#------------------------------------------------------------------------------ #$Date: 2016-04-02 19:35:28 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180791 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/22/2012216.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_2012216_Fobs loop_ _publ_author_name 'Zou, Ying-Quan' 'Li, Xia' 'Li, Yan' 'Hu, Huai-Ming' _publ_section_title ; Tetrakis(\m-2,3-dimethoxybenzoato)bis[(2,2'-bipyridine)(2,3-dimethoxybenzoato)lanthanum(III)] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1048 _journal_page_last 1050 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.785 _cell_angle_beta 83.551 _cell_angle_gamma 72.854 _cell_length_a 11.0203 _cell_length_b 12.2390 _cell_length_c 15.3540 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file na1525Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.07 _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 12408.07 14463.39 64.23 o 2 0 0 896.78 1144.20 10.96 o 3 0 0 10118.08 12267.55 42.82 o 4 0 0 20783.33 23311.36 67.99 o 5 0 0 3891.05 4359.64 33.69 o 6 0 0 364.20 420.91 13.19 o 7 0 0 92.42 95.18 8.93 o 8 0 0 2216.15 2217.16 32.27 o 9 0 0 1420.95 1445.77 28.62 o 10 0 0 430.60 435.92 18.47 o 11 0 0 68.46 83.82 14.00 o 12 0 0 17.23 24.56 15.02 o -12 1 0 384.96 318.82 19.48 o -11 1 0 91.88 98.63 12.99 o -10 1 0 55.43 80.77 11.36 o -9 1 0 2734.34 2716.61 38.56 o -8 1 0 3215.85 3332.54 39.78 o -7 1 0 527.44 605.99 17.05 o -6 1 0 220.96 243.33 12.58 o -5 1 0 1367.87 1467.89 20.90 o -4 1 0 3034.45 3307.38 26.99 o -3 1 0 3372.02 3689.72 25.17 o -2 1 0 4331.77 5299.88 25.37 o -1 1 0 1235.02 1527.15 7.61 o 0 1 0 9283.53 8260.95 12.77 o 1 1 0 9715.36 11708.03 78.03 o 2 1 0 36126.93 40576.82 60.88 o 3 1 0 1372.72 1521.06 15.42 o 4 1 0 4893.86 5635.75 33.08 o 5 1 0 11568.21 13239.66 57.43 o 6 1 0 5674.82 6114.90 43.84 o 7 1 0 99.29 89.09 8.52 o 8 1 0 11.43 17.45 8.12 o 9 1 0 940.43 892.75 24.96 o 10 1 0 2262.73 2136.59 36.53 o 11 1 0 415.33 471.03 20.29 o 12 1 0 241.27 238.66 18.26 o -11 2 0 569.49 525.83 24.35 o -10 2 0 1.72 -7.10 12.58 o -9 2 0 1.34 8.73 7.71 o -8 2 0 391.57 361.24 15.83 o -7 2 0 981.54 1027.10 21.72 o -6 2 0 1233.64 1379.61 22.73 o -5 2 0 1456.91 1643.03 22.53 o -4 2 0 21.13 22.93 4.67 o -3 2 0 2923.96 3351.82 25.77 o -2 2 0 1991.39 2365.51 19.08 o -1 2 0 8218.71 8954.90 22.46 o 0 2 0 4765.31 4768.95 46.07 o 1 2 0 1816.55 2192.39 9.69 o 2 2 0 6482.87 7473.61 28.41 o 3 2 0 20003.60 22531.45 58.24 o 4 2 0 4096.68 4708.30 30.24 o 5 2 0 678.40 847.49 15.63 o 6 2 0 4782.66 4980.45 39.37 o 7 2 0 6414.57 7044.18 51.14 o 8 2 0 1726.77 1741.66 28.41 o 9 2 0 46.08 41.60 8.93 o 10 2 0 1064.77 1003.76 26.18 o 11 2 0 594.94 532.52 21.92 o 12 2 0 495.33 435.11 21.51 o -11 3 0 360.44 344.80 17.66 o -10 3 0 1070.86 984.28 26.18 o -9 3 0 770.94 812.59 22.73 o -8 3 0 284.44 295.89 14.00 o -7 3 0 448.82 465.96 15.83 o -6 3 0 1681.42 1779.21 25.98 o -5 3 0 2168.69 2325.13 27.40 o -4 3 0 769.67 914.47 16.24 o -3 3 0 106.34 129.07 6.90 o -2 3 0 6027.86 6592.43 34.70 o -1 3 0 8601.93 9522.54 154.85 o 0 3 0 7599.91 6684.49 19.87 o 1 3 0 3837.93 3677.72 33.49 o 2 3 0 11996.23 13118.50 42.01 o 3 3 0 2609.23 2836.95 22.12 o 4 3 0 5381.90 5785.53 34.30 o 5 3 0 5567.45 6497.86 40.59 o 6 3 0 0.16 -2.23 4.67 o 7 3 0 513.51 540.64 15.42 o 8 3 0 3613.09 4074.30 42.42 o 9 3 0 2975.30 2906.77 39.17 o 10 3 0 16.20 23.74 10.76 o 11 3 0 73.69 46.47 12.99 o 12 3 0 479.20 412.18 20.90 o -10 4 0 646.28 594.22 20.90 o -9 4 0 2062.69 1925.74 33.49 o -8 4 0 837.49 817.86 21.51 o -7 4 0 132.95 134.55 9.74 o -6 4 0 638.72 660.99 18.06 o -5 4 0 1108.77 1174.64 20.29 o -4 4 0 4860.87 5508.30 39.78 o -3 4 0 657.27 741.96 14.41 o -2 4 0 3268.41 3941.37 29.02 o -1 4 0 729.97 689.48 12.99 o 0 4 0 8062.50 7110.75 43.43 o 1 4 0 2591.86 2169.39 68.49 o 2 4 0 2.48 3.04 2.84 o 3 4 0 1711.93 1841.11 19.08 o 4 4 0 11571.05 13062.49 53.37 o 5 4 0 12327.91 13522.15 59.26 o 6 4 0 1559.71 1643.85 23.14 o 7 4 0 107.36 128.06 9.54 o 8 4 0 823.15 965.00 21.51 o 9 4 0 3493.73 3516.82 42.42 o 10 4 0 1264.20 1304.12 28.82 o 11 4 0 505.56 430.65 19.89 o 12 4 0 5.91 0.41 11.97 o 13 4 0 196.07 213.90 19.08 o -10 5 0 21.00 11.77 12.18 o -9 5 0 629.56 554.85 18.87 o -8 5 0 1540.81 1408.43 26.79 o -7 5 0 2504.45 2505.95 33.69 o -6 5 0 260.73 246.58 12.38 o -5 5 0 424.49 432.68 15.02 o -4 5 0 3848.82 4188.97 35.92 o -3 5 0 3041.02 3230.26 29.83 o -2 5 0 2566.73 2597.89 25.37 o -1 5 0 15.61 9.80 2.57 o 0 5 0 521.87 476.17 7.10 o 1 5 0 7372.96 6008.26 55.20 o 2 5 0 5012.98 4859.09 30.44 o 3 5 0 199.53 210.45 8.12 o 4 5 0 17.92 31.86 5.28 o 5 5 0 1684.62 1864.45 23.14 o 6 5 0 4138.78 4697.14 39.57 o 7 5 0 919.52 857.84 18.87 o 8 5 0 666.04 684.53 18.67 o 9 5 0 931.84 882.81 22.32 o 10 5 0 507.30 554.24 19.89 o 11 5 0 907.48 815.02 25.98 o 12 5 0 198.87 162.96 16.03 o -9 6 0 2.51 2.64 6.70 o -8 6 0 433.42 467.99 16.84 o -7 6 0 940.81 1003.96 22.12 o -6 6 0 606.69 620.60 17.05 o -5 6 0 471.55 510.61 15.02 o -4 6 0 148.51 181.84 9.54 o -3 6 0 1437.41 1435.22 21.11 o -2 6 0 2435.06 2567.04 26.38 o -1 6 0 1610.41 1561.66 23.24 o 0 6 0 103.74 136.91 9.54 o 1 6 0 2483.23 2218.17 32.88 o 2 6 0 4158.15 3847.82 28.82 o 3 6 0 4364.95 4412.81 31.86 o 4 6 0 2019.44 1985.20 22.93 o 5 6 0 222.25 227.70 9.54 o 6 6 0 1549.55 1622.33 23.95 o 7 6 0 1305.72 1274.69 23.14 o 8 6 0 2852.49 3062.02 37.14 o 9 6 0 40.09 23.95 8.52 o 10 6 0 117.78 115.27 13.19 o 11 6 0 523.31 530.70 20.70 o 12 6 0 617.77 643.74 24.56 o -8 7 0 0.30 3.45 6.09 o -7 7 0 458.45 396.35 15.63 o -6 7 0 997.06 1034.00 21.31 o -5 7 0 1662.39 1689.31 25.37 o -4 7 0 410.69 438.36 13.19 o -3 7 0 150.51 141.05 7.91 o -2 7 0 936.27 949.57 17.05 o -1 7 0 2822.05 2805.55 19.37 o 0 7 0 4690.54 4493.58 108.37 o 1 7 0 21.95 27.66 3.51 o 2 7 0 54.09 46.27 6.49 o 3 7 0 1646.86 1546.23 20.09 o 4 7 0 1572.23 1526.54 21.11 o 5 7 0 758.85 788.84 16.03 o 6 7 0 991.94 1062.41 20.29 o 7 7 0 862.17 867.99 19.69 o 8 7 0 1933.88 1974.85 30.24 o 9 7 0 471.73 452.56 17.66 o 10 7 0 62.35 90.92 12.38 o 11 7 0 3.99 20.29 9.54 o 12 7 0 267.67 255.71 17.45 o -7 8 0 5.93 8.73 6.49 o -6 8 0 153.79 152.41 9.74 o -5 8 0 889.09 863.32 18.87 o -4 8 0 1419.33 1551.71 23.95 o -3 8 0 474.74 466.97 13.80 o -2 8 0 13.52 17.05 5.28 o -1 8 0 609.15 598.25 9.83 o 0 8 0 2349.61 2049.99 28.72 o 1 8 0 965.80 834.62 16.24 o 2 8 0 1498.41 1371.90 18.87 o 3 8 0 40.64 48.10 5.48 o 4 8 0 733.10 692.24 15.02 o 5 8 0 1865.49 1783.67 24.15 o 6 8 0 950.29 976.16 19.48 o 7 8 0 182.23 164.18 10.76 o 8 8 0 234.08 205.58 11.77 o 9 8 0 435.31 404.26 16.84 o 10 8 0 528.49 564.39 19.28 o 11 8 0 98.72 118.52 11.77 o 12 8 0 9.54 5.68 9.94 o -6 9 0 109.55 121.56 9.74 o -5 9 0 86.75 90.92 8.32 o -4 9 0 710.50 762.66 17.86 o -3 9 0 1363.83 1434.61 22.53 o -2 9 0 1532.87 1562.67 22.93 o -1 9 0 318.86 333.42 7.82 o 0 9 0 214.95 202.34 13.70 o 1 9 0 1855.40 1593.26 20.19 o 2 9 0 1597.34 1383.27 19.89 o 3 9 0 694.59 631.76 14.00 o 4 9 0 56.24 67.58 6.49 o 5 9 0 172.05 185.08 9.54 o 6 9 0 1004.93 967.23 19.89 o 7 9 0 1377.60 1420.81 24.76 o 8 9 0 523.00 543.28 16.84 o 9 9 0 47.12 57.43 8.93 o 10 9 0 483.55 475.70 19.89 o 11 9 0 343.35 381.13 17.45 o -5 10 0 174.12 174.33 10.15 o -4 10 0 53.96 54.59 6.90 o -3 10 0 426.77 413.19 12.99 o -2 10 0 897.94 997.27 18.67 o -1 10 0 1086.27 1096.42 13.49 o 0 10 0 317.21 326.20 8.93 o 1 10 0 143.20 125.23 5.09 o 2 10 0 674.67 626.29 13.80 o 3 10 0 1686.12 1639.99 22.32 o 4 10 0 448.15 420.09 12.38 o 5 10 0 73.19 85.44 8.12 o 6 10 0 909.10 894.17 19.69 o 7 10 0 887.17 899.04 21.31 o 8 10 0 496.34 513.85 16.64 o 9 10 0 121.40 128.87 10.76 o 10 10 0 25.85 9.13 8.12 o -4 11 0 190.75 210.86 10.55 o -3 11 0 32.46 35.72 5.68 o -2 11 0 405.27 420.09 13.80 o -1 11 0 497.23 516.22 9.61 o 0 11 0 320.75 322.51 16.64 o 1 11 0 142.06 133.94 6.03 o 2 11 0 92.55 87.67 7.10 o 3 11 0 384.35 368.34 11.36 o 4 11 0 1958.13 1786.52 24.35 o 5 11 0 860.51 884.84 18.47 o 6 11 0 0.39 14.00 6.09 o 7 11 0 39.44 42.21 6.70 o 8 11 0 384.31 393.10 16.03 o 9 11 0 378.32 400.21 16.03 o 10 11 0 82.41 97.21 11.36 o -2 12 0 51.08 60.48 7.91 o -1 12 0 171.05 181.31 6.67 o 0 12 0 492.24 499.06 9.47 o 1 12 0 476.46 487.80 9.46 o 2 12 0 116.23 106.34 7.10 o 3 12 0 1.63 6.49 3.65 o 4 12 0 213.23 211.06 9.94 o 5 12 0 330.40 332.22 12.38 o 6 12 0 1015.87 1049.02 20.70 o 7 12 0 158.92 160.12 10.96 o 8 12 0 78.24 74.28 9.54 o 1 13 0 336.94 360.86 8.39 o 2 13 0 430.89 461.49 12.58 o 3 13 0 253.17 249.01 10.35 o 4 13 0 27.03 23.14 4.87 o 5 13 0 139.64 157.08 9.13 o 6 13 0 236.33 263.42 11.97 o -4 -13 1 0.59 -2.44 4.26 o -3 -13 1 164.93 188.53 10.55 o -8 -12 1 130.18 152.41 10.76 o -7 -12 1 35.48 36.12 8.12 o -6 -12 1 710.16 715.38 17.66 o -5 -12 1 463.78 498.63 15.83 o -4 -12 1 333.78 336.68 11.77 o -3 -12 1 21.68 23.14 5.89 o -2 -12 1 77.20 66.36 6.70 o -1 -12 1 413.19 419.11 18.77 o 0 -12 1 561.91 570.53 10.18 o 1 -12 1 212.58 224.64 15.42 o -9 -11 1 454.76 458.45 17.25 o -8 -11 1 827.66 832.07 20.50 o -7 -11 1 371.18 359.21 14.00 o -6 -11 1 0.10 -1.22 4.67 o -5 -11 1 159.39 154.85 9.34 o -4 -11 1 931.48 913.25 18.06 o -3 -11 1 516.07 485.85 13.60 o -2 -11 1 154.70 145.31 7.91 o -1 -11 1 2.71 -1.87 2.97 o 0 -11 1 164.08 171.73 13.60 o 1 -11 1 493.16 544.48 10.12 o 2 -11 1 359.07 382.14 12.79 o 3 -11 1 81.37 78.54 7.10 o -10 -10 1 280.55 284.73 15.63 o -9 -10 1 5.05 4.06 8.32 o -8 -10 1 560.36 592.60 18.67 o -7 -10 1 1026.27 1028.32 21.51 o -6 -10 1 1495.17 1548.26 24.76 o -5 -10 1 230.82 230.75 10.55 o -4 -10 1 591.15 591.18 14.81 o -3 -10 1 1745.36 1583.57 22.53 o -2 -10 1 861.45 760.43 15.42 o -1 -10 1 193.50 186.09 10.65 o 0 -10 1 59.03 58.51 4.36 o 1 -10 1 559.06 529.03 10.45 o 2 -10 1 946.62 1068.70 19.89 o 3 -10 1 1007.08 1089.20 20.29 o 4 -10 1 100.99 124.20 9.34 o 5 -10 1 27.00 29.43 7.10 o -11 -9 1 390.80 381.53 18.26 o -10 -9 1 514.80 521.77 18.87 o -9 -9 1 405.93 367.53 15.22 o -8 -9 1 9.70 21.51 7.10 o -7 -9 1 1020.94 1027.91 21.72 o -6 -9 1 1462.08 1482.30 24.15 o -5 -9 1 936.73 925.83 18.87 o -4 -9 1 96.23 113.65 8.12 o -3 -9 1 570.06 508.37 13.19 o -2 -9 1 1724.26 1473.17 20.90 o -1 -9 1 1621.65 1423.95 48.00 o 0 -9 1 389.48 357.25 7.81 o 1 -9 1 194.17 198.17 6.38 o 2 -9 1 1124.44 1162.46 20.09 o 3 -9 1 819.15 869.82 18.06 o 4 -9 1 661.39 703.00 17.66 o 5 -9 1 315.37 320.04 12.58 o 6 -9 1 32.00 16.03 9.74 o -11 -8 1 41.76 38.15 10.15 o -10 -8 1 369.27 342.16 16.64 o -9 -8 1 765.90 707.06 21.11 o -8 -8 1 672.97 723.90 19.89 o -7 -8 1 138.37 175.55 12.38 o -6 -8 1 170.76 167.83 9.94 o -5 -8 1 2555.13 2514.68 28.82 o -4 -8 1 1919.86 1826.09 23.54 o -3 -8 1 542.88 491.33 12.58 o -2 -8 1 224.42 222.02 8.73 o -1 -8 1 1943.45 1711.57 25.27 o 0 -8 1 1662.61 1548.74 36.02 o 1 -8 1 1319.59 1288.79 35.92 o 2 -8 1 4.18 11.36 4.26 o 3 -8 1 429.99 458.65 13.39 o 4 -8 1 1224.40 1256.43 22.12 o 5 -8 1 701.80 715.58 18.06 o 6 -8 1 81.56 71.23 10.15 o 7 -8 1 0.98 11.36 5.89 o -12 -7 1 615.40 573.32 23.34 o -11 -7 1 141.30 135.16 12.79 o -10 -7 1 48.26 37.54 10.15 o -9 -7 1 349.63 366.31 17.45 o -8 -7 1 2559.40 2539.64 34.50 o -7 -7 1 1166.43 1097.52 21.72 o -6 -7 1 802.99 852.97 18.47 o -5 -7 1 767.40 756.98 16.44 o -4 -7 1 2723.02 2661.41 27.40 o -3 -7 1 865.19 778.70 14.81 o -2 -7 1 540.89 508.58 11.97 o -1 -7 1 123.12 119.33 4.66 o 0 -7 1 582.99 522.28 8.61 o 1 -7 1 2182.78 2101.74 20.29 o 2 -7 1 1252.36 1238.77 19.69 o 3 -7 1 570.46 616.75 14.81 o 4 -7 1 171.44 184.48 9.74 o 5 -7 1 1072.50 1142.17 21.92 o 6 -7 1 708.97 675.40 17.86 o 7 -7 1 431.78 418.47 15.63 o 8 -7 1 1.66 17.05 5.89 o -12 -6 1 539.22 508.78 23.34 o -11 -6 1 356.92 369.97 20.50 o -10 -6 1 570.51 537.60 20.90 o -9 -6 1 13.37 9.34 8.12 o -8 -6 1 1575.51 1446.18 26.38 o -7 -6 1 2070.46 1952.12 28.41 o -6 -6 1 3966.11 4075.93 37.95 o -5 -6 1 906.60 910.00 17.25 o -4 -6 1 1923.39 1896.92 23.14 o -3 -6 1 5745.35 5344.73 35.72 o -2 -6 1 7522.43 6666.91 38.56 o -1 -6 1 2157.90 1874.24 36.33 o 0 -6 1 724.89 729.38 9.47 o 1 -6 1 277.91 254.42 6.67 o 2 -6 1 2427.35 2484.03 26.18 o 3 -6 1 1194.44 1187.02 19.28 o 4 -6 1 489.45 480.57 13.80 o 5 -6 1 265.26 248.00 11.57 o 6 -6 1 917.06 926.03 20.90 o 7 -6 1 998.62 1012.49 22.53 o 8 -6 1 426.52 430.24 16.24 o 9 -6 1 24.59 12.18 11.36 o -12 -5 1 227.36 223.85 19.08 o -11 -5 1 945.89 927.86 29.22 o -10 -5 1 1788.29 1612.59 32.67 o -9 -5 1 897.27 911.62 22.93 o -8 -5 1 49.90 91.12 9.54 o -7 -5 1 2848.42 3007.63 34.30 o -6 -5 1 4610.03 4826.62 40.39 o -5 -5 1 5603.46 5583.80 39.78 o -4 -5 1 895.75 859.06 15.22 o -3 -5 1 1059.18 962.56 15.02 o -2 -5 1 6252.30 5663.76 33.49 o -1 -5 1 3956.49 3264.72 54.90 o 0 -5 1 2081.38 1666.11 23.95 o 1 -5 1 3.32 2.86 3.65 o 2 -5 1 377.72 425.57 11.16 o 3 -5 1 1124.70 1173.62 18.67 o 4 -5 1 1427.73 1433.60 22.12 o 5 -5 1 1087.72 1124.92 20.90 o 6 -5 1 209.26 218.37 11.57 o 7 -5 1 995.00 973.12 22.53 o 8 -5 1 1159.74 1143.99 25.17 o 9 -5 1 702.98 654.09 20.90 o 10 -5 1 97.97 97.82 11.16 o -12 -4 1 1.72 2.44 10.15 o -11 -4 1 341.69 320.45 17.25 o -10 -4 1 877.65 834.30 24.15 o -9 -4 1 2073.97 2218.99 35.31 o -8 -4 1 2000.01 1907.88 30.24 o -7 -4 1 200.07 217.56 12.58 o -6 -4 1 1297.50 1391.38 22.12 o -5 -4 1 4425.39 4554.06 35.31 o -4 -4 1 12619.37 12944.17 54.19 o -3 -4 1 694.73 686.97 12.38 o -2 -4 1 79.92 85.64 5.07 o -1 -4 1 2324.65 1993.82 56.01 o 0 -4 1 15188.63 13087.51 170.37 o 1 -4 1 4849.06 4965.42 30.44 o 2 -4 1 3.74 18.87 4.06 o 3 -4 1 63.83 62.91 6.29 o 4 -4 1 4355.02 4823.77 37.75 o 5 -4 1 2505.01 2757.60 30.85 o 6 -4 1 646.98 612.08 16.44 o 7 -4 1 345.28 360.43 14.41 o 8 -4 1 343.69 315.58 14.61 o 9 -4 1 1004.17 938.82 24.56 o 10 -4 1 414.65 375.85 18.26 o -12 -3 1 651.17 674.38 27.40 o -11 -3 1 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