#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/82/2228266.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228266_Fobs loop_ _publ_author_name 'Silva, Patr\'icia' 'Fernandes, Jos\'e A.' 'Almeida Paz, Filipe A.' _publ_section_title ; catena-Poly[[triaquachlorido-\m~3~-malonato-cerium(III)] hemihydrate] ; _journal_coeditor_code CV2789 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1514 _journal_page_last m1515 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.949 _cell_angle_gamma 90.000 _cell_length_a 7.6340 _cell_length_b 14.3065 _cell_length_c 8.7370 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7303 _[local]_cod_data_source_file cv2789Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.85 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 13088.59 12268.26 279.67 o 3 0 0 331.73 382.91 15.18 o 4 0 0 20408.86 19434.87 442.84 o 5 0 0 4373.38 4337.07 108.41 o 6 0 0 23299.52 22650.06 505.93 o 7 0 0 6.73 11.06 5.24 o 8 0 0 5022.87 5108.23 138.01 o 9 0 0 4464.66 4714.02 134.01 o 10 0 0 2628.80 2726.34 93.26 o 2 1 0 1449.81 1419.07 20.81 o 3 1 0 2988.84 2728.29 72.24 o 4 1 0 122.01 128.32 6.37 o 5 1 0 6123.07 6129.39 104.11 o 6 1 0 1005.71 962.68 25.82 o 7 1 0 2052.83 2030.55 45.81 o 8 1 0 5.89 9.89 4.31 o 9 1 0 1727.18 1902.88 49.04 o 10 1 0 599.79 634.49 26.79 o 1 2 0 52.79 54.76 3.50 o 2 2 0 9416.07 9573.38 163.75 o 3 2 0 6904.06 7061.05 80.45 o 4 2 0 3542.71 3481.63 61.44 o 5 2 0 498.18 511.93 15.85 o 6 2 0 11090.92 10808.77 290.00 o 7 2 0 908.09 888.61 26.22 o 8 2 0 1491.17 1496.60 110.58 o 9 2 0 692.42 732.76 27.21 o 10 2 0 1269.42 1372.26 43.81 o 1 3 0 20153.10 18762.91 304.17 o 2 3 0 0.75 22.95 5.55 o 3 3 0 22137.28 21344.12 371.91 o 4 3 0 3536.21 3336.10 66.01 o 5 3 0 23635.62 23018.06 760.03 o 6 3 0 1523.43 1454.51 58.01 o 7 3 0 12308.26 12248.65 263.86 o 8 3 0 538.61 539.43 21.23 o 9 3 0 6848.61 6911.60 231.91 o 10 3 0 1265.06 1307.21 50.53 o 0 4 0 29944.10 26663.01 561.50 o 1 4 0 2041.41 2111.59 26.50 o 2 4 0 46.57 84.19 3.78 o 3 4 0 17.11 17.70 1.71 o 4 4 0 3565.71 3309.64 62.96 o 5 4 0 2220.36 2193.04 40.60 o 6 4 0 4313.55 4167.56 131.02 o 7 4 0 732.31 664.91 26.56 o 8 4 0 1119.92 1106.72 61.64 o 9 4 0 661.61 698.53 26.60 o 10 4 0 903.90 936.57 65.94 o 1 5 0 9966.16 9499.80 108.87 o 2 5 0 22.84 30.62 2.04 o 3 5 0 17361.58 17017.16 609.67 o 4 5 0 210.91 231.26 7.92 o 5 5 0 3432.00 3364.36 125.10 o 6 5 0 171.79 214.64 43.68 o 7 5 0 2601.18 2485.43 162.49 o 8 5 0 901.55 883.19 34.15 o 9 5 0 2264.52 2194.22 96.12 o 0 6 0 41285.54 37284.86 431.65 o 1 6 0 5258.03 5471.49 71.38 o 2 6 0 31176.58 29829.38 950.21 o 3 6 0 2680.26 2732.76 50.40 o 4 6 0 11327.82 10623.56 354.43 o 5 6 0 324.75 312.51 14.31 o 6 6 0 20103.23 19961.96 766.44 o 7 6 0 479.74 460.51 44.31 o 8 6 0 3741.30 3571.38 155.86 o 9 6 0 1873.41 1887.60 108.59 o 1 7 0 9020.17 8954.56 141.11 o 2 7 0 350.38 364.87 7.19 o 3 7 0 1970.93 1913.92 31.51 o 4 7 0 806.94 721.25 20.58 o 5 7 0 2759.29 2533.18 97.60 o 6 7 0 26.33 25.23 4.08 o 7 7 0 1066.72 989.35 56.09 o 8 7 0 324.34 324.33 41.66 o 9 7 0 6.95 46.44 30.56 o 0 8 0 7680.09 7707.91 88.97 o 1 8 0 1626.79 1783.01 23.31 o 2 8 0 7835.21 7443.47 88.98 o 3 8 0 286.50 273.63 7.18 o 4 8 0 8612.92 8318.76 283.28 o 5 8 0 1363.72 1225.68 27.19 o 6 8 0 5487.31 5161.99 262.55 o 7 8 0 1106.69 985.38 74.42 o 8 8 0 3911.46 3577.32 332.96 o 9 8 0 274.53 273.47 21.55 o 1 9 0 22217.30 20988.61 299.81 o 2 9 0 1395.93 1389.20 19.60 o 3 9 0 15754.19 15220.39 171.13 o 4 9 0 983.43 912.97 19.46 o 5 9 0 15137.05 13721.66 435.09 o 6 9 0 397.30 391.44 23.55 o 7 9 0 7400.53 6908.75 363.56 o 8 9 0 1835.66 1589.79 204.29 o 9 9 0 3553.68 3155.82 345.50 o 0 10 0 38.01 38.43 5.08 o 1 10 0 1429.26 1429.41 18.39 o 2 10 0 417.31 464.28 24.35 o 3 10 0 1356.38 1286.67 24.30 o 4 10 0 517.14 502.26 13.70 o 5 10 0 79.98 94.96 6.25 o 6 10 0 1914.53 1774.81 101.94 o 7 10 0 109.28 123.43 14.27 o 8 10 0 175.43 180.59 29.41 o 1 11 0 12361.79 12384.47 156.08 o 2 11 0 1053.37 1036.42 15.52 o 3 11 0 7263.15 6972.40 85.87 o 4 11 0 122.56 110.28 6.67 o 5 11 0 4581.08 4228.46 194.14 o 6 11 0 689.51 648.49 27.28 o 7 11 0 3472.31 3139.47 204.59 o 8 11 0 798.89 758.21 65.92 o 0 12 0 15369.12 15771.07 213.52 o 1 12 0 0.90 16.08 4.67 o 2 12 0 9424.80 9181.28 98.16 o 3 12 0 219.06 227.78 10.51 o 4 12 0 12506.04 11741.38 159.06 o 5 12 0 1823.08 1665.58 39.28 o 6 12 0 5747.44 5222.12 223.10 o 7 12 0 25.99 36.81 5.73 o 8 12 0 5494.60 4672.01 579.25 o 1 13 0 1519.93 1571.59 23.02 o 2 13 0 541.42 527.98 11.85 o 3 13 0 93.61 96.49 4.77 o 4 13 0 129.41 130.52 6.90 o 5 13 0 1183.07 1105.89 25.54 o 6 13 0 40.36 37.52 5.52 o 7 13 0 2.21 23.04 4.95 o 0 14 0 3005.60 3125.13 51.99 o 1 14 0 7.72 15.54 3.18 o 2 14 0 7989.86 7891.44 86.94 o 3 14 0 2.17 9.20 2.49 o 4 14 0 4942.01 4715.56 62.55 o 5 14 0 580.67 556.94 15.45 o 6 14 0 3368.69 3053.23 136.67 o 7 14 0 492.95 469.23 24.05 o 1 15 0 9493.58 9631.81 103.49 o 2 15 0 211.48 225.50 8.02 o 3 15 0 5886.80 5811.72 61.82 o 4 15 0 686.28 704.28 14.37 o 5 15 0 6591.04 6362.78 82.51 o 6 15 0 719.22 652.42 17.97 o 0 16 0 824.48 772.73 35.02 o 1 16 0 50.85 59.91 6.12 o 2 16 0 10.83 45.17 7.83 o 3 16 0 1.39 4.83 2.32 o 4 16 0 144.98 147.57 6.73 o 5 16 0 320.30 321.34 10.23 o 1 17 0 5596.52 5595.28 105.71 o 2 17 0 610.76 622.54 18.36 o 3 17 0 7636.10 7576.31 84.55 o 4 17 0 2.34 7.79 2.93 o 5 17 0 2036.42 2028.89 31.82 o 0 18 0 4813.84 4922.67 137.04 o 1 18 0 33.60 39.19 9.02 o 2 18 0 8567.07 8489.38 123.70 o 3 18 0 18.35 22.46 4.18 o 4 18 0 3512.62 3486.25 51.74 o 1 19 0 66.44 73.00 9.44 o 2 19 0 447.46 445.03 16.65 o -10 1 1 2756.67 2795.64 64.94 o -9 1 1 358.63 375.97 19.81 o -8 1 1 8309.50 8386.98 163.57 o -7 1 1 486.28 490.50 17.72 o -6 1 1 24587.01 25074.96 845.51 o -5 1 1 2707.03 2704.08 65.26 o -4 1 1 19204.15 19857.01 853.71 o -3 1 1 4162.71 4326.71 147.13 o -2 1 1 30580.53 29549.82 1236.06 o 1 1 1 94.39 111.17 2.83 o 2 1 1 15526.90 15510.07 174.23 o 3 1 1 8980.72 9206.10 208.68 o 4 1 1 17383.96 16613.77 213.42 o 5 1 1 432.68 432.43 14.85 o 6 1 1 4650.46 4588.40 91.75 o 7 1 1 1438.01 1413.38 37.75 o 8 1 1 6308.92 6311.73 192.97 o 9 1 1 2338.73 2458.24 68.31 o 10 1 1 4016.70 4118.88 103.93 o -10 2 1 1312.33 1353.49 40.24 o -9 2 1 6487.68 6716.43 123.66 o -8 2 1 6.96 14.44 4.47 o -7 2 1 7422.28 7507.93 132.09 o -6 2 1 2025.38 2017.07 96.33 o -5 2 1 7255.75 7194.40 119.22 o -4 2 1 47.59 55.96 3.24 o -3 2 1 27295.78 26629.81 681.82 o -2 2 1 124.94 143.33 5.35 o -1 2 1 27111.35 26541.66 677.66 o 0 2 1 2855.87 427.41 788.69 o 1 2 1 16037.48 16306.45 187.68 o 2 2 1 1535.53 1521.81 23.08 o 3 2 1 43518.85 44491.72 587.28 o 4 2 1 23.51 45.93 3.43 o 5 2 1 12608.53 12099.77 240.27 o 6 2 1 1473.84 1527.92 36.23 o 7 2 1 5680.83 5491.73 101.71 o 8 2 1 2632.01 2677.07 60.61 o 9 2 1 6273.15 6404.72 283.68 o 10 2 1 319.26 354.52 20.60 o -10 3 1 222.76 250.29 15.85 o -9 3 1 18.64 26.35 6.58 o -8 3 1 50.35 69.52 7.82 o -7 3 1 675.09 684.22 21.64 o -6 3 1 32.00 51.99 5.55 o -5 3 1 277.61 318.21 25.06 o -4 3 1 140.72 138.82 5.24 o -3 3 1 82.39 97.11 5.59 o -2 3 1 1175.74 1203.99 18.89 o -1 3 1 3078.43 3066.63 61.09 o 0 3 1 29.47 49.89 3.41 o 1 3 1 49.97 73.35 2.52 o 2 3 1 848.39 880.51 26.42 o 3 3 1 1369.02 1504.61 40.47 o 4 3 1 223.19 192.53 6.66 o 5 3 1 14.74 30.85 7.13 o 6 3 1 1108.99 1028.58 65.50 o 7 3 1 122.77 132.29 9.88 o 8 3 1 34.22 34.20 6.78 o 9 3 1 0.12 6.00 6.40 o -10 4 1 229.91 238.68 15.63 o -9 4 1 7010.53 6948.93 127.39 o -8 4 1 449.02 436.01 18.08 o -7 4 1 11124.63 11107.71 475.03 o -6 4 1 588.89 606.02 30.34 o -5 4 1 5688.02 5491.82 76.78 o -4 4 1 415.70 470.50 10.80 o -3 4 1 41244.93 39536.57 2343.31 o -2 4 1 171.28 195.12 7.73 o -1 4 1 30150.67 27981.59 667.42 o 0 4 1 1089.08 1133.26 10.85 o 1 4 1 11024.46 10766.96 173.12 o 2 4 1 330.24 338.36 8.09 o 3 4 1 36087.07 35347.93 1569.39 o 4 4 1 621.96 589.87 17.37 o 5 4 1 15554.08 15206.56 448.36 o 6 4 1 1511.77 1539.49 54.76 o 7 4 1 5634.38 5533.10 104.58 o 8 4 1 2456.53 2398.69 56.17 o 9 4 1 6655.88 6591.24 136.32 o -10 5 1 1751.69 1744.16 118.75 o -9 5 1 129.57 132.15 11.27 o -8 5 1 6549.51 6325.97 381.70 o -7 5 1 292.61 295.25 13.69 o -6 5 1 13966.80 13752.55 447.88 o -5 5 1 1492.10 1474.97 36.20 o -4 5 1 4566.51 4334.48 73.39 o -3 5 1 585.93 526.74 18.11 o -2 5 1 31555.88 30813.05 728.26 o -1 5 1 265.67 251.65 6.19 o 0 5 1 18054.04 17326.89 159.19 o 1 5 1 1020.68 1109.46 14.22 o 2 5 1 12526.68 12166.45 253.34 o 3 5 1 5305.51 5213.61 136.14 o 4 5 1 21418.97 21095.54 899.36 o 5 5 1 84.23 88.13 4.60 o 6 5 1 4445.99 4381.37 98.37 o 7 5 1 1405.09 1328.49 94.77 o 8 5 1 4558.93 4334.40 272.67 o 9 5 1 1410.44 1419.76 51.15 o -9 6 1 386.85 411.68 18.83 o -8 6 1 97.27 105.97 9.44 o -7 6 1 7.48 12.62 3.89 o -6 6 1 260.25 244.26 9.48 o -5 6 1 131.10 142.76 7.54 o -4 6 1 425.80 417.82 11.17 o -3 6 1 1189.64 1185.61 20.05 o -2 6 1 205.12 184.76 6.42 o -1 6 1 105.39 149.01 9.68 o 0 6 1 756.00 812.29 9.01 o 1 6 1 338.57 344.79 6.78 o 2 6 1 1370.92 1558.36 21.88 o 3 6 1 1039.02 1040.52 19.69 o 4 6 1 301.85 295.06 7.97 o 5 6 1 643.63 639.76 17.78 o 6 6 1 289.70 275.97 13.35 o 7 6 1 128.76 139.06 10.27 o 8 6 1 6.69 15.71 12.22 o 9 6 1 300.68 334.49 30.58 o -9 7 1 507.77 492.35 35.56 o -8 7 1 8713.01 8243.87 532.18 o -7 7 1 1317.55 1284.41 32.96 o -6 7 1 9765.53 9152.24 223.53 o -5 7 1 639.11 612.22 21.20 o -4 7 1 10953.39 10173.05 385.48 o -3 7 1 366.41 366.29 10.93 o -2 7 1 30830.91 29382.44 918.52 o -1 7 1 474.14 569.47 13.07 o 0 7 1 22978.62 22385.89 256.88 o 1 7 1 30.66 47.89 2.68 o 2 7 1 16515.82 16151.87 164.67 o 3 7 1 3863.89 3743.68 47.04 o 4 7 1 17472.83 16617.71 464.60 o 5 7 1 1207.37 1175.62 36.20 o 6 7 1 12247.19 11590.88 582.69 o 7 7 1 461.43 445.78 42.26 o 8 7 1 3760.35 3489.01 191.15 o 9 7 1 1534.83 1556.64 186.22 o -9 8 1 3119.58 2985.04 204.44 o -8 8 1 533.72 508.82 62.09 o -7 8 1 9972.36 9095.99 697.61 o -6 8 1 1261.24 1162.87 24.27 o -5 8 1 5066.83 4558.85 189.24 o -4 8 1 412.12 378.88 22.64 o -3 8 1 18048.05 17272.54 225.04 o -2 8 1 133.86 122.80 6.59 o -1 8 1 19507.49 18960.21 219.06 o 0 8 1 861.79 907.09 11.45 o 1 8 1 6667.30 6616.57 60.34 o 2 8 1 5331.44 5294.29 70.74 o 3 8 1 8724.91 8451.25 193.16 o 4 8 1 347.83 340.33 9.10 o 5 8 1 6682.79 6310.39 265.56 o 6 8 1 98.60 123.36 7.78 o 7 8 1 2543.59 2346.17 236.30 o 8 8 1 2348.87 2188.58 187.63 o 9 8 1 2630.41 2456.01 295.61 o -9 9 1 134.78 128.70 11.33 o -8 9 1 346.50 320.99 25.93 o -7 9 1 0.37 9.91 3.33 o -6 9 1 239.71 249.28 10.03 o -5 9 1 28.81 30.39 4.97 o -4 9 1 4473.11 4236.04 91.10 o -3 9 1 236.19 261.71 9.77 o -2 9 1 9.09 32.22 4.66 o -1 9 1 816.02 821.15 11.04 o 0 9 1 2938.30 2922.78 29.19 o 1 9 1 690.78 753.13 11.06 o 2 9 1 1184.51 1113.87 15.30 o 3 9 1 430.20 438.15 10.42 o 4 9 1 3.04 47.52 34.63 o 5 9 1 1404.51 1331.56 50.86 o 6 9 1 1359.28 1286.38 52.18 o 7 9 1 8.40 11.36 3.67 o 8 9 1 174.51 164.31 16.30 o -8 10 1 875.41 799.07 101.54 o -7 10 1 7833.82 7003.13 357.68 o -6 10 1 636.92 597.45 31.46 o -5 10 1 15544.61 13947.25 745.62 o -4 10 1 72.77 78.37 5.14 o -3 10 1 16195.79 15640.36 204.19 o -2 10 1 152.37 156.51 5.15 o -1 10 1 16765.62 16729.79 216.06 o 0 10 1 2.88 14.01 2.35 o 1 10 1 15859.56 16017.10 156.63 o 2 10 1 2049.89 2039.48 24.58 o 3 10 1 13082.74 12884.16 179.23 o 4 10 1 1161.12 1144.37 25.77 o 5 10 1 7823.63 7334.19 267.50 o 6 10 1 779.30 770.78 33.18 o 7 10 1 5491.33 5138.72 312.98 o 8 10 1 1686.59 1542.89 184.56 o -8 11 1 4700.84 4183.18 446.83 o -7 11 1 337.74 308.05 12.69 o -6 11 1 2734.56 2432.94 180.40 o -5 11 1 475.75 415.22 13.13 o -4 11 1 2631.14 2451.34 50.55 o -3 11 1 209.44 205.01 8.40 o -2 11 1 11538.81 11201.67 116.39 o -1 11 1 296.59 295.44 6.78 o 0 11 1 6904.32 6992.98 64.14 o 1 11 1 13.47 40.07 7.64 o 2 11 1 4550.50 4568.62 44.81 o 3 11 1 831.48 814.94 16.48 o 4 11 1 12444.86 11923.42 203.25 o 5 11 1 171.32 179.34 9.07 o 6 11 1 4344.49 3953.81 197.45 o 7 11 1 312.24 294.92 20.70 o 8 11 1 2064.16 1852.65 184.75 o -8 12 1 482.24 416.03 62.95 o -7 12 1 35.45 45.10 6.24 o -6 12 1 85.70 78.23 6.68 o -5 12 1 2756.81 2550.24 97.59 o -4 12 1 36.95 46.68 4.87 o -3 12 1 664.80 681.49 24.09 o -2 12 1 65.19 75.58 4.82 o -1 12 1 102.74 100.74 4.59 o 0 12 1 1053.61 1089.30 14.74 o 1 12 1 4803.36 4870.10 56.24 o 2 12 1 42.15 43.77 3.15 o 3 12 1 1292.27 1281.59 22.65 o 4 12 1 100.96 107.39 7.04 o 5 12 1 94.89 88.68 7.01 o 6 12 1 344.78 334.59 15.07 o 7 12 1 1153.19 1073.52 53.96 o -7 13 1 66.35 83.34 7.67 o -6 13 1 4975.58 4452.88 264.67 o -5 13 1 348.37 344.23 12.60 o -4 13 1 11231.83 10601.32 123.66 o -3 13 1 657.87 682.76 12.47 o -2 13 1 10577.40 10393.82 109.86 o -1 13 1 289.71 284.79 7.90 o 0 13 1 14396.83 14540.29 152.47 o 1 13 1 98.09 124.36 5.13 o 2 13 1 11143.93 10929.44 105.88 o 3 13 1 109.07 102.97 5.07 o 4 13 1 8783.47 8361.54 114.90 o 5 13 1 2182.93 2056.25 39.55 o 6 13 1 8404.71 7756.32 191.10 o 7 13 1 912.38 869.28 27.30 o -7 14 1 2916.70 2522.73 206.51 o -6 14 1 468.86 429.01 15.60 o -5 14 1 3632.26 3331.41 55.16 o -4 14 1 64.70 67.03 4.73 o -3 14 1 3382.43 3270.15 37.75 o -2 14 1 3.37 6.25 2.29 o -1 14 1 7214.03 7316.54 91.94 o 0 14 1 61.38 82.51 5.75 o 1 14 1 3380.72 3392.63 42.63 o 2 14 1 656.94 653.63 12.78 o 3 14 1 3952.84 3929.75 45.02 o 4 14 1 177.15 197.28 8.91 o 5 14 1 2937.27 2879.96 44.53 o 6 14 1 81.80 92.38 8.27 o 7 14 1 1151.68 1132.30 52.56 o -6 15 1 980.64 918.04 22.96 o -5 15 1 18.25 28.30 3.99 o -4 15 1 1549.48 1525.78 22.57 o -3 15 1 1322.21 1280.03 19.50 o -2 15 1 871.82 868.42 16.32 o -1 15 1 682.88 694.79 16.49 o 0 15 1 1229.15 1321.25 24.88 o 1 15 1 81.76 94.09 6.26 o 2 15 1 1811.13 1837.57 25.39 o 3 15 1 70.75 74.75 4.89 o 4 15 1 453.68 460.20 11.82 o 5 15 1 829.52 812.90 20.03 o 6 15 1 1769.66 1685.86 33.61 o -6 16 1 42.23 45.69 7.60 o -5 16 1 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