#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181112 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219289.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_2219289_Fobs loop_ _publ_author_name 'Xiong, Wei' 'Xing, Huihui' 'Su, Yan' 'Chen, Zilu' _publ_section_title ; (4-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-\k^2^O^4^,O^5^)(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-\k^2^O^4^,O^5^)bis(1,10-phenanthroline-\k^2^N,N')gadolinium(III) dihydrate ; _journal_coeditor_code CI2644 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1168 _journal_page_last m1169 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.955 _cell_angle_gamma 90.000 _cell_length_a 17.1580 _cell_length_b 14.5040 _cell_length_c 13.1970 _exptl_crystal_F_000 1716.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file ci2644Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI2644 C2/c R = 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 639.38 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 58000.29 57571.69 730.63 o 4 0 0 243.68 323.89 39.16 o 6 0 0 65054.08 62913.59 741.51 o 8 0 0 34183.16 34822.72 516.52 o 10 0 0 26190.90 26264.43 466.13 o 12 0 0 20646.54 20449.21 524.09 o 14 0 0 18649.52 19045.66 590.45 o 16 0 0 4766.64 4897.88 351.17 o 18 0 0 5288.23 4733.23 369.43 o 20 0 0 3376.32 3261.22 550.91 o 3 1 0 9909.03 10019.62 131.57 o 5 1 0 55539.50 54494.57 450.62 o 7 1 0 17191.13 16930.55 216.91 o 9 1 0 20455.85 20668.49 271.68 o 11 1 0 8525.46 8488.18 178.94 o 13 1 0 16036.84 16101.92 315.76 o 15 1 0 6376.76 6289.48 246.88 o 17 1 0 2213.92 2177.75 184.08 o 19 1 0 2525.42 2819.07 324.33 o 21 1 0 1726.31 1452.73 486.19 o 0 2 0 244.13 294.31 58.30 o 2 2 0 6138.94 6003.42 120.81 o 4 2 0 37244.42 38088.66 371.50 o 6 2 0 1502.36 1457.75 83.89 o 8 2 0 2297.84 2454.99 97.28 o 10 2 0 599.38 705.00 69.29 o 12 2 0 1740.86 1598.63 110.57 o 14 2 0 1078.35 1149.85 161.16 o 16 2 0 326.77 314.67 83.35 o 18 2 0 145.91 14.84 90.60 o 20 2 0 1.37 130.95 117.61 o 1 3 0 78.27 68.57 20.76 o 3 3 0 35142.05 34400.84 368.42 o 5 3 0 67205.20 69209.09 626.75 o 7 3 0 13458.11 13756.54 224.99 o 9 3 0 32266.88 32944.97 442.23 o 11 3 0 2334.27 2379.39 123.26 o 13 3 0 2147.21 2201.63 134.56 o 15 3 0 1609.82 1534.42 264.56 o 17 3 0 893.68 823.47 149.49 o 19 3 0 1627.57 1772.17 228.02 o 21 3 0 1007.55 662.33 184.61 o 0 4 0 49599.27 51122.52 734.04 o 2 4 0 870.34 757.70 48.78 o 4 4 0 84354.79 82350.15 696.36 o 6 4 0 53834.89 54104.50 483.26 o 8 4 0 22126.05 21581.34 349.63 o 10 4 0 14611.02 14642.73 274.46 o 12 4 0 10280.07 10468.25 248.76 o 14 4 0 9680.45 10038.05 328.89 o 16 4 0 3731.77 4428.20 296.48 o 18 4 0 5806.98 6080.49 384.64 o 20 4 0 3760.43 4051.22 335.72 o 1 5 0 33840.80 33667.12 443.34 o 3 5 0 10445.01 9753.72 182.68 o 5 5 0 23929.51 23536.53 282.69 o 7 5 0 11745.73 11326.13 296.09 o 9 5 0 27221.20 26553.85 327.75 o 11 5 0 12246.25 12214.31 263.18 o 13 5 0 9242.25 9129.58 287.29 o 15 5 0 5858.66 6405.73 261.02 o 17 5 0 3713.59 3412.06 281.92 o 19 5 0 5194.98 5196.55 595.17 o 21 5 0 2908.21 2682.15 522.38 o 0 6 0 3950.17 3819.37 499.02 o 2 6 0 6653.57 6320.06 153.72 o 4 6 0 621.50 925.82 67.93 o 6 6 0 4844.43 4904.34 126.08 o 8 6 0 23702.41 24263.06 329.24 o 10 6 0 4701.65 4924.61 171.93 o 12 6 0 3654.92 3398.22 217.03 o 14 6 0 1622.62 1284.51 157.74 o 16 6 0 541.42 503.25 126.69 o 18 6 0 1198.21 762.00 288.11 o 20 6 0 1559.03 1449.83 412.91 o 1 7 0 3847.80 3936.02 130.40 o 3 7 0 817.12 944.75 74.35 o 5 7 0 1141.26 1099.49 114.62 o 7 7 0 112.73 134.57 41.45 o 9 7 0 341.16 416.64 81.67 o 11 7 0 154.12 170.58 66.17 o 13 7 0 1131.43 1006.55 143.32 o 15 7 0 1716.89 1536.18 184.94 o 17 7 0 488.39 493.06 165.22 o 19 7 0 7.88 188.63 236.41 o 0 8 0 11360.17 10570.49 565.17 o 2 8 0 7153.68 6776.20 184.14 o 4 8 0 16413.25 17157.15 308.83 o 6 8 0 12423.81 13122.56 639.10 o 8 8 0 9662.81 9540.69 303.99 o 10 8 0 3925.84 3829.67 295.66 o 12 8 0 9065.99 9289.54 341.15 o 14 8 0 10176.26 10153.07 489.62 o 16 8 0 5586.77 4886.14 396.79 o 18 8 0 1905.94 2421.49 486.72 o 1 9 0 33883.65 33414.35 488.44 o 3 9 0 22020.77 22349.71 421.42 o 5 9 0 27313.09 27594.93 535.39 o 7 9 0 13552.73 13782.74 421.93 o 9 9 0 8894.50 9327.99 494.27 o 11 9 0 10792.49 10884.01 737.93 o 13 9 0 12178.15 11765.43 527.82 o 15 9 0 4497.02 4497.65 390.25 o 17 9 0 2667.54 2798.75 342.25 o 19 9 0 2883.44 2559.49 527.73 o 0 10 0 19939.35 20195.21 530.85 o 2 10 0 11782.07 12941.57 291.38 o 4 10 0 15779.86 16158.33 484.85 o 6 10 0 12458.32 12557.35 361.83 o 8 10 0 6358.35 6376.31 470.86 o 10 10 0 2332.26 2400.73 271.06 o 12 10 0 2180.25 2008.80 269.07 o 14 10 0 4763.88 4307.85 583.89 o 16 10 0 2527.88 2596.79 463.37 o 18 10 0 1125.50 1108.79 606.18 o 1 11 0 2379.15 2330.17 144.67 o 3 11 0 365.65 549.04 139.28 o 5 11 0 19.44 34.90 59.78 o 7 11 0 145.64 44.61 84.57 o 9 11 0 4.37 37.98 82.31 o 11 11 0 67.31 66.33 88.98 o 13 11 0 792.36 814.51 489.40 o 15 11 0 1029.85 505.02 303.62 o 17 11 0 73.90 159.07 173.65 o 0 12 0 1254.93 1480.41 183.15 o 2 12 0 3287.21 3343.92 267.61 o 4 12 0 6351.66 6780.34 288.53 o 6 12 0 4242.42 3938.37 315.31 o 8 12 0 3212.09 3133.25 639.52 o 10 12 0 657.28 847.13 209.67 o 12 12 0 962.35 892.99 196.94 o 14 12 0 797.67 557.88 313.96 o 16 12 0 994.19 852.87 231.76 o 1 13 0 8715.28 9359.63 342.67 o 3 13 0 12568.83 13539.19 428.53 o 5 13 0 15909.88 15708.96 583.07 o 7 13 0 8155.58 8571.66 448.44 o 9 13 0 3763.65 3868.00 452.14 o 11 13 0 3942.65 3603.54 431.45 o 13 13 0 5354.69 5278.53 444.45 o 15 13 0 1956.78 1453.85 276.59 o 0 14 0 8669.88 9907.40 682.84 o 2 14 0 5294.25 6429.48 408.99 o 4 14 0 14346.85 15663.12 482.87 o 6 14 0 9389.61 9406.65 475.25 o 8 14 0 8596.98 8529.76 929.23 o 10 14 0 8517.12 8615.79 495.19 o 12 14 0 3326.94 3320.36 383.77 o 14 14 0 2530.87 2096.31 417.90 o 1 15 0 481.23 379.00 153.78 o 3 15 0 1959.95 2114.74 393.12 o 5 15 0 8203.16 7524.38 437.62 o 7 15 0 725.89 756.92 200.22 o 9 15 0 940.96 764.08 210.13 o 11 15 0 3124.65 3602.65 396.90 o 13 15 0 1671.93 1449.68 281.36 o 0 16 0 2141.32 2603.34 464.26 o 2 16 0 873.51 773.79 214.79 o 4 16 0 4.59 87.72 176.86 o 6 16 0 43.70 268.25 139.58 o 8 16 0 696.15 497.00 317.71 o 10 16 0 616.15 225.27 216.44 o 1 17 0 7437.13 7922.21 497.49 o 3 17 0 2831.17 2368.72 488.15 o 5 17 0 2273.62 2482.11 498.85 o 7 17 0 2876.20 1976.84 476.38 o 9 17 0 4090.98 4031.40 428.62 o 0 18 0 8026.09 8224.73 727.05 o 2 18 0 4842.56 5217.74 672.14 o 4 18 0 5653.79 6526.73 751.30 o 6 18 0 2880.21 4181.18 671.43 o -21 1 1 935.66 791.83 231.22 o -19 1 1 1168.11 996.47 171.94 o -17 1 1 1859.81 2576.16 199.44 o -15 1 1 746.81 643.17 135.67 o -13 1 1 8290.40 8478.18 258.63 o -11 1 1 4219.84 4423.91 130.91 o -9 1 1 16224.01 16360.02 227.30 o -7 1 1 653.48 536.43 40.61 o -5 1 1 55619.04 57901.45 524.01 o -3 1 1 16375.17 16936.53 246.74 o -1 1 1 28155.06 27892.63 555.19 o 1 1 1 106976.92 98774.41 1067.10 o 3 1 1 27141.25 27208.38 274.96 o 5 1 1 27851.25 28833.26 321.77 o 7 1 1 16436.41 16271.23 220.66 o 9 1 1 21115.42 20908.50 282.95 o 11 1 1 14169.34 14204.55 244.70 o 13 1 1 4090.69 4317.87 164.08 o 15 1 1 2690.50 2920.18 194.29 o 17 1 1 2918.17 2679.37 202.76 o 19 1 1 2140.52 2204.24 244.71 o 21 1 1 1819.68 1662.86 294.07 o -22 2 1 2798.66 3077.05 400.07 o -20 2 1 2385.17 2472.54 444.70 o -18 2 1 4775.15 5437.27 366.47 o -16 2 1 5462.38 5699.76 290.98 o -14 2 1 5399.33 5793.00 224.32 o -12 2 1 12584.92 12461.34 262.78 o -10 2 1 21108.89 20227.39 317.55 o -8 2 1 18100.93 16804.13 259.71 o -6 2 1 390.73 539.49 46.70 o -4 2 1 408804.28 346933.63 4563.29 o -2 2 1 50850.25 50363.05 565.27 o 0 2 1 3819.65 3961.94 94.22 o 2 2 1 65281.90 60956.45 687.37 o 4 2 1 33362.01 32433.47 337.68 o 6 2 1 45139.34 44148.16 597.94 o 8 2 1 22586.05 22293.85 318.95 o 10 2 1 44526.49 45204.63 562.35 o 12 2 1 13034.79 13330.84 281.67 o 14 2 1 9097.10 9205.31 306.65 o 16 2 1 6944.96 6530.22 265.65 o 18 2 1 4477.41 4542.99 361.95 o 20 2 1 3755.95 4492.99 472.88 o -21 3 1 1745.35 2243.50 270.97 o -19 3 1 3157.23 3169.91 354.24 o -17 3 1 5222.33 4699.42 310.66 o -15 3 1 6106.22 5828.53 283.87 o -13 3 1 14822.74 14799.55 305.07 o -11 3 1 12604.07 12790.18 258.62 o -9 3 1 30358.12 30104.08 394.35 o -7 3 1 31465.80 30706.57 367.10 o -5 3 1 78991.60 76269.67 901.37 o -3 3 1 64295.48 64091.66 623.43 o -1 3 1 8379.67 8608.43 205.16 o 1 3 1 57756.18 55106.42 534.78 o 3 3 1 18907.36 19018.62 249.18 o 5 3 1 45482.02 43547.80 491.25 o 7 3 1 7714.54 7137.12 195.18 o 9 3 1 23220.03 23051.84 344.62 o 11 3 1 19376.31 19857.19 341.93 o 13 3 1 5164.50 5621.12 213.47 o 15 3 1 5721.21 5833.58 210.68 o 17 3 1 7377.74 7749.20 520.88 o 19 3 1 2430.74 2781.37 277.41 o 21 3 1 1176.62 1374.95 368.34 o -20 4 1 434.76 445.07 177.02 o -18 4 1 706.62 724.97 157.54 o -16 4 1 803.10 860.59 149.09 o -14 4 1 1548.47 1448.34 140.94 o -12 4 1 12960.94 13889.81 286.08 o -10 4 1 23452.69 23214.57 352.95 o -8 4 1 161.94 340.33 73.73 o -6 4 1 1367.64 1558.22 57.91 o -4 4 1 12847.03 13299.25 178.13 o -2 4 1 30187.75 30518.40 440.71 o 0 4 1 258.75 198.84 30.84 o 2 4 1 1770.19 1752.59 71.92 o 4 4 1 14418.18 15034.30 266.67 o 6 4 1 828.26 1063.01 73.62 o 8 4 1 6196.95 5938.42 171.02 o 10 4 1 3529.60 3662.95 139.87 o 12 4 1 663.93 700.19 80.96 o 14 4 1 643.37 491.59 78.86 o 16 4 1 445.26 341.80 111.66 o 18 4 1 539.87 650.16 151.21 o 20 4 1 1136.41 600.11 307.01 o -21 5 1 157.61 240.36 147.04 o -19 5 1 549.64 467.61 160.39 o -17 5 1 1005.12 983.13 167.56 o -15 5 1 1261.62 1271.68 141.90 o -13 5 1 3657.37 3769.59 319.15 o -11 5 1 358.37 317.97 118.68 o -9 5 1 3637.58 3642.23 125.71 o -7 5 1 12639.73 12853.67 217.64 o -5 5 1 237.29 143.72 28.64 o -3 5 1 15084.05 14970.22 246.89 o -1 5 1 369.50 411.97 42.96 o 1 5 1 2008.02 1863.57 79.88 o 3 5 1 11244.66 11521.16 211.11 o 5 5 1 33098.47 35730.96 358.17 o 7 5 1 4065.04 4323.79 129.18 o 9 5 1 765.34 645.06 74.08 o 11 5 1 2414.41 2638.97 163.30 o 13 5 1 1433.13 1323.60 191.79 o 15 5 1 1703.88 1836.64 238.29 o 17 5 1 1719.40 2328.88 519.35 o 19 5 1 325.93 514.89 275.27 o -20 6 1 1539.47 2019.63 467.11 o -18 6 1 4265.43 3953.79 315.54 o -16 6 1 7682.53 7522.83 297.84 o -14 6 1 9888.22 9581.76 313.05 o -12 6 1 7733.19 8121.35 269.49 o -10 6 1 15818.55 16118.78 359.97 o -8 6 1 62295.27 64024.01 705.07 o -6 6 1 7627.96 7758.19 165.79 o -4 6 1 17694.32 17218.81 414.79 o -2 6 1 25112.63 25097.97 342.81 o 0 6 1 39722.80 38085.28 462.94 o 2 6 1 34429.84 34082.93 436.82 o 4 6 1 33371.93 34185.82 446.86 o 6 6 1 11098.80 10924.16 181.15 o 8 6 1 8496.66 8063.35 180.15 o 10 6 1 13810.65 13920.23 305.57 o 12 6 1 8237.32 8361.08 350.27 o 14 6 1 8645.46 8989.65 345.53 o 16 6 1 6592.09 6798.00 537.53 o 18 6 1 3654.16 3758.29 553.05 o 20 6 1 1869.40 1540.04 416.12 o -19 7 1 2399.63 2044.95 456.06 o -17 7 1 4868.62 5115.01 469.61 o -15 7 1 9833.15 9938.36 411.92 o -13 7 1 10169.28 10683.66 371.46 o -11 7 1 9354.85 9679.57 333.19 o -9 7 1 33750.80 33565.08 625.42 o -7 7 1 22498.32 23498.54 444.76 o -5 7 1 27000.71 26607.30 372.10 o -3 7 1 42068.98 42149.70 514.11 o -1 7 1 58549.45 58082.80 653.54 o 1 7 1 20542.98 18745.38 310.42 o 3 7 1 4417.09 3757.51 132.14 o 5 7 1 42788.42 41331.13 533.15 o 7 7 1 7396.32 7476.33 155.86 o 9 7 1 15102.86 15128.07 471.59 o 11 7 1 10779.76 10424.15 339.06 o 13 7 1 5645.02 5663.80 347.51 o 15 7 1 7538.44 7469.56 419.75 o 17 7 1 6768.38 6833.16 1139.25 o 19 7 1 1961.86 2226.45 481.73 o -20 8 1 1496.45 1748.99 454.27 o -18 8 1 1542.06 1572.13 415.76 o -16 8 1 1285.50 1240.16 228.07 o -14 8 1 2961.56 3543.59 260.09 o -12 8 1 3113.83 2691.03 214.28 o -10 8 1 5216.09 5400.91 268.41 o -8 8 1 5838.01 6390.49 354.61 o -6 8 1 5668.55 5811.29 216.33 o -4 8 1 7965.26 7868.13 192.71 o -2 8 1 10579.73 10815.74 233.99 o 0 8 1 7479.97 7273.96 205.11 o 2 8 1 5424.37 5376.21 166.23 o 4 8 1 30190.56 31870.88 464.47 o 6 8 1 4542.06 4381.54 162.79 o 8 8 1 3763.06 3708.96 134.10 o 10 8 1 13042.70 13671.08 509.99 o 12 8 1 2624.04 3181.35 600.11 o 14 8 1 865.67 676.96 170.34 o 16 8 1 2890.72 2978.36 633.10 o 18 8 1 1019.90 497.78 301.30 o -19 9 1 85.80 262.79 253.52 o -17 9 1 36.63 53.59 126.83 o -15 9 1 57.56 132.95 114.20 o -13 9 1 92.64 167.68 106.45 o -11 9 1 108.52 143.83 67.52 o -9 9 1 546.34 443.46 145.62 o -7 9 1 238.18 289.22 145.84 o -5 9 1 1145.57 1546.57 139.94 o -3 9 1 2.67 15.07 30.08 o -1 9 1 521.06 637.08 83.27 o 1 9 1 545.60 478.90 65.91 o 3 9 1 1246.14 1204.47 97.23 o 5 9 1 232.77 323.65 56.41 o 7 9 1 41.58 51.44 46.44 o 9 9 1 122.04 64.75 74.97 o 11 9 1 61.67 34.78 92.00 o 13 9 1 173.93 168.22 111.77 o 15 9 1 62.20 37.15 110.69 o 17 9 1 42.98 218.68 143.82 o -18 10 1 1687.19 1780.43 294.39 o -16 10 1 1689.56 1846.08 286.48 o -14 10 1 1694.52 1294.30 231.31 o -12 10 1 2826.46 3376.74 327.50 o -10 10 1 4536.05 4438.06 251.64 o -8 10 1 9077.64 9075.44 418.22 o -6 10 1 9613.75 10005.19 322.29 o -4 10 1 8400.39 8904.02 535.46 o -2 10 1 2237.51 2375.62 133.82 o 0 10 1 6962.03 6811.65 324.81 o 2 10 1 8283.19 8412.60 234.05 o 4 10 1 11149.44 10563.09 266.33 o 6 10 1 3580.96 3598.08 278.25 o 8 10 1 5585.02 5778.89 471.21 o 10 10 1 5195.21 4871.24 362.94 o 12 10 1 6750.81 7400.45 869.68 o 14 10 1 2840.48 2714.60 368.70 o 16 10 1 578.38 390.53 175.46 o 18 10 1 1430.93 1605.26 290.99 o -17 11 1 5193.01 4781.97 449.83 o -15 11 1 7848.51 7306.00 465.63 o -13 11 1 3543.07 3535.36 348.95 o -11 11 1 3402.78 3935.98 454.28 o -9 11 1 12885.08 13066.29 745.24 o -7 11 1 13870.33 13659.65 535.40 o -5 11 1 19225.03 19392.54 1065.46 o -3 11 1 13608.68 13679.46 393.35 o -1 11 1 12569.85 12935.20 305.10 o 1 11 1 22462.57 24383.23 441.18 o 3 11 1 19789.47 20272.01 396.76 o 5 11 1 20503.23 20116.17 639.09 o 7 11 1 11846.30 11462.08 484.01 o 9 11 1 14074.51 14421.84 569.23 o 11 11 1 4957.19 5665.19 508.12 o 13 11 1 5583.32 6022.24 442.99 o 15 11 1 5584.05 5997.97 470.86 o 17 11 1 3208.71 3415.11 464.08 o -16 12 1 3123.02 4237.10 431.24 o -14 12 1 3916.98 3895.39 392.07 o -12 12 1 3318.18 3224.60 374.76 o -10 12 1 5424.39 5956.39 399.77 o -8 12 1 10522.64 10543.44 489.22 o -6 12 1 9336.26 9012.05 438.64 o -4 12 1 11788.87 12754.97 398.07 o -2 12 1 4243.12 4885.25 246.56 o 0 12 1 17259.20 18969.05 479.03 o 2 12 1 13200.17 13485.58 399.71 o 4 12 1 17835.39 18002.57 475.46 o 6 12 1 17958.52 19086.66 500.09 o 8 12 1 2610.86 2605.41 286.39 o 10 12 1 4198.24 3952.17 356.33 o 12 12 1 3825.48 3755.98 368.37 o 14 12 1 3669.59 3695.44 390.03 o 16 12 1 3365.75 3214.21 397.32 o 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