#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181075 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/55/2215545.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_2215545_Fobs loop_ _publ_author_name 'Liu, T.' 'Zhu, J.-Y.' _publ_section_title ; catena-Poly[hexakis(\m~2~-anilinoacetamide)bis(1,10-phenanthroline)disamarium(III] ; _journal_coeditor_code HK2324 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2592 _journal_page_last m2593 _journal_volume 63 _journal_year 2007 _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 106.871 _cell_angle_gamma 90.000 _cell_length_a 19.8759 _cell_length_b 8.5511 _cell_length_c 20.4812 _exptl_crystal_F_000 1572.00 _reflns_d_resolution_high 0.7748 _cod_data_source_file hk2324Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 373.57 _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 2 0 0 6769.43 6861.59 133.54 o 6 0 0 14755.40 12206.79 154.32 o 8 0 0 19969.66 18388.38 212.47 o 10 0 0 12868.91 14644.42 215.66 o 12 0 0 533.43 354.52 42.50 o 14 0 0 14734.28 14765.89 212.01 o 16 0 0 3644.05 3845.15 184.03 o 18 0 0 270.92 100.79 74.81 o 20 0 0 1035.90 1225.92 150.11 o 22 0 0 2791.54 2512.31 215.65 o 24 0 0 222.16 109.74 154.26 o 1 1 0 3153.93 2855.88 37.12 o 2 1 0 21314.58 20324.01 154.57 o 3 1 0 29815.01 37761.84 279.66 o 4 1 0 58803.73 61734.89 449.07 o 5 1 0 12016.83 14795.95 125.99 o 6 1 0 24165.63 25838.56 191.10 o 7 1 0 5904.15 5768.36 63.31 o 8 1 0 1460.92 1158.93 33.01 o 9 1 0 2388.78 2301.01 47.82 o 10 1 0 26607.81 27916.56 243.51 o 11 1 0 2120.71 2657.65 52.45 o 12 1 0 7794.53 6881.44 87.40 o 13 1 0 378.53 235.52 45.80 o 14 1 0 69.45 46.39 28.59 o 15 1 0 636.39 635.63 48.51 o 16 1 0 2400.66 2633.23 75.13 o 17 1 0 168.44 156.46 48.85 o 18 1 0 4222.96 4134.69 129.18 o 19 1 0 34.94 -17.89 60.82 o 20 1 0 711.02 862.95 83.47 o 21 1 0 295.75 237.73 81.46 o 22 1 0 0.30 -0.63 94.40 o 23 1 0 205.08 180.41 112.97 o 24 1 0 593.78 745.75 132.77 o 0 2 0 16596.44 15008.08 316.03 o 1 2 0 104.65 100.10 11.26 o 4 2 0 7657.34 8218.82 81.74 o 5 2 0 7275.81 6452.84 69.83 o 6 2 0 21579.00 21244.05 178.67 o 7 2 0 1.42 2.54 14.46 o 8 2 0 13581.55 14660.47 129.09 o 9 2 0 7782.86 8384.34 90.14 o 10 2 0 712.93 695.86 31.15 o 11 2 0 4056.57 3436.72 59.60 o 12 2 0 2725.09 2977.37 82.17 o 13 2 0 1389.07 1245.89 51.00 o 14 2 0 5033.68 5189.44 98.74 o 15 2 0 686.51 520.84 66.71 o 16 2 0 2296.12 2597.38 88.93 o 17 2 0 1665.76 1816.12 105.81 o 18 2 0 105.53 67.22 60.94 o 19 2 0 897.57 913.44 86.20 o 20 2 0 536.61 516.14 82.82 o 21 2 0 14.84 18.18 78.78 o 22 2 0 516.05 688.72 96.62 o 23 2 0 253.42 191.25 96.26 o 24 2 0 15.20 -0.95 117.18 o 1 3 0 25385.02 26028.22 260.72 o 2 3 0 787.35 648.73 24.16 o 3 3 0 10947.57 14509.37 222.28 o 4 3 0 45.54 121.33 19.89 o 5 3 0 8509.70 8712.42 106.36 o 6 3 0 12.47 85.30 17.15 o 7 3 0 17076.60 17202.73 158.18 o 8 3 0 1293.92 1326.45 40.03 o 9 3 0 7270.73 7775.00 102.26 o 10 3 0 1711.97 1776.06 45.78 o 11 3 0 203.11 186.76 31.34 o 12 3 0 2045.88 2225.42 75.49 o 13 3 0 1518.87 1583.15 64.89 o 14 3 0 73.43 80.21 38.59 o 15 3 0 5525.53 5661.34 127.08 o 16 3 0 232.18 216.13 48.02 o 17 3 0 1608.68 1850.11 103.77 o 18 3 0 183.58 100.24 51.73 o 19 3 0 358.01 224.22 74.35 o 20 3 0 134.86 163.19 78.74 o 21 3 0 948.82 1027.15 101.11 o 22 3 0 0.34 42.62 91.58 o 23 3 0 390.22 413.88 100.79 o 0 4 0 288.51 415.92 37.90 o 1 4 0 16128.92 17128.00 228.56 o 2 4 0 224.17 313.68 28.26 o 3 4 0 15165.75 14181.70 271.56 o 4 4 0 1073.45 1366.36 36.35 o 5 4 0 15967.68 16233.34 305.40 o 6 4 0 311.46 419.88 27.25 o 7 4 0 1761.13 1674.02 68.07 o 8 4 0 139.18 208.20 53.22 o 9 4 0 6890.14 6804.78 93.27 o 10 4 0 62.03 35.72 30.19 o 11 4 0 10286.58 10843.95 152.17 o 12 4 0 94.42 78.39 35.36 o 13 4 0 4983.03 5027.92 108.75 o 14 4 0 222.26 187.56 46.49 o 15 4 0 734.61 705.45 64.44 o 16 4 0 63.98 29.06 47.00 o 17 4 0 1690.61 2146.30 100.46 o 18 4 0 134.33 98.74 62.43 o 19 4 0 1510.83 1527.85 104.63 o 20 4 0 31.03 12.12 77.07 o 21 4 0 282.68 251.34 92.86 o 22 4 0 65.60 -9.05 93.50 o 1 5 0 15260.10 14519.99 178.06 o 2 5 0 253.72 135.12 31.62 o 3 5 0 1239.77 1318.78 51.45 o 4 5 0 81.08 20.39 26.10 o 5 5 0 5521.44 5851.31 82.39 o 6 5 0 268.00 318.31 30.41 o 7 5 0 9760.98 9772.98 180.16 o 8 5 0 86.71 175.20 42.64 o 9 5 0 4802.42 4917.31 121.67 o 10 5 0 2167.16 2303.04 120.72 o 11 5 0 199.47 111.05 55.88 o 12 5 0 715.19 692.38 77.06 o 13 5 0 2207.23 2300.94 94.05 o 14 5 0 253.89 101.55 57.74 o 15 5 0 4664.24 4587.07 134.27 o 16 5 0 39.14 -6.00 64.97 o 17 5 0 606.59 578.80 83.74 o 18 5 0 285.07 246.68 80.86 o 19 5 0 207.62 165.91 82.48 o 20 5 0 8.48 53.72 92.07 o 21 5 0 673.68 816.59 112.84 o 0 6 0 8674.26 8941.52 217.19 o 1 6 0 3481.31 3862.71 145.20 o 2 6 0 1398.60 1236.04 55.58 o 3 6 0 6507.67 6161.10 111.36 o 4 6 0 909.19 857.85 47.13 o 5 6 0 6207.29 6783.72 105.97 o 6 6 0 1051.09 1118.55 83.19 o 7 6 0 5.84 5.71 42.58 o 8 6 0 980.32 941.31 64.06 o 9 6 0 2572.02 2362.07 102.13 o 10 6 0 584.39 699.34 74.33 o 11 6 0 1764.89 1946.04 131.08 o 12 6 0 54.66 32.01 70.52 o 13 6 0 1313.42 1368.28 105.76 o 14 6 0 1599.82 1506.63 92.87 o 15 6 0 300.51 136.93 75.18 o 16 6 0 135.78 163.55 75.72 o 17 6 0 894.46 952.30 99.48 o 18 6 0 19.02 15.31 87.47 o 19 6 0 756.92 724.53 108.15 o 20 6 0 245.68 270.99 102.98 o 1 7 0 1536.34 1292.53 104.99 o 2 7 0 3036.36 2729.96 138.75 o 3 7 0 498.68 616.40 58.55 o 4 7 0 6329.37 6416.99 165.78 o 5 7 0 256.40 265.44 69.25 o 6 7 0 1176.99 1248.48 101.99 o 7 7 0 2088.63 2126.71 154.95 o 8 7 0 504.78 431.15 110.21 o 9 7 0 328.89 399.28 77.90 o 10 7 0 3026.53 3625.07 328.70 o 11 7 0 179.38 82.74 79.33 o 12 7 0 1942.34 2034.19 177.43 o 13 7 0 509.37 499.45 145.81 o 14 7 0 38.95 27.83 96.36 o 15 7 0 616.82 676.40 127.30 o 16 7 0 18.59 24.51 113.96 o 17 7 0 0.92 31.60 123.03 o 18 7 0 1119.50 1361.22 164.57 o 3 8 0 534.91 454.33 145.20 o 4 8 0 133.69 47.12 124.48 o 5 8 0 1.32 13.51 123.41 o 6 8 0 4234.45 4486.03 255.87 o 13 8 0 199.89 149.04 187.41 o 14 8 0 1975.93 1894.36 248.81 o 15 8 0 43.05 -18.42 197.23 o 16 8 0 542.79 820.71 247.27 o 1 9 0 269.64 313.27 148.73 o 2 9 0 3457.78 3500.48 268.91 o 3 9 0 140.85 71.99 150.27 o 4 9 0 3974.15 3986.12 275.97 o 12 9 0 1548.27 1026.08 242.51 o 13 9 0 17.47 18.57 209.51 o 14 9 0 17.65 -56.48 197.23 o 0 10 0 1558.83 1552.85 236.53 o 1 10 0 232.57 308.67 188.33 o 2 10 0 692.13 620.25 200.30 o 3 10 0 577.99 531.69 194.78 o 1 11 0 379.89 447.12 149.80 o -23 0 1 1419.44 1606.42 188.48 o -21 0 1 1680.27 1658.76 179.74 o -19 0 1 1.00 8.94 80.40 o -17 0 1 1827.70 2280.97 189.10 o -15 0 1 11730.21 11206.09 182.18 o -13 0 1 7106.43 7361.68 133.05 o -9 0 1 15570.92 13229.10 168.40 o -7 0 1 55333.45 55352.95 542.42 o -5 0 1 31165.42 35743.10 352.37 o -3 0 1 2163.86 1941.33 55.87 o 3 0 1 50774.98 63945.03 698.00 o 5 0 1 195.80 51.81 21.24 o 7 0 1 51263.08 55103.80 586.82 o 9 0 1 10784.80 11890.78 157.53 o 11 0 1 81.86 97.62 49.12 o 13 0 1 8013.11 7202.55 132.21 o 15 0 1 6071.68 6127.83 272.21 o 17 0 1 558.96 563.20 85.78 o 19 0 1 358.41 503.08 95.83 o 21 0 1 1853.22 1833.28 189.25 o 23 0 1 713.69 1026.69 190.48 o -24 1 1 76.92 127.48 117.83 o -23 1 1 169.79 135.82 108.52 o -22 1 1 461.33 521.22 106.22 o -21 1 1 445.24 519.37 82.78 o -20 1 1 146.27 105.49 68.81 o -19 1 1 2926.36 3198.55 152.20 o -18 1 1 41.28 39.84 57.72 o -17 1 1 2539.41 2691.27 87.16 o -16 1 1 481.94 578.17 48.77 o -15 1 1 145.21 127.02 32.53 o -14 1 1 1634.25 1770.98 56.49 o -13 1 1 5622.64 4948.62 76.55 o -12 1 1 80.50 54.98 19.93 o -11 1 1 18937.96 19630.28 194.20 o -10 1 1 2624.10 2567.01 48.85 o -9 1 1 7641.00 6791.53 115.26 o -8 1 1 2954.15 2173.04 39.61 o -7 1 1 1058.43 654.86 34.07 o -6 1 1 552.42 400.95 22.78 o -5 1 1 16279.57 14756.08 125.19 o -4 1 1 7425.36 8266.67 84.88 o -3 1 1 18891.86 19092.89 198.52 o -2 1 1 8403.06 8437.20 66.31 o 0 1 1 11844.43 12508.46 173.48 o 1 1 1 16355.59 15690.88 187.58 o 2 1 1 23737.71 27545.39 248.20 o 3 1 1 43913.74 44441.16 323.66 o 4 1 1 12798.56 13787.79 116.69 o 5 1 1 29540.42 30633.47 219.72 o 6 1 1 8583.61 9635.62 86.64 o 7 1 1 2076.94 2694.05 41.70 o 8 1 1 8977.07 9986.85 95.47 o 9 1 1 20619.04 19684.48 163.59 o 10 1 1 110.40 60.23 16.92 o 11 1 1 9385.29 8675.09 143.78 o 12 1 1 149.41 50.53 20.07 o 13 1 1 1434.87 1361.29 51.13 o 14 1 1 557.32 577.06 44.97 o 15 1 1 1083.53 1085.30 52.82 o 16 1 1 119.70 105.17 45.24 o 17 1 1 3586.34 3866.22 125.64 o 18 1 1 0.36 -3.14 60.50 o 19 1 1 1906.74 2024.87 102.72 o 20 1 1 143.75 110.36 72.20 o 21 1 1 132.28 36.03 79.58 o 22 1 1 226.88 187.27 103.64 o 23 1 1 762.85 783.29 125.43 o 24 1 1 14.10 -4.61 118.07 o -24 2 1 158.05 100.49 113.83 o -23 2 1 359.38 301.71 111.05 o -22 2 1 17.70 13.40 80.08 o -21 2 1 378.69 483.88 88.67 o -20 2 1 592.54 468.73 78.04 o -19 2 1 3.13 12.62 66.54 o -18 2 1 1885.85 1939.09 85.71 o -17 2 1 1017.35 1336.43 73.38 o -16 2 1 1469.46 1391.71 69.38 o -15 2 1 4424.62 4183.67 97.58 o -14 2 1 202.93 159.52 31.63 o -13 2 1 1945.65 2328.26 66.00 o -12 2 1 3594.32 3381.15 62.34 o -11 2 1 13.58 33.00 21.24 o -10 2 1 1554.91 1255.76 37.92 o -9 2 1 66.80 76.94 19.75 o -8 2 1 73.65 55.49 17.99 o -7 2 1 22672.00 23992.28 247.22 o -6 2 1 19293.57 18487.27 158.08 o -5 2 1 15.10 30.21 12.57 o -4 2 1 33290.79 31874.24 380.45 o -3 2 1 10073.99 11052.50 235.82 o -1 2 1 43134.62 45123.18 481.21 o 0 2 1 414.89 615.79 74.67 o 2 2 1 27531.62 29793.86 273.86 o 3 2 1 859.88 1174.26 38.31 o 4 2 1 6279.25 4745.28 106.43 o 5 2 1 8762.59 9211.72 90.76 o 6 2 1 150.53 130.72 18.97 o 7 2 1 26738.86 26257.37 219.79 o 8 2 1 14848.34 16391.96 166.42 o 9 2 1 1887.99 1777.19 41.17 o 10 2 1 6260.06 5629.97 98.99 o 11 2 1 179.00 176.52 25.33 o 12 2 1 3868.60 4071.35 78.23 o 13 2 1 5721.93 5859.99 100.71 o 14 2 1 3.16 -1.10 30.63 o 15 2 1 4767.52 4974.35 123.00 o 16 2 1 2459.68 2432.49 85.07 o 17 2 1 124.13 107.86 62.26 o 18 2 1 1327.44 1634.47 96.67 o 19 2 1 474.75 465.21 78.22 o 20 2 1 96.63 68.37 74.76 o 21 2 1 704.52 663.79 90.65 o 22 2 1 172.63 113.63 88.77 o 23 2 1 87.92 134.52 96.91 o -23 3 1 44.51 55.34 88.30 o -22 3 1 1042.86 1104.84 107.00 o -21 3 1 132.67 51.36 80.43 o -20 3 1 405.71 420.92 85.23 o -19 3 1 181.86 198.61 63.36 o -18 3 1 630.26 929.75 73.17 o -17 3 1 212.38 177.27 47.10 o -16 3 1 3892.52 3903.26 130.36 o -15 3 1 0.35 7.89 35.62 o -14 3 1 2187.59 2388.39 77.99 o -13 3 1 1136.53 1152.25 97.66 o -12 3 1 36.16 2.77 27.42 o -11 3 1 1275.02 1463.28 48.01 o -10 3 1 1985.51 2013.54 58.79 o -9 3 1 122.40 92.23 20.46 o -8 3 1 40067.03 43670.04 345.95 o -7 3 1 6005.65 6131.02 77.02 o -6 3 1 26282.89 29136.34 238.87 o -5 3 1 4163.11 3499.48 65.73 o -3 3 1 4649.38 4422.21 49.67 o -2 3 1 36510.72 40585.64 310.48 o -1 3 1 4699.61 4491.96 73.82 o 1 3 1 837.58 798.69 34.35 o 2 3 1 10279.58 12363.38 219.08 o 3 3 1 1821.50 1308.32 48.49 o 4 3 1 3129.27 2643.79 48.61 o 6 3 1 26306.42 26906.60 243.19 o 7 3 1 2710.39 3643.69 75.75 o 8 3 1 12723.39 12705.01 121.06 o 9 3 1 3539.82 3504.47 59.70 o 10 3 1 20.71 2.79 21.98 o 11 3 1 3247.59 3374.42 71.52 o 12 3 1 1905.99 1860.14 57.81 o 13 3 1 4.06 2.62 29.92 o 14 3 1 8342.42 9085.19 195.56 o 15 3 1 154.57 103.07 40.48 o 16 3 1 1929.59 1718.14 78.61 o 17 3 1 412.99 368.84 60.23 o 18 3 1 24.35 23.31 66.01 o 19 3 1 273.71 238.00 74.62 o 20 3 1 957.19 1102.68 99.61 o 21 3 1 20.02 -46.95 80.70 o 22 3 1 700.36 868.97 107.53 o 23 3 1 161.71 95.68 95.84 o -23 4 1 25.76 3.60 104.87 o -22 4 1 89.74 63.29 96.36 o -21 4 1 40.66 -2.56 83.38 o -20 4 1 1090.94 1151.53 90.37 o -19 4 1 35.61 61.45 60.76 o -18 4 1 2065.22 2481.93 101.06 o -17 4 1 300.62 156.01 54.67 o -16 4 1 888.45 910.21 68.81 o -15 4 1 36.16 30.29 45.17 o -14 4 1 2546.83 2647.76 88.03 o -13 4 1 0.26 17.80 38.42 o -12 4 1 14838.90 15435.28 216.88 o -11 4 1 769.33 1001.19 63.27 o -10 4 1 10832.44 10548.09 140.99 o -9 4 1 968.95 872.75 39.64 o -8 4 1 1340.23 1279.76 48.29 o -7 4 1 405.93 306.87 36.34 o -6 4 1 9193.40 10073.95 153.79 o -5 4 1 10.87 9.02 16.17 o -4 4 1 16646.34 14505.50 132.16 o -3 4 1 62.54 147.53 22.67 o -2 4 1 8791.85 9933.52 110.70 o -1 4 1 817.97 1188.70 54.10 o 0 4 1 1096.61 1016.49 52.44 o 1 4 1 1438.78 1645.52 48.70 o 2 4 1 14339.35 14526.25 170.54 o 3 4 1 1055.22 1188.64 40.10 o 4 4 1 24349.68 23495.12 197.83 o 5 4 1 142.68 199.90 23.39 o 6 4 1 2604.04 2816.64 60.17 o 7 4 1 18.95 75.00 23.67 o 8 4 1 5022.20 4699.41 94.98 o 9 4 1 1003.91 1037.91 46.25 o 10 4 1 6608.90 6113.63 103.59 o 11 4 1 651.89 701.12 56.29 o 12 4 1 5686.32 5882.60 128.17 o 13 4 1 1.15 12.74 47.42 o 14 4 1 30.09 27.02 50.32 o 15 4 1 68.85 67.44 56.51 o 16 4 1 2853.43 3215.54 116.98 o 17 4 1 320.59 182.41 67.07 o 18 4 1 1967.70 2198.52 151.43 o 19 4 1 47.61 65.67 76.85 o 20 4 1 555.21 458.84 91.97 o 21 4 1 25.81 21.91 91.46 o 22 4 1 85.03 33.38 95.77 o -22 5 1 651.70 883.98 129.85 o -21 5 1 0.46 10.87 93.79 o -20 5 1 158.18 283.77 93.38 o -19 5 1 65.23 39.30 82.65 o -18 5 1 343.72 299.93 80.25 o -17 5 1 1.83 -15.96 61.26 o -16 5 1 3001.32 2899.06 113.99 o -15 5 1 320.43 222.49 63.16 o -14 5 1 3303.73 3458.78 115.39 o -13 5 1 181.04 212.99 84.02 o -12 5 1 949.97 796.98 71.70 o -11 5 1 906.45 1083.93 76.60 o -10 5 1 1729.39 1815.80 77.71 o -9 5 1 75.90 40.74 35.98 o -8 5 1 9933.23 10101.76 141.77 o -7 5 1 5.41 13.11 24.92 o -6 5 1 4971.55 4386.74 67.99 o -5 5 1 798.55 706.50 33.48 o -4 5 1 127.35 102.26 27.22 o -3 5 1 1318.35 1318.34 45.65 o -2 5 1 13994.19 13842.48 203.52 o -1 5 1 49.75 49.96 29.25 o 0 5 1 11903.34 10866.93 199.80 o 1 5 1 162.87 292.72 34.51 o 2 5 1 7014.40 8123.05 121.21 o 3 5 1 64.69 191.48 33.96 o 4 5 1 4428.22 4435.75 79.12 o 5 5 1 157.96 267.89 30.15 o 6 5 1 9149.15 9550.41 125.34 o 7 5 1 0.35 4.79 26.72 o 8 5 1 8637.94 8987.38 124.05 o 9 5 1 837.75 847.89 68.26 o 10 5 1 4.38 1.01 43.72 o 11 5 1 729.86 655.33 62.28 o 12 5 1 879.44 699.77 65.43 o 13 5 1 9.03 9.87 55.21 o 14 5 1 6267.71 6638.08 154.65 o 15 5 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