14 6 0 749.49 694.28 58.44 o -13 6 0 95.70 106.48 26.38 o -12 6 0 6.61 14.25 9.69 o -11 6 0 0.03 -6.05 6.15 o -10 6 0 188.83 177.18 8.33 o -9 6 0 279.83 276.97 10.69 o -8 6 0 1948.04 1894.50 78.81 o -7 6 0 1608.65 1635.02 63.23 o -6 6 0 1961.58 1890.50 50.99 o -5 6 0 3383.80 3455.16 121.01 o -4 6 0 700.96 703.94 24.98 o -3 6 0 1872.28 2048.50 156.85 o -2 6 0 784.47 900.52 21.65 o -1 6 0 3280.09 3453.73 83.81 o 0 6 0 39.58 35.28 4.28 o 1 6 0 1203.07 1082.73 32.40 o 2 6 0 774.13 660.76 27.78 o 3 6 0 590.65 551.95 25.81 o 4 6 0 1045.66 1033.67 37.44 o 5 6 0 11.27 18.82 6.74 o 6 6 0 1462.05 1393.37 85.26 o 7 6 0 2.17 0.32 8.07 o 8 6 0 8.01 21.12 7.94 o 9 6 0 0.31 -0.17 8.86 o 10 6 0 42.65 70.33 16.42 o 11 6 0 4.67 8.56 18.95 o -15 7 0 4.40 0.48 13.20 o -14 7 0 118.39 124.15 12.67 o -13 7 0 1.40 -3.83 8.76 o -12 7 0 5.97 33.79 14.15 o -11 7 0 660.68 663.90 32.24 o -10 7 0 190.42 171.45 41.63 o -9 7 0 1637.98 1738.50 88.88 o -8 7 0 43.88 89.00 18.61 o -7 7 0 4042.25 4094.55 160.69 o -6 7 0 324.62 306.40 12.51 o -5 7 0 809.36 766.51 20.63 o -4 7 0 20.69 22.89 3.96 o -3 7 0 69.23 52.17 6.59 o -2 7 0 6581.70 6912.41 147.21 o -1 7 0 1045.48 1057.66 33.75 o 0 7 0 1849.60 1803.77 71.40 o 1 7 0 120.34 125.49 18.93 o 2 7 0 82.22 74.68 8.13 o 3 7 0 20.62 12.76 5.55 o 4 7 0 13.19 7.87 10.96 o 5 7 0 4.33 24.78 11.51 o 6 7 0 22.62 19.89 6.96 o 7 7 0 331.82 301.74 23.83 o 8 7 0 232.98 256.93 25.55 o 9 7 0 20.46 24.23 12.75 o 10 7 0 5.51 16.20 46.65 o -15 8 0 24.52 9.35 20.67 o -14 8 0 137.54 120.40 14.67 o -13 8 0 152.61 164.47 17.32 o -12 8 0 1351.61 1235.18 53.70 o -11 8 0 725.20 744.95 42.80 o -10 8 0 385.18 425.88 24.07 o -9 8 0 7.64 8.86 10.07 o -8 8 0 72.76 99.12 9.63 o -7 8 0 88.63 87.72 5.48 o -6 8 0 460.38 490.22 38.51 o -5 8 0 1374.35 1404.62 37.83 o -4 8 0 2545.63 2515.60 65.06 o -3 8 0 1153.12 1117.74 36.75 o -2 8 0 2248.41 2240.87 63.99 o -1 8 0 2733.24 2888.53 85.60 o 0 8 0 1610.88 1673.73 75.69 o 1 8 0 2.98 -1.62 10.07 o 2 8 0 10.03 6.71 11.53 o 3 8 0 126.01 159.05 14.48 o 4 8 0 22.27 7.38 20.09 o 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15 0 1.11 20.67 21.04 o -1 15 0 36.75 130.07 64.24 o 0 15 0 1.34 15.37 19.42 o 1 15 0 0.07 7.69 19.42 o -9 16 0 0.41 4.05 19.82 o -8 16 0 1.08 9.35 18.69 o -7 16 0 125.17 112.35 54.17 o -6 16 0 4.42 108.14 52.31 o -5 16 0 219.76 266.72 45.35 o -4 16 0 35.28 100.73 62.58 o -3 16 0 43.90 112.35 32.85 o -2 16 0 1.07 1.21 19.10 o 2 -16 1 47.81 127.31 42.68 o 3 -16 1 2.95 25.08 30.42 o 4 -16 1 18.08 23.87 23.38 o 5 -16 1 0.80 5.26 24.27 o 6 -16 1 141.75 185.41 35.08 o 7 -16 1 70.63 51.86 31.88 o 8 -16 1 54.79 26.30 18.57 o -1 -15 1 28.41 25.89 25.57 o 0 -15 1 3.36 2.39 29.78 o 1 -15 1 132.45 111.09 48.34 o 2 -15 1 99.47 61.53 27.75 o 3 -15 1 40.74 95.15 31.80 o 4 -15 1 12.15 -3.64 19.05 o 5 -15 1 374.78 385.38 45.80 o 6 -15 1 3.66 28.64 20.67 o 7 -15 1 146.67 117.97 21.85 o 8 -15 1 53.97 54.21 16.59 o 9 -15 1 16.98 35.68 23.55 o 10 -15 1 1.42 21.40 27.91 o -3 -14 1 66.89 38.11 29.57 o -2 -14 1 0.30 18.16 14.56 o -1 -14 1 14.45 49.28 22.57 o 0 -14 1 122.89 148.07 29.86 o 1 -14 1 1.09 17.84 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