#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230712.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_2230712_Fobs loop_ _publ_author_name 'Huang, Jing' 'Zhang, Jin' 'Chen, Hong-Ji' _publ_section_title ; Tetrakis(\m-5-bromonicotinato)-\k^3^O,O':O';\k^3^O:O,O';\k^4^O:O'-bis[diaqua(5-bromonicotinato-\k^2^O,O')neodymium(III)] dihydrate ; _journal_coeditor_code HY2440 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m974 _journal_volume 67 _journal_year 2011 _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 102.478 _cell_angle_gamma 90.000 _cell_length_a 11.5278 _cell_length_b 16.6616 _cell_length_c 12.2711 _exptl_crystal_F_000 1524.00 _reflns_d_resolution_high 0.7805 _[local]_cod_data_source_file hy2440Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12101m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 525.64 _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 11613.63 12020.96 653.27 o 4 0 0 15335.50 14434.56 253.46 o 6 0 0 623.09 970.97 130.86 o 8 0 0 890.38 896.93 67.73 o 10 0 0 1903.07 1702.05 153.92 o 12 0 0 33561.68 32642.54 909.51 o 14 0 0 386.02 268.60 166.92 o 1 1 0 33365.44 33476.61 522.27 o 2 1 0 1.93 92.47 23.69 o 3 1 0 62374.97 63407.66 834.60 o 4 1 0 4295.45 4247.36 69.30 o 5 1 0 5122.96 4987.41 83.30 o 6 1 0 7689.98 8346.78 125.92 o 7 1 0 1564.20 1538.18 50.72 o 8 1 0 28.51 41.40 41.44 o 9 1 0 10426.68 9507.45 242.00 o 10 1 0 1416.82 1424.89 113.80 o 11 1 0 843.50 817.13 110.61 o 12 1 0 3.36 8.00 89.27 o 13 1 0 12368.68 12393.59 337.86 o 14 1 0 78.20 -96.10 96.10 o 0 2 0 66846.60 52197.73 2615.77 o 1 2 0 217.55 263.76 11.47 o 2 2 0 5848.09 5948.89 89.16 o 3 2 0 276294.03 251218.84 2678.87 o 4 2 0 8153.10 7606.73 126.75 o 5 2 0 3575.44 3675.65 68.13 o 6 2 0 2855.03 2534.68 59.33 o 7 2 0 4697.03 4539.59 87.96 o 8 2 0 1410.59 1321.07 67.40 o 9 2 0 19588.43 18216.99 381.42 o 10 2 0 7652.26 7295.23 328.48 o 11 2 0 1725.58 1660.55 166.54 o 12 2 0 7310.93 7317.60 305.55 o 13 2 0 1497.07 1432.14 183.99 o 14 2 0 58.10 37.50 111.18 o 1 3 0 501.35 608.87 39.21 o 2 3 0 531.47 535.13 27.68 o 3 3 0 10995.64 10769.21 156.19 o 4 3 0 2407.18 2499.94 49.79 o 5 3 0 2603.22 2414.11 70.18 o 6 3 0 645.53 578.70 47.33 o 7 3 0 25043.43 23826.81 298.46 o 8 3 0 83.52 105.29 44.42 o 9 3 0 17448.25 17052.71 288.74 o 10 3 0 4258.80 4057.33 159.26 o 11 3 0 1168.53 1236.37 129.20 o 12 3 0 1109.09 836.96 125.06 o 13 3 0 4105.28 3797.92 187.64 o 14 3 0 675.20 830.90 138.53 o 0 4 0 27825.98 29470.83 475.15 o 1 4 0 713.02 715.63 30.77 o 2 4 0 3169.30 3191.78 53.94 o 3 4 0 22356.09 22485.02 439.50 o 4 4 0 5967.42 5702.00 87.75 o 5 4 0 1515.55 1530.03 55.80 o 6 4 0 179009.73 168111.47 1812.21 o 7 4 0 549.89 535.71 55.55 o 8 4 0 1061.11 1050.88 65.94 o 9 4 0 7065.01 6973.64 205.25 o 10 4 0 22627.74 21371.07 444.99 o 11 4 0 2778.93 2613.88 140.96 o 12 4 0 612.99 571.57 116.21 o 13 4 0 157.52 208.28 110.58 o 14 4 0 2525.38 2567.62 175.65 o 2 5 0 8392.20 8619.83 116.22 o 3 5 0 44220.92 43795.62 510.21 o 4 5 0 3664.46 3960.13 71.02 o 5 5 0 166.45 178.09 26.00 o 6 5 0 3867.87 4249.22 83.85 o 7 5 0 28064.60 27460.10 405.94 o 8 5 0 65.23 62.04 50.37 o 9 5 0 9409.41 9139.77 192.78 o 10 5 0 1099.39 1124.91 115.50 o 11 5 0 22.60 37.08 84.87 o 12 5 0 3.12 -93.53 94.42 o 13 5 0 1576.92 1832.40 163.35 o 0 6 0 19247.00 19190.47 465.08 o 1 6 0 735.48 698.97 30.98 o 2 6 0 53.92 173.74 74.62 o 3 6 0 67822.80 67663.91 745.00 o 4 6 0 3114.37 3003.57 62.79 o 5 6 0 1130.89 1118.24 41.83 o 6 6 0 47771.98 45769.26 623.24 o 7 6 0 1145.80 1109.48 65.18 o 8 6 0 493.90 554.49 64.44 o 9 6 0 10073.07 9760.96 243.61 o 10 6 0 10068.45 9949.50 311.41 o 11 6 0 32.40 -16.10 80.38 o 12 6 0 321.79 484.75 111.39 o 13 6 0 1060.55 1205.88 209.09 o 1 7 0 40592.51 40838.59 463.10 o 2 7 0 1358.38 1520.95 47.23 o 3 7 0 52108.60 53477.61 600.57 o 4 7 0 1017.88 1079.84 41.62 o 5 7 0 253.73 204.81 34.40 o 6 7 0 2142.85 2412.76 83.09 o 7 7 0 3549.28 3399.60 117.75 o 8 7 0 805.89 812.98 71.92 o 9 7 0 3986.66 4090.40 127.89 o 10 7 0 6274.84 5987.76 162.03 o 11 7 0 400.97 522.98 105.67 o 12 7 0 2391.52 2484.77 156.60 o 13 7 0 6695.59 6690.79 251.00 o 0 8 0 187243.67 180016.38 3854.15 o 1 8 0 6475.67 6507.99 125.56 o 2 8 0 1822.79 1713.80 47.15 o 3 8 0 27789.00 27313.47 329.21 o 4 8 0 7631.09 7425.96 119.21 o 5 8 0 17306.42 17536.77 262.72 o 6 8 0 336.44 484.18 70.66 o 7 8 0 104.32 133.42 43.07 o 8 8 0 4.28 1.03 50.07 o 9 8 0 7961.04 7821.52 190.45 o 10 8 0 5450.67 5261.91 155.52 o 11 8 0 211.60 188.58 103.72 o 12 8 0 13320.95 13929.69 361.57 o 13 8 0 50.24 30.90 116.57 o 1 9 0 16389.91 16155.36 253.26 o 2 9 0 245.48 222.24 36.93 o 3 9 0 28905.97 30173.68 363.98 o 4 9 0 26047.14 26527.98 385.62 o 5 9 0 1437.10 1484.77 50.01 o 6 9 0 2932.40 3048.39 115.20 o 7 9 0 2412.19 2276.19 78.01 o 8 9 0 7418.10 7629.57 151.40 o 9 9 0 11132.59 11253.19 279.62 o 10 9 0 852.05 836.58 80.25 o 11 9 0 219.03 237.10 79.20 o 12 9 0 1502.81 1520.36 212.02 o 13 9 0 14016.62 14882.97 549.43 o 0 10 0 81075.52 80528.13 1801.19 o 1 10 0 6106.26 6036.93 132.25 o 2 10 0 7076.84 7118.27 133.44 o 3 10 0 12446.14 12952.79 341.05 o 4 10 0 9120.36 9348.67 131.34 o 5 10 0 5793.68 5734.69 98.94 o 6 10 0 2515.59 2438.09 78.59 o 7 10 0 570.56 605.62 67.13 o 8 10 0 1849.32 1747.61 92.79 o 9 10 0 3866.39 3856.27 130.98 o 10 10 0 6614.86 6560.59 179.81 o 11 10 0 1252.89 1130.31 126.62 o 12 10 0 12304.27 12847.69 345.52 o 1 11 0 29.66 32.84 39.88 o 2 11 0 874.04 951.69 88.26 o 3 11 0 6281.34 5936.93 138.95 o 4 11 0 10734.04 11188.52 205.98 o 5 11 0 13194.26 13324.87 243.20 o 6 11 0 228.45 184.80 59.86 o 7 11 0 14376.84 14348.83 391.81 o 8 11 0 2049.54 1854.94 137.92 o 9 11 0 16839.49 16467.18 309.26 o 10 11 0 913.97 805.99 95.53 o 11 11 0 3095.90 3011.14 140.79 o 12 11 0 336.64 274.43 119.12 o 0 12 0 10674.56 10027.06 336.38 o 1 12 0 8071.87 8623.47 237.00 o 2 12 0 6914.21 6079.15 413.91 o 3 12 0 16033.41 15938.56 273.59 o 4 12 0 10855.20 11192.05 214.41 o 5 12 0 49.60 34.58 68.38 o 6 12 0 18217.67 18468.35 315.30 o 7 12 0 455.31 428.66 73.46 o 8 12 0 146.46 71.19 67.83 o 9 12 0 20579.81 19892.19 360.64 o 10 12 0 4659.49 4998.35 168.71 o 11 12 0 8503.08 8788.39 253.70 o 1 13 0 156.07 97.42 64.60 o 2 13 0 22944.87 22804.73 365.88 o 3 13 0 12522.37 12532.64 237.94 o 4 13 0 145.76 20.24 54.09 o 5 13 0 4541.24 4374.05 169.65 o 6 13 0 1941.54 1983.28 131.90 o 7 13 0 18497.57 18592.63 417.45 o 8 13 0 357.15 460.90 101.76 o 9 13 0 4383.39 4459.26 197.86 o 10 13 0 35.17 63.72 109.43 o 11 13 0 80.49 -46.94 113.82 o 0 14 0 59.10 -21.41 92.76 o 1 14 0 7447.96 6960.87 204.63 o 2 14 0 565.48 494.62 74.59 o 3 14 0 225.95 122.10 61.10 o 4 14 0 13263.69 13425.90 435.64 o 5 14 0 1534.41 1500.36 135.39 o 6 14 0 51116.23 49855.84 893.83 o 7 14 0 2510.10 2539.66 154.08 o 8 14 0 2559.85 2498.63 161.15 o 9 14 0 420.20 303.90 119.22 o 10 14 0 2611.23 2822.94 181.20 o 1 15 0 11072.70 10882.90 303.13 o 2 15 0 16043.42 15364.35 551.98 o 3 15 0 12992.30 12707.00 254.82 o 4 15 0 15.35 9.82 77.72 o 5 15 0 5494.02 5348.30 207.45 o 6 15 0 962.56 968.15 129.89 o 7 15 0 3754.63 3709.02 186.33 o 8 15 0 175.29 182.23 110.41 o 9 15 0 3492.43 3313.65 191.36 o 10 15 0 4262.25 4272.59 214.06 o 0 16 0 8.23 -102.44 102.44 o 1 16 0 614.25 507.78 98.26 o 2 16 0 911.83 884.81 153.67 o 3 16 0 10391.72 10046.77 286.70 o 4 16 0 10461.79 9903.02 289.13 o 5 16 0 8952.18 8635.99 273.46 o 6 16 0 9388.49 9475.04 292.66 o 7 16 0 2433.87 2675.27 168.64 o 8 16 0 2052.87 2452.92 173.94 o 9 16 0 1849.47 2011.59 173.73 o 1 17 0 10827.49 10917.78 297.54 o 2 17 0 39.77 5.51 91.97 o 3 17 0 5517.55 5656.86 306.57 o 4 17 0 4822.69 5045.64 205.34 o 5 17 0 2946.24 2821.05 165.38 o 6 17 0 982.84 885.71 137.79 o 7 17 0 520.94 594.00 132.94 o 8 17 0 11820.84 11886.74 368.75 o 0 18 0 15901.49 15625.82 541.27 o 1 18 0 1576.02 1690.95 259.93 o 2 18 0 3898.87 3821.43 196.73 o 3 18 0 4200.19 3882.44 276.50 o 4 18 0 1628.35 1817.81 169.01 o 5 18 0 11559.38 11196.76 331.76 o 6 18 0 32.49 64.23 118.20 o 7 18 0 2381.20 2541.97 184.88 o 1 19 0 202.96 101.93 110.15 o 2 19 0 10.63 -65.65 122.96 o 3 19 0 5069.65 5135.21 322.11 o 4 19 0 12445.54 12252.29 509.42 o 5 19 0 3531.53 3582.23 203.03 o 6 19 0 98.10 197.14 132.63 o 0 20 0 11869.39 11316.28 468.64 o 1 20 0 6080.62 5475.45 229.18 o 2 20 0 2952.56 2845.76 256.37 o 3 20 0 257.78 124.11 176.35 o 4 20 0 709.01 674.30 212.79 o 1 21 0 288.35 361.81 145.46 o 2 21 0 8352.34 8380.05 430.42 o -13 0 1 298.94 219.41 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