#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181233 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231189.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_2231189_Fobs loop_ _publ_author_name 'Jin, Ling' 'Zhu, Hong-lin' _publ_section_title ; Poly[\m~4~-glutarato-di-\m~3~-glutarato-bis(1,10-phenanthroline)diyttrium(III)] ; _journal_coeditor_code KP2336 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1088 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.831 _cell_angle_beta 84.409 _cell_angle_gamma 75.086 _cell_length_a 8.7681 _cell_length_b 13.4181 _cell_length_c 16.4101 _exptl_crystal_F_000 940.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file kp2336Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2(Phen)2[O2C(CH2)3CO2]3 060427H033# in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.34 _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 2 0 0 105.37 129.51 8.61 o 3 0 0 4249.92 4326.10 32.34 o 4 0 0 12006.59 12345.39 93.26 o 5 0 0 3223.70 3291.01 46.48 o 6 0 0 421.02 383.02 31.39 o 7 0 0 479.71 722.53 83.99 o 8 0 0 1025.26 947.05 101.24 o 10 0 0 8.31 40.65 97.58 o -10 1 0 1012.46 1191.36 134.91 o -9 1 0 399.96 248.46 161.93 o -8 1 0 0.65 -76.62 76.62 o -7 1 0 660.73 479.49 135.93 o -6 1 0 770.93 748.17 30.62 o -5 1 0 4020.06 4094.20 33.71 o -4 1 0 2317.75 2425.99 24.19 o -3 1 0 2284.90 2445.55 24.19 o -2 1 0 1029.14 1145.43 21.52 o -1 1 0 185.20 225.35 6.68 o 2 1 0 5918.12 5794.12 52.30 o 3 1 0 858.83 776.79 12.71 o 4 1 0 5563.40 5594.08 46.12 o 5 1 0 1556.16 1499.16 54.62 o 6 1 0 903.11 865.60 170.33 o 7 1 0 1308.62 1283.91 95.48 o 9 1 0 1183.09 968.06 116.19 o -10 2 0 10.16 98.07 100.02 o -9 2 0 298.85 233.46 93.47 o -8 2 0 252.97 182.55 79.30 o -7 2 0 18.42 28.77 18.14 o -6 2 0 154.36 144.92 21.40 o -5 2 0 352.71 359.85 13.15 o -4 2 0 1209.98 1340.77 18.24 o -3 2 0 4983.01 4905.05 48.36 o -2 2 0 6739.09 6591.66 56.52 o -1 2 0 256.53 318.86 19.69 o 0 2 0 8.12 12.44 12.90 o 1 2 0 117.11 169.62 12.81 o 2 2 0 243.63 323.28 31.41 o 3 2 0 131.48 193.53 26.55 o 4 2 0 177.93 173.92 12.56 o 5 2 0 165.26 145.26 19.08 o 6 2 0 1253.73 1220.57 21.89 o 7 2 0 1247.66 1394.09 96.89 o 8 2 0 220.08 281.69 84.63 o -10 3 0 0.18 270.60 106.47 o -9 3 0 1237.33 948.71 108.91 o -8 3 0 2932.00 2705.58 93.27 o -7 3 0 2744.54 2808.27 56.60 o -6 3 0 842.76 840.23 89.70 o -5 3 0 47.66 32.63 16.08 o -4 3 0 5453.17 5755.67 49.90 o -3 3 0 1214.64 1167.58 21.14 o -2 3 0 12.92 18.70 14.45 o -1 3 0 40.98 54.70 9.31 o 0 3 0 8794.99 9136.70 131.55 o 1 3 0 1073.02 1026.90 26.20 o 2 3 0 2300.50 2192.87 44.60 o 3 3 0 9.90 -14.15 14.15 o 4 3 0 699.65 718.14 15.10 o 5 3 0 3053.37 3093.42 39.70 o 6 3 0 1302.11 1302.45 25.54 o 7 3 0 1585.09 1518.73 16.56 o 8 3 0 33.98 123.23 77.79 o -10 4 0 20.06 259.02 103.78 o -9 4 0 96.94 192.13 86.93 o -8 4 0 472.48 387.25 32.71 o -7 4 0 861.02 869.11 57.58 o -6 4 0 425.07 332.33 24.02 o -5 4 0 2141.93 2165.62 34.96 o -4 4 0 2745.65 2708.13 34.34 o -3 4 0 2231.91 2178.08 26.29 o -2 4 0 87.70 64.53 11.24 o -1 4 0 4476.81 4393.42 37.35 o 0 4 0 10663.98 10922.26 168.44 o 1 4 0 13024.67 13131.08 157.04 o 2 4 0 196.35 195.13 29.93 o 3 4 0 41.55 87.36 19.76 o 4 4 0 9360.24 9326.11 94.88 o 5 4 0 6312.45 6246.17 71.71 o 6 4 0 779.75 846.95 48.65 o 7 4 0 1.62 7.02 17.16 o 8 4 0 106.11 78.05 44.07 o 10 4 0 157.54 66.84 96.06 o -9 5 0 870.54 1002.41 106.13 o -8 5 0 329.40 254.58 45.15 o -7 5 0 89.46 129.83 43.95 o -6 5 0 813.15 773.07 45.89 o -5 5 0 2696.18 2667.88 54.06 o -4 5 0 960.36 953.36 26.25 o -3 5 0 772.56 766.91 19.24 o -2 5 0 1857.93 1870.28 28.69 o -1 5 0 2417.36 2475.69 26.89 o 0 5 0 3016.99 3127.86 49.88 o 1 5 0 3129.19 3117.44 37.08 o 2 5 0 0.55 7.30 35.40 o 3 5 0 1779.23 1854.56 36.37 o 4 5 0 4818.26 4605.06 55.23 o 5 5 0 3750.71 3760.35 49.61 o 6 5 0 299.98 277.38 22.43 o 7 5 0 838.98 857.36 30.42 o 8 5 0 1210.69 1142.31 56.32 o 10 5 0 873.52 1080.44 126.16 o -9 6 0 3.91 -15.83 75.15 o -8 6 0 22.23 73.29 116.15 o -7 6 0 136.26 117.72 69.53 o -6 6 0 381.67 436.60 66.14 o -5 6 0 136.23 217.59 24.90 o -4 6 0 170.61 137.76 18.73 o -3 6 0 1000.90 946.95 36.27 o -2 6 0 5563.73 5428.59 48.40 o -1 6 0 6005.93 5654.47 85.69 o 0 6 0 3772.10 3870.54 88.64 o 1 6 0 56.71 38.30 38.19 o 2 6 0 3067.37 2872.67 135.91 o 3 6 0 14571.63 15648.40 419.61 o 4 6 0 3396.99 3206.26 87.19 o 5 6 0 92.10 103.22 44.11 o 6 6 0 173.79 184.33 24.18 o 7 6 0 696.75 703.39 28.92 o 8 6 0 27.45 58.96 24.90 o 9 6 0 1.89 7.75 21.40 o 10 6 0 71.84 98.36 92.20 o -8 7 0 919.50 876.00 83.41 o -7 7 0 2575.92 2587.26 60.98 o -6 7 0 1217.95 1192.42 42.20 o -5 7 0 32.07 65.32 32.86 o -4 7 0 1048.20 977.58 89.84 o -3 7 0 1912.54 1806.65 35.47 o -2 7 0 483.81 493.90 32.45 o -1 7 0 367.53 214.47 60.18 o 0 7 0 168.46 156.84 30.96 o 1 7 0 2308.29 2467.41 27.87 o 2 7 0 2697.85 2693.62 46.60 o 3 7 0 332.38 323.46 24.24 o 4 7 0 31.19 36.34 73.83 o 5 7 0 44.26 32.27 34.82 o 6 7 0 1477.54 1530.32 47.11 o 7 7 0 1568.37 1472.87 54.48 o 8 7 0 507.87 506.69 90.00 o 9 7 0 73.60 88.38 30.10 o 10 7 0 244.76 459.31 106.47 o -8 8 0 11.17 52.43 59.81 o -7 8 0 344.86 262.56 45.53 o -6 8 0 4.09 55.69 49.94 o -5 8 0 575.68 548.05 32.85 o -4 8 0 2130.02 2160.50 51.87 o -3 8 0 3356.42 3330.14 95.65 o -2 8 0 1805.28 1911.95 68.60 o -1 8 0 33.71 53.80 41.98 o 0 8 0 339.06 393.02 282.08 o 1 8 0 9578.32 10043.75 205.76 o 2 8 0 3925.68 3932.80 61.95 o 3 8 0 5.22 -34.72 34.72 o 4 8 0 1717.26 1750.04 55.63 o 5 8 0 2723.99 2755.97 47.82 o 6 8 0 954.87 944.08 46.43 o 7 8 0 115.13 113.50 25.35 o 8 8 0 2.99 9.81 31.71 o 9 8 0 62.03 54.57 20.51 o 10 8 0 58.51 243.53 94.35 o -7 9 0 1.80 104.47 45.78 o -6 9 0 240.94 181.62 85.70 o -5 9 0 293.39 284.77 53.90 o -4 9 0 656.02 635.50 62.74 o -3 9 0 250.20 223.94 56.63 o -2 9 0 1609.17 1436.85 81.60 o -1 9 0 37.55 65.08 55.41 o 0 9 0 509.85 550.24 66.60 o 1 9 0 1798.72 1852.86 87.95 o 2 9 0 957.08 1017.44 27.28 o 3 9 0 507.90 477.88 40.16 o 4 9 0 1107.23 1082.78 41.60 o 5 9 0 5907.31 5805.31 84.00 o 6 9 0 362.85 431.83 40.64 o 7 9 0 708.37 654.59 37.30 o 8 9 0 2280.29 2291.06 52.80 o 9 9 0 3129.32 2923.57 95.80 o 10 9 0 554.14 934.44 111.55 o -7 10 0 61.49 -2.59 47.15 o -6 10 0 185.77 280.03 98.21 o -5 10 0 339.66 239.67 58.49 o -4 10 0 764.46 763.62 71.14 o -3 10 0 301.97 355.86 64.89 o -2 10 0 1680.63 1654.62 90.35 o -1 10 0 1456.20 1476.67 88.88 o 0 10 0 1609.59 1562.32 91.76 o 1 10 0 109.81 174.73 65.04 o 2 10 0 1479.16 1396.08 75.93 o 3 10 0 2620.62 2568.95 206.05 o 4 10 0 1951.13 1934.82 44.90 o 5 10 0 993.49 899.83 41.40 o 6 10 0 210.10 192.89 39.19 o 7 10 0 225.83 180.52 34.09 o 8 10 0 489.79 556.40 35.46 o 9 10 0 91.99 105.29 31.58 o 10 10 0 0.48 -37.53 82.82 o -6 11 0 395.94 461.90 115.32 o -5 11 0 5.33 -50.77 58.05 o -4 11 0 29.25 -61.71 61.71 o -3 11 0 753.27 873.37 80.23 o -2 11 0 4646.31 4658.39 149.13 o -1 11 0 3.41 -65.52 65.52 o 0 11 0 7.89 -24.58 66.75 o 1 11 0 631.59 632.47 81.55 o 2 11 0 7.13 127.97 69.63 o 3 11 0 1055.37 933.11 158.68 o 4 11 0 289.74 374.53 94.18 o 5 11 0 563.61 525.37 36.17 o 6 11 0 1409.62 1402.49 53.75 o 7 11 0 1244.06 1271.53 48.71 o 8 11 0 297.56 239.17 32.78 o 9 11 0 126.29 79.62 43.02 o 10 11 0 43.67 28.98 137.01 o -5 12 0 61.08 59.66 64.84 o -4 12 0 508.52 477.29 79.50 o -3 12 0 1509.08 1443.05 101.24 o -2 12 0 688.56 915.53 92.45 o -1 12 0 68.68 76.62 73.68 o 0 12 0 737.14 636.82 88.98 o 1 12 0 3420.70 3473.38 224.52 o 2 12 0 3219.84 3097.68 135.89 o 3 12 0 275.55 258.08 18.32 o 4 12 0 2.74 -10.25 24.94 o 5 12 0 1061.83 955.52 79.50 o 6 12 0 792.10 853.92 38.27 o 7 12 0 287.84 275.10 42.97 o 8 12 0 46.70 84.60 41.35 o 9 12 0 45.41 13.63 33.01 o -5 13 0 268.06 224.47 135.35 o -4 13 0 482.70 354.74 84.92 o -3 13 0 222.17 286.97 143.07 o -2 13 0 58.48 69.29 78.72 o -1 13 0 174.89 286.38 86.29 o 0 13 0 183.41 94.50 79.99 o 1 13 0 386.41 357.04 87.90 o 2 13 0 441.15 361.19 155.28 o 3 13 0 70.49 47.30 75.15 o 4 13 0 270.43 236.64 30.76 o 5 13 0 202.68 138.75 27.46 o 6 13 0 1447.75 1372.30 52.98 o 7 13 0 428.87 437.74 52.29 o 8 13 0 322.83 329.13 59.92 o 9 13 0 978.55 1073.43 59.02 o -4 14 0 149.55 77.64 142.58 o -3 14 0 52.44 52.82 84.43 o -2 14 0 502.12 532.16 100.07 o -1 14 0 786.98 752.63 109.40 o 0 14 0 917.87 1095.54 117.95 o 1 14 0 507.10 600.03 107.40 o 2 14 0 50.74 -26.29 85.90 o 3 14 0 1334.04 1479.21 206.88 o 4 14 0 402.54 529.96 167.21 o 5 14 0 1178.87 1072.56 103.08 o 6 14 0 139.19 136.70 44.32 o 7 14 0 310.23 298.50 40.74 o 8 14 0 46.68 5.04 45.57 o -2 15 0 49.10 65.04 94.11 o -1 15 0 34.33 148.93 173.85 o 0 15 0 64.27 35.23 96.11 o 1 15 0 176.33 269.67 182.84 o 2 15 0 12.20 22.43 89.61 o 3 15 0 21.03 145.85 96.41 o 4 15 0 292.42 387.09 102.27 o 5 15 0 9.90 53.62 86.19 o 6 15 0 219.13 168.53 76.63 o 7 15 0 574.30 522.41 67.15 o -1 16 0 454.42 538.51 124.01 o 0 16 0 111.42 41.00 104.71 o 1 16 0 867.60 1062.90 139.45 o 2 16 0 1669.08 1705.69 259.70 o 3 16 0 440.25 635.70 122.69 o 4 16 0 41.14 -68.26 101.34 o 5 16 0 63.69 -42.02 98.29 o 6 16 0 314.06 235.88 111.48 o 1 17 0 69.80 -18.81 111.02 o 2 17 0 97.05 -122.01 122.01 o 3 17 0 79.08 55.70 113.12 o 4 17 0 20.36 247.19 204.49 o -4 -17 1 254.49 101.83 113.51 o -3 -17 1 633.18 794.26 141.21 o -2 -17 1 331.27 286.72 221.69 o -6 -16 1 51.30 41.36 63.32 o -5 -16 1 120.64 308.86 107.89 o -4 -16 1 117.80 104.27 100.46 o -3 -16 1 49.65 49.50 100.56 o -2 -16 1 90.16 99.29 108.08 o -1 -16 1 58.61 45.69 187.48 o 0 -16 1 228.19 191.59 114.73 o 1 -16 1 402.29 454.66 219.25 o -7 -15 1 7.62 -26.57 54.48 o -6 -15 1 367.78 428.75 138.04 o -5 -15 1 792.05 759.12 189.00 o -4 -15 1 434.68 491.21 176.73 o -3 -15 1 1.85 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