#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/66/2016672.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_2016672_Fobs loop_ _publ_author_name 'Koner, Rajesh' 'Goldberg, Israel' _publ_section_title ; The first coordination polymer of lanthanum(III) with a naphthalene-1,4,5,8-tetracarboxylic 1,8-anhydride derivative ; _journal_coeditor_code GD3220 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m264 _journal_page_last m266 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.363 _cell_angle_beta 98.923 _cell_angle_gamma 94.551 _cell_length_a 6.6222 _cell_length_b 9.4831 _cell_length_c 20.5543 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7609 _[local]_cod_data_source_file gd3220IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ra2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 181.47 _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 1436.16 1311.47 38.22 o 2 0 0 16235.33 16221.54 388.64 o 3 0 0 10706.92 10390.78 260.18 o 4 0 0 363.52 365.73 13.95 o 5 0 0 123.61 108.39 10.19 o 6 0 0 1491.26 1483.57 42.13 o 7 0 0 2960.87 3067.66 66.97 o 8 0 0 530.03 633.99 59.44 o -8 1 0 649.73 590.31 55.49 o -7 1 0 353.59 374.60 18.57 o -6 1 0 4186.92 4434.79 90.74 o -5 1 0 633.47 654.45 19.64 o -4 1 0 222.97 299.33 10.96 o -3 1 0 2353.06 2335.21 67.70 o -2 1 0 3345.94 3104.97 67.37 o -1 1 0 700.58 742.14 23.00 o 1 1 0 6724.20 6862.42 138.31 o 2 1 0 774.14 811.11 17.49 o 3 1 0 3635.98 3798.65 85.16 o 4 1 0 427.46 426.82 14.27 o 5 1 0 2015.33 2003.81 41.23 o 6 1 0 261.61 231.03 9.34 o 7 1 0 1564.01 1576.64 68.58 o 8 1 0 1745.51 1967.89 122.59 o -8 2 0 1636.75 1780.19 110.94 o -7 2 0 27.20 25.67 11.18 o -6 2 0 3554.63 3853.26 83.39 o -5 2 0 5809.50 6027.79 114.73 o -4 2 0 1296.85 1354.91 31.79 o -3 2 0 2727.88 2819.89 63.18 o -2 2 0 10156.18 9668.24 194.37 o -1 2 0 2781.33 2986.35 80.75 o 0 2 0 140.07 174.08 10.13 o 1 2 0 3474.45 3699.94 101.56 o 2 2 0 8132.51 7790.06 135.51 o 3 2 0 1597.93 1532.01 35.30 o 4 2 0 547.75 616.24 24.77 o 5 2 0 5950.97 5957.96 158.50 o 6 2 0 1523.35 1535.02 51.89 o 7 2 0 528.08 488.36 46.23 o 8 2 0 2986.04 2997.90 155.52 o -7 3 0 1189.05 1248.30 42.04 o -6 3 0 38.47 11.60 8.83 o -5 3 0 1197.49 1211.96 34.74 o -4 3 0 3800.03 3646.45 82.28 o -3 3 0 2660.53 2824.99 77.52 o -2 3 0 70.11 68.74 6.36 o -1 3 0 2827.37 2833.15 83.76 o 0 3 0 1084.20 1101.05 38.21 o 1 3 0 6377.38 6559.02 177.18 o 2 3 0 4978.08 4829.16 92.02 o 3 3 0 2713.97 2643.38 65.13 o 4 3 0 1336.53 1381.89 47.80 o 5 3 0 4995.35 5076.29 142.20 o 6 3 0 1190.86 1280.38 50.13 o 7 3 0 140.77 145.72 36.60 o 8 3 0 360.88 262.05 50.33 o -7 4 0 1670.94 1733.54 54.33 o -6 4 0 1691.39 1698.56 52.20 o -5 4 0 354.69 352.64 16.94 o -4 4 0 3109.00 3109.25 73.84 o -3 4 0 2251.47 2263.43 46.56 o -2 4 0 2342.93 2464.94 70.51 o -1 4 0 3821.07 3941.91 113.26 o 0 4 0 20726.04 21262.41 528.90 o 1 4 0 7580.40 7195.46 154.65 o 2 4 0 44.54 68.74 6.36 o 3 4 0 6552.27 6455.29 118.72 o 4 4 0 1197.45 1122.16 43.72 o 5 4 0 834.35 746.33 35.13 o 6 4 0 998.85 972.57 42.49 o 7 4 0 1518.50 1648.32 106.75 o -7 5 0 202.41 187.76 21.56 o -6 5 0 2819.64 3047.49 83.70 o -5 5 0 3436.12 3619.84 93.52 o -4 5 0 102.06 103.65 10.36 o -3 5 0 1886.03 1944.97 42.32 o -2 5 0 1269.13 1154.53 33.26 o -1 5 0 1647.08 1858.77 47.99 o 0 5 0 184.30 288.15 14.00 o 1 5 0 525.15 466.56 17.41 o 2 5 0 2493.25 2522.45 63.62 o 3 5 0 1934.34 1829.10 40.22 o 4 5 0 2024.18 1978.12 53.77 o 5 5 0 980.20 982.17 43.30 o 6 5 0 207.54 203.87 22.74 o 7 5 0 266.37 177.14 35.76 o -7 6 0 554.96 528.16 45.87 o -6 6 0 956.27 939.93 34.71 o -5 6 0 5528.00 6005.47 144.26 o -4 6 0 4858.58 4974.26 104.22 o -3 6 0 567.49 587.52 22.79 o -2 6 0 6099.80 6276.15 141.39 o -1 6 0 3202.90 3231.35 77.46 o 0 6 0 38.83 34.94 8.06 o 1 6 0 857.40 842.57 27.30 o 2 6 0 4480.94 4488.63 106.72 o 3 6 0 1964.19 1918.82 43.72 o 4 6 0 951.49 957.07 33.25 o 5 6 0 1488.77 1457.81 57.89 o 6 6 0 1546.99 1541.04 100.20 o 7 6 0 107.35 113.04 46.32 o -7 7 0 1260.62 1180.77 76.50 o -6 7 0 73.35 43.33 18.19 o -5 7 0 1278.41 1281.76 45.35 o -4 7 0 3189.89 3319.21 79.61 o -3 7 0 636.12 675.73 26.94 o -2 7 0 754.46 828.70 30.94 o -1 7 0 1447.32 1633.54 45.76 o 0 7 0 3393.05 3402.65 86.20 o 1 7 0 1595.66 1523.01 45.69 o 2 7 0 1341.12 1441.73 44.46 o 3 7 0 4531.01 4469.36 96.22 o 4 7 0 89.99 101.71 8.32 o 5 7 0 2460.81 2375.25 96.34 o 6 7 0 1828.69 1816.00 110.41 o -7 8 0 1754.71 1611.90 104.78 o -6 8 0 1595.88 1572.08 95.12 o -5 8 0 0.69 -6.08 14.20 o -4 8 0 1521.09 1551.60 46.11 o -3 8 0 1472.57 1535.02 51.89 o -2 8 0 272.65 254.65 18.07 o -1 8 0 1614.96 1670.99 51.78 o 0 8 0 4948.90 5251.43 133.51 o 1 8 0 5628.89 5443.69 140.18 o 2 8 0 115.86 134.59 13.58 o 3 8 0 5677.98 5666.82 125.69 o 4 8 0 1502.51 1450.50 40.93 o 5 8 0 206.38 137.72 24.55 o 6 8 0 908.29 814.94 75.05 o -6 9 0 1467.98 1407.69 100.81 o -5 9 0 1591.27 1426.47 102.21 o -4 9 0 53.36 26.56 15.33 o -3 9 0 1312.81 1349.97 94.49 o -2 9 0 2121.93 2119.70 75.11 o -1 9 0 49.31 45.63 13.74 o 0 9 0 2501.16 2417.53 80.21 o 1 9 0 3841.94 3986.63 118.75 o 2 9 0 73.27 44.22 13.40 o 3 9 0 1068.31 1063.16 37.55 o 4 9 0 665.87 706.50 37.24 o 5 9 0 545.50 502.03 39.99 o -5 10 0 1937.11 1851.34 127.99 o -4 10 0 395.99 430.79 52.98 o -3 10 0 278.34 190.40 31.25 o -2 10 0 1894.43 1822.55 121.26 o -1 10 0 1464.41 1606.51 77.70 o 0 10 0 95.70 81.18 23.34 o 1 10 0 2370.16 2503.20 105.62 o 2 10 0 2340.90 2499.36 84.44 o 3 10 0 297.53 319.92 29.52 o 4 10 0 75.99 81.71 26.89 o -4 11 0 997.41 988.79 76.65 o -3 11 0 271.39 235.13 43.55 o -2 11 0 159.39 100.94 28.73 o -1 11 0 1131.02 1174.84 99.32 o 0 11 0 1184.71 1151.93 95.75 o 1 11 0 57.41 61.16 23.71 o 2 11 0 951.44 925.28 53.12 o 3 11 0 1854.24 1839.79 94.66 o -2 12 0 226.75 216.68 40.12 o -1 12 0 620.23 511.97 58.63 o 0 12 0 681.90 631.09 55.93 o 1 12 0 1726.50 2067.01 125.64 o -1 -12 1 777.43 731.72 53.47 o 0 -12 1 142.98 99.02 32.27 o 1 -12 1 1568.81 1499.13 118.89 o 2 -12 1 1046.18 845.36 87.05 o -3 -11 1 657.85 681.23 47.09 o -2 -11 1 421.63 362.44 36.54 o -1 -11 1 1411.96 1468.08 76.47 o 0 -11 1 401.08 451.75 65.26 o 1 -11 1 4.82 30.44 31.98 o 2 -11 1 1230.43 1222.67 94.62 o 3 -11 1 580.99 603.44 63.17 o 4 -11 1 229.16 137.95 42.60 o -4 -10 1 780.99 764.79 54.13 o -3 -10 1 2492.36 2684.98 117.34 o -2 -10 1 1347.83 1396.19 54.50 o -1 -10 1 1414.38 1519.26 71.81 o 0 -10 1 1186.18 1351.39 67.02 o 1 -10 1 206.58 206.35 26.19 o 2 -10 1 508.54 520.25 50.34 o 3 -10 1 1616.57 1621.93 112.07 o 4 -10 1 1755.69 1776.95 103.55 o 5 -10 1 63.47 58.49 70.15 o -5 -9 1 1138.46 1102.32 89.84 o -4 -9 1 71.29 50.15 20.93 o -3 -9 1 885.55 922.36 36.14 o -2 -9 1 5239.46 5354.85 123.59 o -1 -9 1 105.83 82.23 16.01 o 0 -9 1 3868.72 3877.12 103.96 o 1 -9 1 1385.61 1372.63 52.61 o 2 -9 1 96.41 117.99 15.85 o 3 -9 1 90.77 106.80 20.04 o 4 -9 1 484.81 475.30 28.87 o 5 -9 1 1090.25 1073.20 82.99 o 6 -9 1 126.68 76.25 37.54 o -6 -8 1 629.32 621.49 68.89 o -5 -8 1 1718.91 1525.26 72.70 o -4 -8 1 71.21 74.42 8.11 o -3 -8 1 63.55 70.49 10.63 o -2 -8 1 1447.50 1493.19 41.53 o -1 -8 1 2667.03 2772.20 76.79 o 0 -8 1 0.54 -3.12 11.32 o 1 -8 1 2766.20 2936.23 83.19 o 2 -8 1 4709.19 4916.23 125.14 o 3 -8 1 1360.92 1328.90 47.58 o 4 -8 1 525.80 497.73 23.55 o 5 -8 1 3294.40 3484.87 116.69 o 6 -8 1 1838.67 1843.91 120.32 o -6 -7 1 16.86 30.34 28.01 o -5 -7 1 361.56 314.45 29.27 o -4 -7 1 1823.19 1862.91 44.73 o -3 -7 1 1334.91 1217.98 34.16 o -2 -7 1 2343.04 2426.03 65.23 o -1 -7 1 67.57 74.58 11.10 o 0 -7 1 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